Name: Malacidin A
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT218850805
Cas No:2254483-95-7
常用名:Malacidin A
IUPAC:(2S,3S)-3-{[(4S,10S,16S,25S,29R,30aS)-10-(4-aminobutyl)-13-[(S)-carboxy(hydroxy)methyl]-22-[(1S)-1-carboxyethyl]-16-(carboxymethyl)-3,29-dimethyl-1,5,8,11,14,17,20,23,26-nonaoxo-7,25-bis(propan-2-yl)-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-methyl-3-[(2E,4Z)-8-methylnona-2,4-dienamido]propanoic acid
IUPAC:(2S,3S)-3-{[(4S,10S,16S,25S,29R,30aS)-10-(4-aminobutyl)-13-[(S)-carboxy(hydroxy)methyl]-22-[(1S)-1-carboxyethyl]-16-(carboxymethyl)-3,29-dimethyl-1,5,8,11,14,17,20,23,26-nonaoxo-7,25-bis(propan-2-yl)-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-methyl-3-[(2E,4Z)-8-methylnona-2,4-dienamido]propanoic acid
InChI key:USNOUEMKNKRWQT-LYVNDPQMSA-N

分子式:C56H88N12O20
分子量:1249.384
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12C[C@@H](C)CN1C(=O)[C@@H](NC(=O)C(NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)C(NC(=O)[C@H](CCCCN)NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)\C=C\C=C/CCC(C)C)[C@H](C)C(O)=O)C(C)NC2=O)C(C)C)[C@H](O)C(O)=O)[C@H](C)C(O)=O)C(C)C
SMILES:[H][C@@]12C[C@@H](C)CN1C(=O)[C@@H](NC(=O)C(NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)C(NC(=O)[C@H](CCCCN)NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)\C=C\C=C/CCC(C)C)[C@H](C)C(O)=O)C(C)NC2=O)C(C)C)[C@H](O)C(O)=O)[C@H](C)C(O)=O)C(C)C

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