Loxosceles reclusa

Structural Information

Molecular Formula

C₁₇₂H₂₆₇N₄₇O₅₃S₂

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC3=CN=CN3)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)N

InChI

InChI=1S/C172H267N47O53S2/c1-25-84(16)135(216-156(256)107(62-93-71-184-97-40-32-31-39-96(93)97)202-164(264)134(83(14)15)214-160(260)118-43-36-56-219(118)170(270)103(42-35-55-183-172(180)181)196-144(244)98(41-33-34-54-173)191-151(251)110(65-121(177)226)197-139(239)87(19)174)166(266)195-101(52-57-273-23)142(242)185-74-125(230)190-108(63-94-72-182-77-187-94)150(250)194-102(53-58-274-24)147(247)211-131(80(8)9)162(262)203-109(64-120(176)225)148(248)189-89(21)141(241)210-130(79(6)7)161(261)201-105(61-92-44-46-95(223)47-45-92)149(249)192-99(48-50-119(175)224)146(246)215-136(85(17)26-2)167(267)205-113(68-127(233)234)154(254)193-100(49-51-126(231)232)145(245)200-106(60-91-37-29-28-30-38-91)155(255)212-132(81(10)11)163(263)204-112(67-123(179)228)152(252)199-104(59-78(4)5)143(243)186-73-124(229)188-88(20)140(240)198-111(66-122(178)227)153(253)208-116(75-220)159(259)217-137(86(18)27-3)168(268)206-115(70-129(237)238)158(258)218-138(90(22)222)169(269)207-114(69-128(235)236)157(257)213-133(82(12)13)165(265)209-117(76-221)171(271)272/h28-32,37-40,44-47,71-72,77-90,98-118,130-138,184,220-223H,25-27,33-36,41-43,48-70,73-76,173-174H2,1-24H3,(H2,175,224)(H2,176,225)(H2,177,226)(H2,178,227)(H2,179,228)(H,182,187)(H,185,242)(H,186,243)(H,188,229)(H,189,248)(H,190,230)(H,191,251)(H,192,249)(H,193,254)(H,194,250)(H,195,266)(H,196,244)(H,197,239)(H,198,240)(H,199,252)(H,200,245)(H,201,261)(H,202,264)(H,203,262)(H,204,263)(H,205,267)(H,206,268)(H,207,269)(H,208,253)(H,209,265)(H,210,241)(H,211,247)(H,212,255)(H,213,257)(H,214,260)(H,215,246)(H,216,256)(H,217,259)(H,218,258)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,271,272)(H4,180,181,183)/t84-,85-,86-,87-,88-,89-,90+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,130-,131-,132-,133-,134-,135-,136-,137-,138-/m0/s1

InChIKey

TZURDPUOLIGSAF-VCEOMORVSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 134611617