Leiurotoxin i

Structural Information

Molecular Formula

C₁₄₂H₂₄₃N₄₅O₃₉S₇

SMILES

CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N

InChI

InChI=1S/C142H243N45O39S7/c1-17-75(14)112(139(225)159-59-108(194)163-95(55-110(197)198)130(216)164-80(32-22-25-42-144)121(207)180-98(62-227)135(221)168-85(37-39-109(195)196)123(209)183-102(66-231)137(223)186-111(74(12)13)140(226)170-81(33-23-26-43-145)119(205)171-87(113(149)199)53-78-56-154-68-160-78)187-138(224)103(67-232)182-117(203)79(31-21-24-41-143)161-106(192)57-157-115(201)88(47-69(2)3)173-125(211)90(49-71(6)7)162-107(193)58-158-116(202)89(48-70(4)5)174-131(217)96(60-188)178-120(206)83(35-28-45-156-142(152)153)166-133(219)100(64-229)185-132(218)97(61-189)179-127(213)92(51-73(10)11)175-122(208)84(36-38-104(147)190)167-134(220)99(63-228)181-124(210)86(40-46-233-16)169-118(204)82(34-27-44-155-141(150)151)165-126(212)91(50-72(8)9)176-129(215)94(54-105(148)191)177-136(222)101(65-230)184-128(214)93(172-114(200)76(15)146)52-77-29-19-18-20-30-77/h18-20,29-30,56,68-76,79-103,111-112,188-189,227-232H,17,21-28,31-55,57-67,143-146H2,1-16H3,(H2,147,190)(H2,148,191)(H2,149,199)(H,154,160)(H,157,201)(H,158,202)(H,159,225)(H,161,192)(H,162,193)(H,163,194)(H,164,216)(H,165,212)(H,166,219)(H,167,220)(H,168,221)(H,169,204)(H,170,226)(H,171,205)(H,172,200)(H,173,211)(H,174,217)(H,175,208)(H,176,215)(H,177,222)(H,178,206)(H,179,213)(H,180,207)(H,181,210)(H,182,203)(H,183,209)(H,184,214)(H,185,218)(H,186,223)(H,187,224)(H,195,196)(H,197,198)(H4,150,151,155)(H4,152,153,156)/t75-,76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,111-,112-/m0/s1

InChIKey

MXWDLLUGULWYIQ-BFRWRHKQSA-N

Compound name

(4S)-4-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 71311759