Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

vaby D

ID: ALA2041150

PubChem CID: 70692401

Max Phase: Preclinical

Molecular Formula: C127H188N36O40S6

Molecular Weight: 3051.51

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]([C@@H](C)O)CN4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2

Standard InChI:  InChI=1S/C127H188N36O40S6/c1-57(2)38-74-123(200)161-35-20-29-86(161)116(193)155-97(58(3)4)118(195)150-79-52-205-206-53-80-112(189)157-101(63(10)167)122(199)153-82-55-207-204-51-78(134-45-77(60(7)164)149-107(184)70(31-32-95(176)177)140-91(172)48-138-105(79)182)109(186)144-71(39-65-22-13-12-14-23-65)103(180)136-46-90(171)135-47-94(175)154-99(61(8)165)120(197)152-81(110(187)146-73(42-89(129)170)108(185)159-102(64(11)168)126(203)163-37-18-27-84(163)114(191)139-50-93(174)142-80)54-208-209-56-83(113(190)158-100(62(9)166)121(198)143-69(26-17-33-132-127(130)131)106(183)145-72(41-88(128)169)104(181)137-49-92(173)141-74)151-119(196)98(59(5)6)156-117(194)87-30-21-36-162(87)124(201)75(40-66-44-133-68-25-16-15-24-67(66)68)148-115(192)85-28-19-34-160(85)125(202)76(43-96(178)179)147-111(82)188/h12-16,22-25,44,57-64,69-87,97-102,133-134,164-168H,17-21,26-43,45-56H2,1-11H3,(H2,128,169)(H2,129,170)(H,135,171)(H,136,180)(H,137,181)(H,138,182)(H,139,191)(H,140,172)(H,141,173)(H,142,174)(H,143,198)(H,144,186)(H,145,183)(H,146,187)(H,147,188)(H,148,192)(H,149,184)(H,150,195)(H,151,196)(H,152,197)(H,153,199)(H,154,175)(H,155,193)(H,156,194)(H,157,189)(H,158,190)(H,159,185)(H,176,177)(H,178,179)(H4,130,131,132)/t60-,61-,62-,63-,64-,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,97+,98+,99+,100+,101+,102+/m1/s1

Standard InChI Key:  XIIXGSLOVPMUHO-SYZCISFVSA-N

Molfile:  

     RDKit          2D

224234  0  0  0  0  0  0  0  0999 V2000
   -5.1070   -5.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8200   -6.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310   -5.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2450   -6.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5290   -4.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6566  -24.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200  -24.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993  -23.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2320  -24.7463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7748  -24.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0775  -24.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3536  -24.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -8.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -8.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -6.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -7.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3737   -6.9074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875   -6.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -4.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -5.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -6.1286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -5.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -4.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -4.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -4.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164   -5.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -4.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -5.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -8.2341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -6.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -5.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -3.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -4.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -4.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -4.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -3.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -5.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910   -4.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910   -5.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018   -6.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206   -5.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338   -6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338   -6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7446   -5.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4570   -6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1678   -4.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1678   -5.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4570   -6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1678   -7.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7446   -7.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8866   -6.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063   -5.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3106   -6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3106   -6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063   -4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3106   -4.5132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0215   -5.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412   -6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4600   -4.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4600   -5.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412   -6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4600   -7.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4600   -8.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1644   -6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1644   -6.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8896   -5.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5982   -6.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5982   -6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8896   -4.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5911   -4.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1674   -4.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3114   -5.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0717   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5103   -7.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1768   -6.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7524   -5.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4821   -4.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3639   -4.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9331   -7.1590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0270   -7.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4508   -7.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7897   -8.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8861   -9.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6489   -9.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1019  -10.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7541  -10.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3010   -8.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0637   -9.2550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5168  -10.5725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6185  -11.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0360  -11.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3815  -11.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9520  -11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0628  -12.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2037  -11.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4777  -12.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2405  -12.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6871  -14.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3391  -13.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8925  -12.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5523  -13.5029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.1019  -13.9796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1909  -14.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7752  -14.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5200  -15.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5620  -16.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9717  -16.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0642  -15.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2077  -16.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0750  -17.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2802  -16.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9697  -17.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5685  -16.9107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921  -16.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2396  -15.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6129  -15.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1682  -17.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7791  -18.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3497  -18.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1713  -19.5340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0852  -18.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9746  -19.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6218  -19.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3883  -19.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5050  -18.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8545  -18.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6079  -15.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9117  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6748  -16.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9448  -16.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1480  -15.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2859  -14.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3898  -14.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0413  -17.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0770  -17.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6561  -17.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3772  -18.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8134  -18.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5044  -17.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8442  -19.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4284  -19.0956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7287  -19.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5008  -20.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7708  -20.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9921  -19.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9592  -18.3388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0735  -20.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1064  -21.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6883  -21.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4126  -22.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8400  -22.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5306  -21.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818  -22.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4457  -22.9044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7562  -23.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3281  -23.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0366  -22.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0360  -22.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3217  -21.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0295  -20.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3210  -20.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6084  -22.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8901  -21.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768  -22.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934  -20.8859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6068  -20.4696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5906  -19.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1688  -19.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8862  -19.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8748  -18.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1713  -18.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4474  -16.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1616  -17.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4538  -18.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396  -18.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310  -18.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387  -17.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8684  -16.7680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0136  -15.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6091  -15.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3686  -15.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7705  -15.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7217  -17.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2751  -16.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4636  -14.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8088  -14.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731  -13.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9136  -13.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591  -14.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3944  -13.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9551  -15.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2589  -12.8349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644  -12.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9427  -11.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7088  -11.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1222  -11.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2173  -10.8854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.0080  -14.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2753  -15.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0837  -15.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7232  -16.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404  -12.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1227  -14.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9528  -21.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6171  -19.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0860  -16.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1885  -17.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1169  -11.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7004  -10.9985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5222   -8.4433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9837   -6.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0271   -5.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7429   -5.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925   -6.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -6.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -6.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 16 17  1  0
 20 21  1  0
 23 27  1  0
 30 33  1  0
 36 44  1  0
 47 48  1  0
 51 52  1  0
 55 59  1  0
 62 65  1  0
 68 73  1  0
 76 80  1  0
 83 87  1  0
 90 91  1  0
 94 97  1  0
100104  1  0
107110  1  0
113114  1  0
117121  1  0
124135  1  0
138142  1  0
145149  1  0
152155  1  0
158162  1  0
165166  1  0
169174  1  0
177178  1  0
181186  1  0
189193  1  0
196200  1  0
 13 14  1  0
 14 16  1  0
 16 15  2  0
 17 18  1  0
 18 20  1  0
 20 19  2  0
 22 21  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  1
 24 26  1  0
 27 28  1  0
 28 30  1  0
 30 29  2  0
 28 31  1  0
 31 32  1  0
 33 34  1  0
 34 36  1  0
 36 35  2  0
 34 37  1  1
 37 39  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 44 45  1  0
 45 47  1  0
 47 46  2  0
 48 49  1  0
 49 51  1  0
 51 50  2  0
 52 53  1  0
 53 55  1  0
 55 54  2  0
 53 56  1  0
 56 57  1  6
 56 58  1  0
 59 60  1  0
 60 62  1  0
 62 61  2  0
 60 63  1  0
 63 64  1  0
 65 66  1  0
 66 68  1  0
 68 67  2  0
 66 69  1  6
 69 70  1  0
 70 71  2  0
 70 72  1  0
 74 73  1  0
 74 76  1  0
 76 75  2  0
 74 77  1  0
 77 78  1  1
 77 79  1  0
 80 81  1  0
 81 83  1  0
 83 82  2  0
 81 84  1  0
 85 86  1  0
 86 84  1  0
 85 80  1  0
 87 88  1  0
 88 90  1  0
 90 89  2  0
 92 91  1  0
 92 94  1  0
 94 93  2  0
 92 95  1  0
 95 96  1  0
 98 97  1  0
 98100  1  0
100 99  2  0
 98101  1  0
101102  1  6
101103  1  0
105104  1  0
105107  1  0
107106  2  0
105108  1  0
108109  1  0
111110  1  0
111113  1  0
113112  2  0
114115  1  0
115117  1  0
117116  2  0
115118  1  0
119120  1  0
120118  1  0
119114  1  0
121122  1  0
122124  1  0
124123  2  0
122125  1  1
125127  1  0
126127  2  0
127129  1  0
128126  1  0
130128  1  0
129130  2  0
130131  1  0
131132  2  0
132133  1  0
133134  2  0
134129  1  0
135136  1  0
136138  1  0
138137  2  0
136139  1  0
140141  1  0
141139  1  0
140135  1  0
142143  1  0
143145  1  0
145144  2  0
143146  1  1
146147  1  0
146148  1  0
149150  1  0
150152  1  0
152151  2  0
150153  1  0
153154  1  0
156155  1  0
156158  1  0
158157  2  0
156159  1  0
159160  1  6
159161  1  0
162163  1  0
163165  1  0
165164  2  0
166167  1  0
167169  1  0
169168  2  0
167170  1  1
170171  1  0
171172  2  0
171173  1  0
174175  1  0
175177  1  0
177176  2  0
178179  1  0
179181  1  0
181180  2  0
179182  1  1
182183  1  0
183184  1  0
183185  1  0
186187  1  0
187189  1  0
189188  2  0
187190  1  0
191192  1  0
192190  1  0
191186  1  0
193194  1  0
194196  1  0
196195  2  0
194197  1  1
197198  1  0
197199  1  0
200201  1  0
201203  1  0
203202  2  0
201204  1  0
204205  1  0
111206  1  1
206207  1  0
207208  2  0
207209  1  0
163 10  1  1
 18  1  1  1
203 13  1  0
 32109  1  0
 64154  1  0
205 96  1  0
201210  1  1
187211  1  1
156212  1  6
150213  1  1
136214  1  1
115215  1  6
105216  1  6
 98217  1  1
 92218  1  6
 81219  1  6
 74220  1  6
 60221  1  6
 53222  1  1
 28223  1  1
 22224  1  1
M  END

Associated Targets(Human)

U-937/GTB (73 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 3051.51Molecular Weight (Monoisotopic): 3049.2108AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Yeshak MY, Burman R, Asres K, Göransson U..  (2011)  Cyclotides from an extreme habitat: characterization of cyclic peptides from Viola abyssinica of the Ethiopian highlands.,  74  (4): [PMID:21434649] [10.1021/np100790f]

Source