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Substance Name: Crotoxin A
RN: 66369-56-0
InChIKey: IUTQFMDHTKHSCD-OQCKDZAGSA-N

Molecular Weight

  • 4068.485
 
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Names and Synonyms

  • Crotoxin A

Registry Numbers

CAS Registry Number

  • 66369-56-0

System Generated Number

  • 0066369560

Structure Descriptors

InChI

1S/C168H240N48O57S7/c1-77(2)48-100(154(259)213-134(81(6)219)164(269)184-66-129(232)192-114(71-276)157(262)206-110(55-123(173)226)166(271)216-47-17-25-120(216)163(268)214-135(82(7)220)167(272)273)198-143(248)95(22-13-14-44-169)193-137(242)79(4)187-147(252)102(51-85-28-34-90(222)35-29-85)199-158(263)115(72-277)212-161(266)118(75-280)210-153(258)108(58-133(239)240)204-151(256)105(54-88-60-176-76-185-88)202-146(251)99(40-43-130(233)234)195-149(254)103(49-83-18-9-8-10-19-83)201-159(264)116(73-278)211-160(265)117(74-279)209-144(249)96(23-15-45-177-168(174)175)194-152(257)107(57-132(237)238)205-155(260)111(68-218)207-138(243)80(5)188-148(253)106(56-131(235)236)203-145(250)98(39-42-122(172)225)196-162(267)119-24-16-46-215(119)165(270)109(53-87-59-178-94-21-12-11-20-92(87)94)190-127(230)64-181-140(245)97(38-41-121(171)224)189-126(229)62-179-124(227)61-180-136(241)78(3)186-125(228)63-183-142(247)112(69-274)208-150(255)104(52-86-30-36-91(223)37-31-86)200-156(261)113(70-275)191-128(231)65-182-141(246)101(197-139(244)93(170)67-217)50-84-26-32-89(221)33-27-84/h8-12,18-21,26-37,59-60,76-82,93,95-120,134-135,178,217-223,274-280H,13-17,22-25,38-58,61-75,169-170H2,1-7H3,(H2,171,224)(H2,172,225)(H2,173,226)(H,176,185)(H,179,227)(H,180,241)(H,181,245)(H,182,246)(H,183,247)(H,184,269)(H,186,228)(H,187,252)(H,188,253)(H,189,229)(H,190,230)(H,191,231)(H,192,232)(H,193,242)(H,194,257)(H,195,254)(H,196,267)(H,197,244)(H,198,248)(H,199,263)(H,200,261)(H,201,264)(H,202,251)(H,203,250)(H,204,256)(H,205,260)(H,206,262)(H,207,243)(H,208,255)(H,209,249)(H,210,258)(H,211,265)(H,212,266)(H,213,259)(H,214,268)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,272,273)(H4,174,175,177)/t78-,79-,80-,81+,82+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,134-,135-/m0/s1

InChIKey

IUTQFMDHTKHSCD-OQCKDZAGSA-N

Smiles

[H]/N=C(\N)/NCCC[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](Cc6c[nH]c7c6cccc7)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc8ccc(cc8)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc9ccc(cc9)O)NC(=O)[C@H](CO)N