Canonical SMILES: CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O
Standard InChI: InChI=1S/C93H155N31O27S/c1-48(2)72(123-70(131)43-106-78(137)65(42-69(99)130)120-82(141)60(30-21-38-105-93(102)103)116-86(145)63(118-77(136)55(97)45-125)40-53-22-10-8-11-23-53)89(148)107-44-71(132)124-73(52(6)128)90(149)110-51(5)75(134)112-62(33-39-152-7)85(144)114-58(28-16-19-36-96)81(140)113-56(26-14-17-34-94)79(138)109-50(4)76(135)121-66(46-126)88(147)119-64(41-54-24-12-9-13-25-54)87(146)117-61(31-32-68(98)129)84(143)115-59(29-20-37-104-92(100)101)80(139)108-49(3)74(133)111-57(27-15-18-35-95)83(142)122-67(47-127)91(150)151/h8-13,22-25,48-52,55-67,72-73,125-128H,14-21,26-47,94-97H2,1-7H3,(H2,98,129)(H2,99,130)(H,106,137)(H,107,148)(H,108,139)(H,109,138)(H,110,149)(H,111,133)(H,112,134)(H,113,140)(H,114,144)(H,115,143)(H,116,145)(H,117,146)(H,118,136)(H,119,147)(H,120,141)(H,121,135)(H,122,142)(H,123,131)(H,124,132)(H,150,151)(H4,100,101,104)(H4,102,103,105)/t49-,50-,51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-/m0/s1
Standard InChI Key: PJGJGTXURNBPOD-APMADJRRSA-N
Molfile:
RDKit 2D
152153 0 0 1 0 0 0 0 0999 V2000
-10.9338 -2.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2124 -4.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2111 -3.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9326 -2.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7857 -3.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0800 -2.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0729 -2.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7869 -4.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0683 -5.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0754 -4.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3541 -4.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6452 -4.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6465 -5.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3553 -5.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2086 0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6421 -2.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9171 -4.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9184 -3.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6409 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9209 -1.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9221 -0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4876 -3.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7783 -2.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7771 -2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4864 -4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7746 -4.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7733 -5.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3485 -2.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6312 -4.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 -3.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1976 -3.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5159 -2.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5171 -2.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1964 -4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5196 -4.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9155 -4.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 -2.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 -4.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 -3.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 -3.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 -2.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8048 -2.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0912 -4.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3763 -4.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2379 -2.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9551 -4.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9539 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3789 -3.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0965 -2.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0978 -2.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3802 -4.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1003 -4.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1015 -5.4246 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.8176 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5283 -2.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2455 -4.1797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2442 -3.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5272 -2.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2417 -1.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2404 -0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9595 -0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6734 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3870 -2.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3882 -2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6746 -4.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3907 -4.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3920 -5.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1080 -5.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8181 -2.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5354 -4.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5341 -3.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8169 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9658 -3.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6793 -2.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6805 -2.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9670 -4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1067 -2.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8240 -4.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8228 -3.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1054 -2.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8190 -0.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8203 -1.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5361 -2.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2491 -1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2478 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5323 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2531 -3.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9668 -2.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9680 -2.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2544 -4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9706 -4.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9717 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6877 -5.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8240 0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4002 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1174 -4.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1161 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3948 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1136 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1124 -0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5452 -3.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2587 -2.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5465 -4.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2600 -2.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6917 -2.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4091 -4.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.4078 -3.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6905 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4053 -1.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4040 -0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1146 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8354 -3.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5488 -2.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.5501 -2.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8366 -4.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6472 -3.3868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2324 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4988 -2.9690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2073 -0.4837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9316 0.7514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4974 0.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3613 -3.3777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2036 -2.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 -4.2016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0633 -3.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 -2.9606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2312 -3.3671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3737 -2.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8037 -4.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5204 -3.3626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6629 -2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8137 -3.3578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9582 0.3629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9619 -2.9456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1131 -6.6622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1043 -3.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2490 -2.9382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6865 -4.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3922 -3.3475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.5387 -2.9322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2606 -5.8262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8256 -0.4487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.1083 0.7974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.5389 0.7952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.6838 -3.3456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8293 -2.9284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.9771 -3.3373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1134 0.3837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1184 -2.9199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.5526 -4.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.2662 -3.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2392 -2.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14 9 1 0
16 18 1 0
18 17 2 0
16 19 1 1
19 20 1 0
20 21 1 0
22 24 1 0
24 23 2 0
22 25 1 6
25 26 1 0
26 27 2 0
28 30 1 0
30 29 2 0
31 33 1 0
33 32 2 0
31 34 1 6
34 35 1 0
34 36 1 0
37 39 1 0
39 38 2 0
40 42 1 0
42 41 2 0
40 43 1 0
43 44 1 0
45 47 1 0
47 46 2 0
48 50 1 0
50 49 2 0
48 51 1 6
51 52 1 0
52 53 1 0
53 54 1 0
55 57 1 0
57 56 2 0
55 58 1 1
58 59 1 0
59 60 1 0
60 61 1 0
62 64 1 0
64 63 2 0
62 65 1 6
65 66 1 0
66 67 1 0
67 68 1 0
69 71 1 0
71 70 2 0
69 72 1 1
73 75 1 0
75 74 2 0
73 76 1 6
77 79 1 0
79 78 2 0
77 80 1 1
80 82 1 0
81 82 2 0
82 83 1 0
83 84 2 0
84 85 1 0
85 86 2 0
86 81 1 0
87 89 1 0
89 88 2 0
87 90 1 6
90 91 1 0
91 92 1 0
92 93 2 0
95 97 1 0
97 96 2 0
95 98 1 1
98 99 1 0
99100 1 0
101104 1 0
104102 2 0
101103 1 6
105107 1 0
107106 2 0
105108 1 1
108109 1 0
109110 1 0
110111 1 0
112114 1 0
114113 2 0
112115 1 6
1 3 1 0
3 2 2 0
1 4 1 1
5 7 1 0
7 6 2 0
5 8 1 6
8 10 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
26124 1 0
134 62 1 0
57134 1 0
4117 1 0
68135 1 0
125 28 1 0
24125 1 0
136 69 1 0
64136 1 0
15120 1 0
126 31 1 0
30126 1 0
137 73 1 0
71137 1 0
116 1 1 0
76138 1 0
127 37 1 0
33127 1 0
139 77 1 0
75139 1 0
15121 2 0
140 87 1 0
79140 1 0
40128 1 6
39128 1 0
92141 1 0
3118 1 0
118 5 1 0
142 94 1 0
100142 1 0
43129 1 6
94143 1 0
122 16 1 0
7122 1 0
94144 2 0
130 45 1 0
42130 1 0
145 95 1 0
89145 1 0
146101 1 0
97146 1 0
131 48 1 0
47131 1 0
147105 1 0
104147 1 0
123 22 1 0
18123 1 0
111148 1 0
132 55 1 0
50132 1 0
149112 1 0
107149 1 0
119 15 1 0
21119 1 0
115150 1 0
61133 1 0
114151 1 0
45152 1 1
M END