OMEGA-CONOTOXIN MVIID

153887-08-2

MFCD00270664

C99 H170 N42 O33 S7

2701.16

InChI=1S/C99H170N42O33S7/c1-44(122-70(150)31-118-78(157)49(11-6-23-114-96(106)107)123-71(151)32-120-80(159)54(19-20-67(102)147)126-77(156)48(101)38-175)76(155)134-61(37-144)90(169)139-63(40-177)91(170)129-53(14-9-26-117-99(112)113)83(162)128-52(10-4-5-22-100)85(164)141-74(45(2)145)95(174)130-55(21-27-181-3)84(163)131-56(28-46-15-17-47(146)18-16-46)86(165)132-58(30-69(104)149)88(167)137-66(43-180)94(173)140-65(42-179)93(172)135-59(35-142)81(160)121-34-73(153)125-60(36-143)89(168)138-64(41-178)92(171)133-57(29-68(103)148)87(166)127-50(12-7-24-115-97(108)109)79(158)119-33-72(152)124-51(13-8-25-116-98(110)111)82(161)136-62(39-176)75(105)154/h15-18,44-45,48-66,74,142-146,175-180H,4-14,19-43,100-101H2,1-3H3,(H2,102,147)(H2,103,148)(H2,104,149)(H2,105,154)(H,118,157)(H,119,158)(H,120,159)(H,121,160)(H,122,150)(H,123,151)(H,124,152)(H,125,153)(H,126,156)(H,127,166)(H,128,162)(H,129,170)(H,130,174)(H,131,163)(H,132,165)(H,133,171)(H,134,155)(H,135,172)(H,136,161)(H,137,167)(H,138,168)(H,139,169)(H,140,173)(H,141,164)(H4,106,107,114)(H4,108,109,115)(H4,110,111,116)(H4,112,113,117)/t44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,74-/m0/s1

InChIKey=SHSTVAZHIWAJMS-BNCSOAJHSA-N

C[C@H]([C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CS)N)O

pro_donors:47

pro_acceptors:75

XLogP3:0.0

Bulk/Fine:F