Nisin
HIT212659333
sdf文件结构编辑类似物检索
HIT ID: HIT212659333
Cas No: 1414-45-5
分子式: C143H230N42O37S7
分子量: 3354.09
常用名: Nisin
氢键受体数 (HBA): 43
氢键供体数 (HBD): 41
LogP: -18.296362
IUPAC: 6-amino-2-(2-{2-[(2S)-2-[(2R)-2-[(2R)-2-({7-[(2R)-6-amino-2-[(2R)-2-[2-({21-[(2R)-6-amino-2-[(10-{15-[2-(2-amino-3-methylpentanamido)but-2-enamido]-12-(butan-2-yl)-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecane-3-amido}-9-methyl-1,4,11-trioxo-tetradecahydropyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl)formamido]hexanamido]-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylsulfanyl)ethyl]-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexaazacyclodocosan-3-yl}formamido)-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]hexanamido]-14-[(1H-imidazol-5-yl)methyl]-4,8,20-trimethyl-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosan-17-yl}formamido)-3-hydroxypropanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido}prop-2-enamido)hexanoic acid
IUPAC: 6-amino-2-(2-{2-[(2S)-2-[(2R)-2-[(2R)-2-({7-[(2R)-6-amino-2-[(2R)-2-[2-({21-[(2R)-6-amino-2-[(10-{15-[2-(2-amino-3-methylpentanamido)but-2-enamido]-12-(butan-2-yl)-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecane-3-amido}-9-methyl-1,4,11-trioxo-tetradecahydropyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl)formamido]hexanamido]-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylsulfanyl)ethyl]-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexaazacyclodocosan-3-yl}formamido)-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]hexanamido]-14-[(1H-imidazol-5-yl)methyl]-4,8,20-trimethyl-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosan-17-yl}formamido)-3-hydroxypropanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido}prop-2-enamido)hexanoic acid
SMILES: CCC(C)C(N)C(=O)NC(=CC)C(=O)NC1CSCC(NC(=O)C(CC(C)C)NC(=O)C(=C)NC(=O)C(NC1=O)C(C)CC)C(=O)NC1C(C)SCC(NC(=O)CNC(=O)C2CCCN2C1=O)C(=O)N[C@H](CCCCN)C(=O)NC1C(C)SCC(NC(=O)CNC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCCCN)C(=O)NC1C(C)SCC2NC(=O)C(NC(=O)C(C)NC1=O)C(C)SCC(NC(=O)C(Cc1cnc[nH]1)NC2=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C(C)C)C(=O)NC(=C)C(=O)NC(CCCCN)C(O)=O |w:10.10|
SMILES: CCC(C)C(N)C(=O)NC(=CC)C(=O)NC1CSCC(NC(=O)C(CC(C)C)NC(=O)C(=C)NC(=O)C(NC1=O)C(C)CC)C(=O)NC1C(C)SCC(NC(=O)CNC(=O)C2CCCN2C1=O)C(=O)N[C@H](CCCCN)C(=O)NC1C(C)SCC(NC(=O)CNC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCCCN)C(=O)NC1C(C)SCC2NC(=O)C(NC(=O)C(C)NC1=O)C(C)SCC(NC(=O)C(Cc1cnc[nH]1)NC2=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C(C)C)C(=O)NC(=C)C(=O)NC(CCCCN)C(O)=O |w:10.10|
InChI key: NVNLLIYOARQCIX-FZVKBNQFSA-N
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