Crotoxin b

Structural Information

Molecular Formula

C₁₄₉H₂₃₃N₄₁O₆₀S₆

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCC(=O)N3

InChI

InChI=1S/C149H233N41O60S6/c1-15-64(6)112(143(244)183-94(62-255)140(241)171-82(47-72-25-19-18-20-26-72)132(233)166-74(28-23-44-155-149(153)154)124(225)172-83(48-97(152)195)133(234)178-89(57-191)137(238)169-81(42-46-256-14)129(230)175-87(52-109(214)215)136(237)189-116(71(13)193)148(249)250)186-119(220)69(11)160-117(218)67(9)159-118(219)68(10)161-123(224)73(27-21-22-43-150)165-134(235)85(50-107(210)211)176-139(240)92(60-253)179-128(229)80(35-41-105(206)207)168-138(239)93(61-254)182-144(245)113(65(7)16-2)187-131(232)78(30-36-96(151)194)170-146(247)115(70(12)192)184-101(199)56-158-121(222)90(58-251)180-141(242)95-29-24-45-190(95)147(248)88(53-110(216)217)177-135(236)86(51-108(212)213)174-126(227)76(32-38-102(200)201)163-100(198)55-157-122(223)91(59-252)181-142(243)111(63(4)5)185-145(246)114(66(8)17-3)188-130(231)77(33-39-103(202)203)164-99(197)54-156-120(221)84(49-106(208)209)173-127(228)79(34-40-104(204)205)167-125(226)75-31-37-98(196)162-75/h18-20,25-26,63-71,73-95,111-116,191-193,251-255H,15-17,21-24,27-62,150H2,1-14H3,(H2,151,194)(H2,152,195)(H,156,221)(H,157,223)(H,158,222)(H,159,219)(H,160,218)(H,161,224)(H,162,196)(H,163,198)(H,164,197)(H,165,235)(H,166,233)(H,167,226)(H,168,239)(H,169,238)(H,170,247)(H,171,241)(H,172,225)(H,173,228)(H,174,227)(H,175,230)(H,176,240)(H,177,236)(H,178,234)(H,179,229)(H,180,242)(H,181,243)(H,182,245)(H,183,244)(H,184,199)(H,185,246)(H,186,220)(H,187,232)(H,188,231)(H,189,237)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,249,250)(H4,153,154,155)/t64-,65-,66-,67-,68-,69-,70+,71+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,111-,112-,113-,114-,115-,116-/m0/s1

InChIKey

KRVXOUFVOPNQAZ-JLBFQTDKSA-N

Compound name

(4S)-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-[[2-[[(2S,3R)-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16132312