Siamycin I
HIT214321680
sdf文件结构编辑类似物检索
HIT ID: HIT214321680
Cas No: 164802-68-0
分子式: C97H131N23O26S4
分子量: 2163.49
常用名: Siamycin I
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2S)-2-[(2S)-2-{[(1S,4S,7S,13R,19S,22S,25S,28S,31R,36R,39S,51S,54R,60S)-4-benzyl-25-[(2S)-butan-2-yl]-60-(carbamoylmethyl)-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-28,45-bis(propan-2-yl)-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4^{13,54}]hexahexacontan-31-yl]formamido}-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid
IUPAC: (2S)-2-[(2S)-2-{[(1S,4S,7S,13R,19S,22S,25S,28S,31R,36R,39S,51S,54R,60S)-4-benzyl-25-[(2S)-butan-2-yl]-60-(carbamoylmethyl)-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-28,45-bis(propan-2-yl)-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4^{13,54}]hexahexacontan-31-yl]formamido}-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid
SMILES: [H][C@]12CSSC[C@]3([H])NC(=O)C[C@]([H])(NC(=O)[C@H](CC(N)=O)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC1=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)C(NC(=O)CNC(=O)[C@H](CC(C)C)NC3=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N2 |@:129|
SMILES: [H][C@]12CSSC[C@]3([H])NC(=O)C[C@]([H])(NC(=O)[C@H](CC(N)=O)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC1=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)C(NC(=O)CNC(=O)[C@H](CC(C)C)NC3=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N2 |@:129|
InChI key: TXYRKTDGDMHVHR-MTQWSCRLSA-N
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