Waglerin i

Structural Information

Molecular Formula

C₁₁₂H₁₇₅N₃₇O₂₆S₂

SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CSSC[C@@H](C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N8CCC[C@H]8C(=O)N6)CC9=CN=CN9)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)CN

InChI

InChI=1S/C112H175N37O26S2/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)77-57-176-177-58-78(95(160)139-76(51-65-55-123-60-129-65)106(171)149-47-19-31-85(149)107(172)147-45-17-29-83(147)101(166)140-77)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/h32-35,54-55,59-62,67-85,89,150H,5-31,36-53,56-58,113-115H2,1-4H3,(H,122,128)(H,123,129)(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-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,89-/m0/s1

InChIKey

XGPRWOCHJCOKPK-MPSWBVCDSA-N

Compound name

(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,9S,12R,17R,20S)-12-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,8,11,19-tetraoxo-14,15-dithia-1,7,10,18-tetrazatricyclo[18.3.0.03,7]tricosane-17-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 132427633