24345-16-2

Apamin

Synonym(s): Apamine

IUPAC Name: 3-((3S,6S,9S,12S,15R,18S,21S,24S,27R,32R,35S,38S,43aS,46S,49R)-49-amino-27-(((S)-5-amino-1-(((S)-5-amino-1-(((S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)amino)-1,5-dioxopentan-2-yl)amino)-1,5-dioxopentan-2-yl)carbamoyl)-46-(2-amino-2-oxoethyl)-35-(4-aminobutyl)-21,24-bis(3-guanidinopropyl)-6-((R)-1-hydroxyethyl)-12-isobutyl-9,18,38-trimethyl-1,4,7,10,13,16,19,22,25,33,36,39,45,48-tetradecaoxotetracontahydro-31H-32,15-(epiminoethanoiminopropanodithiomethano)pyrrolo[2,1-e1][1,2]dithia[5,8,11,14,17,20,23,26,29,32,35,38]dodecaazacyclohentetracontin-3-yl)propanoic acid

InChIKey: YVIIHEKJCKCXOB-STYWVVQQSA-N

SMILES: O=C([C@@H](N)CSSC[C@H](NC1=O)C(N[C@H](C(N[C@H](C(N[C@H]2CCCNC(N)=N)=O)CCCNC(N)=N)=O)C)=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N3[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H]1CC(C)C)=O)C)=O)[C@@H](C)O)=O)CCC(O)=O)=O)CCC3)=O)C)=O)CCCCN)=O)CSSC[C@H](NC2=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N)=O)CC4=CNC=N4)=O)CCC(N)=O)=O)CCC(N)=O)=O)=O)CC(N)=O