Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](N)CCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2
Standard InChI: InChI=1S/C81H136N32O18S3/c1-44(2)35-53-69(123)99-50(17-10-28-96-79(88)89)67(121)108-57(72(126)103-52(76(130)131)18-11-29-97-80(90)91)39-133-33-24-62(116)111-41-110-42-112(43-111)63(117)25-34-134-40-58(71(125)101-48(15-8-26-94-77(84)85)65(119)102-51(68(122)104-53)20-21-60(83)114)109-74(128)59-19-12-31-113(59)75(129)55(36-45(3)4)106-66(120)49(16-9-27-95-78(86)87)100-70(124)54(37-46-13-6-5-7-14-46)105-73(127)56(38-132-32-23-61(110)115)107-64(118)47(82)22-30-98-81(92)93/h5-7,13-14,44-45,47-59H,8-12,15-43,82H2,1-4H3,(H2,83,114)(H,99,123)(H,100,124)(H,101,125)(H,102,119)(H,103,126)(H,104,122)(H,105,127)(H,106,120)(H,107,118)(H,108,121)(H,109,128)(H,130,131)(H4,84,85,94)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H4,92,93,98)/t47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+/m1/s1
Standard InChI Key: LGQLNWQEQFHRAS-QAMFFSONSA-N
Molfile:
RDKit 2D
134138 0 0 0 0 0 0 0 0999 V2000
8.4250 -4.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3194 -5.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3947 -7.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9431 -11.2271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8838 -6.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6280 -8.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9322 -9.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1093 -9.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0953 -11.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6961 -9.1218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7452 -7.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5386 -8.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4891 -9.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2235 -10.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7823 -4.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 -7.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6163 -14.4119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.9046 -8.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.3585 -10.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6953 -5.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8241 -13.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0699 -10.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 -7.9496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5549 -7.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8913 -5.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4963 -11.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3306 -8.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4408 -7.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4117 -5.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0850 -10.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5017 -9.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9973 -3.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3618 -9.5645 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9518 -8.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5031 -11.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1983 -12.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4105 -7.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8136 -12.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7950 -10.2776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.1819 -14.4024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8102 -12.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4648 -6.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7109 -4.7057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3797 -8.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5555 -6.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2199 -10.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6219 -4.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2683 -9.2443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7926 -10.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6333 -9.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5058 -12.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5593 -14.8856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2369 -7.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0707 -11.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7501 -8.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6610 -11.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5008 -10.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9873 -5.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3531 -10.0381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.3518 -8.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7765 -9.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0203 -7.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7788 -9.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5076 -11.1232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.7558 -5.4817 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.5109 -10.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9433 -8.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4751 -8.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2218 -11.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0871 -11.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2621 -5.3314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8125 -7.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0443 -5.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1714 -6.6748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.6437 -10.6866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2767 -5.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3962 -9.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4471 -9.4432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1320 -7.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2096 -9.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3019 -8.4410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3786 -11.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3666 -10.7331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2246 -11.1757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1922 -5.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8990 -5.4494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7174 -3.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9902 -14.8707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8484 -10.7377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1608 -7.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6184 -5.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8043 -11.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9367 -10.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2156 -10.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6239 -8.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3229 -6.4134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6730 -7.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8657 -7.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9341 -10.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6454 -9.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9382 -11.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6486 -10.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9520 -11.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4283 -3.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5329 -12.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6048 -9.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6285 -12.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5157 -11.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7847 -8.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2066 -11.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2618 -13.6462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7653 -5.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5467 -13.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9138 -13.1702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2282 -10.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 -7.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2708 -14.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7077 -5.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4750 -5.4283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1380 -3.0623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6693 -11.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1750 -4.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2200 -9.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.9106 -14.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3773 -12.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9805 -6.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1315 -4.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3668 -8.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0238 -9.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9258 -10.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2414 -3.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4834 -3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7275 -3.0272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4812 -4.3403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10 67 1 0
114124 1 0
53116 2 0
19 60 1 1
80 13 1 0
14101 1 0
22 54 2 0
120104 1 0
12106 1 0
119112 1 0
122 71 1 0
110 36 1 0
66 84 1 0
118 20 1 1
129 34 1 1
126 76 2 0
5 74 1 0
6 24 1 0
86 85 1 0
2 73 1 0
70 9 1 6
13 68 1 0
95 18 1 0
59129 1 0
56 83 1 0
92 66 1 0
7 50 1 0
124 17 1 0
85119 1 0
34 6 1 0
16 53 1 0
90 98 2 0
79 72 2 0
79 81 1 0
118 58 1 0
128 10 1 0
105113 1 0
115 4 1 0
84 93 1 0
66 31 2 0
26110 1 0
1127 2 0
33 77 1 0
81 12 1 0
41108 1 0
76 45 1 0
69107 1 0
102 82 1 0
35115 1 6
14 80 1 1
6 44 1 0
71 20 1 0
87 32 1 0
61 78 2 0
82125 2 0
3 79 1 0
8128 1 0
93 7 1 1
74 90 1 0
106 99 2 0
3 96 1 6
5 86 1 0
102100 1 1
93 56 1 0
83 70 1 0
109 8 1 0
12109 1 6
111117 1 0
97116 1 0
92 38 1 6
4102 1 0
42 74 1 0
107 51 1 0
101103 2 0
30 92 1 0
19 22 1 0
57 26 1 6
28 77 1 0
38105 1 0
64 14 1 0
11 62 2 0
101 75 1 0
117 88 2 0
36114 1 0
113111 1 0
116126 1 0
112 15 2 0
55 11 1 0
43118 1 0
90 28 1 0
104 87 1 1
94130 1 0
39 57 1 0
25122 1 0
49 64 1 0
73 65 1 0
91 47 2 0
91 2 1 0
129 61 1 0
89 35 1 0
104 1 1 0
50 95 1 0
45 16 2 0
11 37 1 0
95 27 2 0
9 41 1 0
3 97 1 0
1 43 1 0
124 40 2 0
86 91 1 0
61 89 1 0
112 25 1 0
119 42 1 0
35 51 1 0
68 55 1 0
56121 2 0
70 49 1 0
60 65 1 0
115 46 2 0
57 94 1 0
58 29 2 0
75 19 1 0
82 30 1 0
94123 2 0
67 48 2 0
117 52 1 0
41 21 1 0
49 63 2 0
58 96 1 0
100 33 1 0
106 59 1 0
22 39 1 0
67 23 1 0
69 89 1 0
32131 1 0
131132 1 0
132133 1 0
132134 2 0
M END