Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCSC)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Standard InChI: InChI=1S/C88H140N24O21S/c1-12-50(10)72(83(129)99-44-69(116)100-59(36-46(2)3)76(122)105-60(37-47(4)5)77(123)104-58(86(132)133)27-20-33-96-88(93)94)111-75(121)56(26-18-19-32-95-87(91)92)103-84(130)71(49(8)9)110-80(126)61(38-48(6)7)106-79(125)63(41-67(90)114)107-78(124)62(40-52-42-97-55-25-17-16-24-53(52)55)101-68(115)43-98-82(128)66-28-21-34-112(66)85(131)64(39-51-22-14-13-15-23-51)108-81(127)65(45-113)109-74(120)57(29-30-70(117)118)102-73(119)54(89)31-35-134-11/h13-17,22-25,42,46-50,54,56-66,71-72,97,113H,12,18-21,26-41,43-45,89H2,1-11H3,(H2,90,114)(H,98,128)(H,99,129)(H,100,116)(H,101,115)(H,102,119)(H,103,130)(H,104,123)(H,105,122)(H,106,125)(H,107,124)(H,108,127)(H,109,120)(H,110,126)(H,111,121)(H,117,118)(H,132,133)(H4,91,92,95)(H4,93,94,96)/t50-,54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-/m0/s1
Standard InChI Key: XBNFGEUHYGBDPE-CNDRSWSLSA-N
Molfile:
RDKit 2D
134137 0 0 0 0 0 0 0 0999 V2000
2.9588 -25.1915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -24.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3829 -23.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 -24.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3294 -25.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1208 -25.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7001 -25.9260 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4914 -25.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7535 -23.9761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9655 -23.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3362 -23.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7569 -22.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3862 -22.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5983 -21.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0190 -21.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2310 -20.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2276 -21.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9689 -22.1814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7603 -21.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1275 -23.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3396 -22.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9723 -21.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7636 -20.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1309 -22.3366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7102 -22.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0687 -23.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4894 -22.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4982 -23.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8688 -24.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0775 -24.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8654 -25.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4447 -25.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2361 -25.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4481 -24.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6597 -21.8614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4081 -21.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1176 -22.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1176 -21.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3225 -20.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1115 -21.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5211 -20.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8271 -21.5282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5366 -21.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2461 -20.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2461 -21.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9556 -21.9378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6651 -21.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3746 -22.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3746 -21.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6651 -20.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1230 -20.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3746 -20.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6712 -20.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4602 -19.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2616 -19.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5147 -18.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9665 -17.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1652 -18.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9120 -18.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0841 -21.5282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7936 -21.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5031 -20.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5031 -21.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7936 -22.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5031 -23.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5031 -23.9859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2126 -22.7571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2126 -21.9378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9221 -21.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6316 -22.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6316 -21.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9221 -20.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6316 -20.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6316 -19.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3411 -20.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3411 -21.5282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.0505 -21.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7600 -20.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7600 -21.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0505 -22.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7600 -23.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3411 -23.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4695 -21.9378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1790 -21.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8885 -22.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8885 -21.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1790 -20.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8885 -20.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8885 -19.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5980 -21.5282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.3075 -21.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0170 -20.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0170 -21.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3075 -22.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0170 -23.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5980 -23.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5980 -23.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7265 -21.9378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.4360 -21.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1455 -22.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.1455 -21.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8550 -21.5282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.5645 -21.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2740 -20.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.2740 -21.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5645 -22.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2740 -23.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2740 -23.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9835 -22.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9835 -21.9378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.6930 -21.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4025 -22.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.4025 -21.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6930 -20.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4025 -20.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4025 -19.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1120 -20.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2405 -24.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.2405 -25.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5310 -25.6244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.9500 -25.6244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.1120 -21.5282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.8215 -21.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5310 -20.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.5310 -21.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8215 -22.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5310 -23.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5310 -23.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2405 -21.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5980 -19.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5980 -18.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.3075 -17.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0170 -18.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.3075 -17.0223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4 9 1 0
12 18 1 0
21 24 1 0
27 35 1 0
38 42 1 0
45 46 1 0
49 60 1 0
63 68 1 0
71 76 1 0
79 83 1 0
86 90 1 0
93 98 1 0
101102 1 0
105110 1 0
113122 1 0
125129 1 0
2 1 1 6
2 4 1 0
4 3 2 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
10 9 1 1
10 12 1 0
12 11 2 0
10 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
19 18 1 1
19 21 1 0
21 20 2 0
19 22 1 0
22 23 1 0
25 24 1 6
25 27 1 0
27 26 2 0
25 28 1 0
28 30 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 29 1 0
35 36 1 0
36 38 1 1
38 37 2 0
36 39 1 0
40 41 1 0
41 39 1 0
40 35 1 0
42 43 1 0
43 45 1 0
45 44 2 0
46 47 1 0
47 49 1 0
49 48 2 0
47 50 1 1
50 52 1 0
51 52 2 0
52 54 1 0
53 51 1 0
55 53 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 54 1 0
60 61 1 0
61 63 1 0
63 62 2 0
61 64 1 6
64 65 1 0
65 66 2 0
65 67 1 0
68 69 1 0
69 71 1 0
71 70 2 0
69 72 1 1
72 73 1 0
73 74 1 0
73 75 1 0
76 77 1 0
77 79 1 0
79 78 2 0
77 80 1 6
80 81 1 0
80 82 1 0
83 84 1 0
84 86 1 0
86 85 2 0
84 87 1 1
87 88 1 0
88 89 1 0
90 91 1 0
91 93 1 6
93 92 2 0
91 94 1 0
94 95 1 1
94 96 1 0
96 97 1 0
98 99 1 0
99101 1 0
101100 2 0
102103 1 0
103105 1 0
105104 2 0
103106 1 6
106107 1 0
107108 1 0
107109 1 0
110111 1 0
111113 1 0
113112 2 0
111114 1 1
114115 1 0
115116 1 0
115117 1 0
118119 1 0
119120 1 0
119121 2 0
122123 1 0
123125 1 0
125124 2 0
123126 1 6
126127 1 0
127128 1 0
128118 1 0
89130 1 0
130131 1 0
131132 1 0
132133 1 0
132134 2 0
M END