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Substance Name: Waglerin I (Trimeresurus wagleri venom reduced)
RN: 133410-51-2
InChIKey: GLODSSXIXHPURO-VSJAFNPYSA-N

Molecular Formula

  • C112-H177-N37-O26-S2

Molecular Weight

  • 2522.0
 
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Names and Synonyms

Synonym

  • Waglerin I

Systematic Name

  • Waglerin I (Trimeresurus wagleri venom reduced)

Registry Numbers

CAS Registry Number

  • 133410-51-2

System Generated Number

  • 0133410512

Structure Descriptors

InChI

1S/C112H177N37O26S2/c1-5-62(4)89(108(173)148-46-18-30-84(148)97(162)133-70(23-11-39-125-111(118)119)105(170)144-42-13-25-79(144)96(161)132-68(21-7-9-37-114)103(168)145-43-14-26-80(145)98(163)134-71(109(174)175)24-12-40-126-112(120)121)142-93(158)73(49-63-32-34-66(150)35-33-63)136-91(156)74(50-64-54-122-59-128-64)137-94(159)77(57-176)140-101(166)83-29-17-45-147(83)107(172)85-31-19-47-149(85)106(171)76(51-65-55-123-60-129-65)139-95(160)78(58-177)141-100(165)82-28-16-44-146(82)104(169)69(22-10-38-124-110(116)117)131-90(155)72(48-61(2)3)135-92(157)75(52-88(153)154)138-99(164)81-27-15-41-143(81)102(167)67(20-6-8-36-113)130-87(152)56-127-86(151)53-115/h32-35,54-55,59-62,64-65,67-85,89,150,176-177H,5-31,36-53,56-58,113-115H2,1-4H3,(H,127,151)(H,130,152)(H,131,155)(H,132,161)(H,133,162)(H,134,163)(H,135,157)(H,136,156)(H,137,159)(H,138,164)(H,139,160)(H,140,166)(H,141,165)(H,142,158)(H,153,154)(H,174,175)(H4,116,117,124)(H4,118,119,125)(H4,120,121,126)/t62-,64?,65?,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,89-/m0/s1

InChIKey

GLODSSXIXHPURO-VSJAFNPYSA-N

Smiles

C([C@@H](NC([C@H]1N(CCC1)C([C@@H](NC([C@H]1N(CCC1)C([C@@H](NC([C@H]1N(CCC1)C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H]1N(CCC1)C([C@H]1N(CCC1)C([C@@H](NC([C@@H](NC([C@H]1N(CCC1)C([C@@H](NC([C@@H](NC([C@@H](NC([C@H]1N(CCC1)C([C@@H](NC(CNC(CN)=O)=O)CCCCN)=O)=O)CC(=O)O)=O)CC(C)C)=O)CCCNC(=N)N)=O)=O)CS)=O)C[C@@H]1C=NC=N1)=O)=O)=O)CS)=O)C[C@@H]1C=NC=N1)=O)Cc1ccc(O)cc1)=O)[C@H](CC)C)=O)=O)CCCNC(=N)N)=O)=O)CCCCN)=O)=O)CCCNC(=N)N)(=O)O