Omega-conotoxin

Structural Information

Molecular Formula

C₁₀₂H₁₇₂N₃₆O₃₂S₇

SMILES

C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]3CSSC[C@H](NC3=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H]4CSSC[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](NC4=O)CCCNC(=N)N)CO)CCCCN)C(=O)N)CCCCN

InChI

InChI=1S/C102H172N36O32S7/c1-50(2)34-63(128-87(157)60(20-14-31-113-101(109)110)125-95(165)68(43-141)132-97(167)71-46-174-172-44-55(107)82(152)124-57(17-7-11-28-104)84(154)116-38-75(145)120-56(16-6-10-27-103)83(153)115-37-74(144)119-51(3)81(151)123-59(89(159)134-71)19-9-13-30-106)91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-176-177-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70-47-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(126-96(70)166)21-15-32-114-102(111)112/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52-,55-,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68+,69-,70+,71+,72-,73+,79+/m1/s1

InChIKey

KNJNGVKTAFTUFL-OCMUWRIYSA-N

Compound name

(3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

Related CIDs

• CID 91933123