Omega-conotoxin g via (reduced)

Structural Information

Molecular Formula

C₁₂₀H₁₈₈N₃₈O₄₃S₆

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)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](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N)O)NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)N)O)O)O

InChI

InChI=1S/C120H188N38O43S6/c1-53(165)91(114(197)138-66(10-4-6-26-122)95(178)136-68(12-8-28-132-120(129)130)98(181)149-81(49-204)107(190)139-69(93(126)176)29-55-13-19-58(167)20-14-55)154-101(184)71(31-57-17-23-60(169)24-18-57)142-112(195)86-33-62(171)39-157(86)116(199)73(36-89(125)174)143-108(191)82(50-205)151-104(187)75(42-160)144-96(179)67(11-7-27-131-119(127)128)137-106(189)80(48-203)153-110(193)84(52-207)150-100(183)72(35-88(124)173)141-99(182)70(30-56-15-21-59(168)22-16-56)140-103(186)77(44-162)146-115(198)92(54(2)166)155-113(196)87-34-63(172)40-158(87)118(201)79(46-164)148-109(192)83(51-206)152-105(188)76(43-161)145-102(185)74(41-159)134-90(175)37-133-111(194)85-32-61(170)38-156(85)117(200)78(45-163)147-97(180)65(9-3-5-25-121)135-94(177)64(123)47-202/h13-24,53-54,61-87,91-92,159-172,202-207H,3-12,25-52,121-123H2,1-2H3,(H2,124,173)(H2,125,174)(H2,126,176)(H,133,194)(H,134,175)(H,135,177)(H,136,178)(H,137,189)(H,138,197)(H,139,190)(H,140,186)(H,141,182)(H,142,195)(H,143,191)(H,144,179)(H,145,185)(H,146,198)(H,147,180)(H,148,192)(H,149,181)(H,150,183)(H,151,187)(H,152,188)(H,153,193)(H,154,184)(H,155,196)(H4,127,128,131)(H4,129,130,132)/t53-,54-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,91+,92+/m1/s1

InChIKey

XJKFZICVAPPHCK-NZPQQUJLSA-N

Compound name

(2S)-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

Related CIDs

• CID 16132374