LAG-3 cyclic peptide inhibitor 12
HIT219250972
sdf文件结构编辑类似物检索
HIT ID: HIT219250972
Cas No:
分子式: C44H67N13O11S3
分子量: 1050.28
常用名: LAG-3 cyclic peptide inhibitor 12
常用名: LAG-3 cyclic peptide inhibitor 12
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (3S,9S,12S,15S,18R,23R,26S,31aS)-23-amino-9-[(3-cyanophenyl)methyl]-12-{3-[(diaminomethylidene)amino]propyl}-6-[(1R)-1-hydroxyethyl]-15-methyl-3-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,24,27-octaoxo-26-(propan-2-yl)-octacosahydro-1H-pyrrolo[2,1-v]1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosane-18-carboxylic acid
IUPAC: (3S,9S,12S,15S,18R,23R,26S,31aS)-23-amino-9-[(3-cyanophenyl)methyl]-12-{3-[(diaminomethylidene)amino]propyl}-6-[(1R)-1-hydroxyethyl]-15-methyl-3-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,24,27-octaoxo-26-(propan-2-yl)-octacosahydro-1H-pyrrolo[2,1-v]1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosane-18-carboxylic acid
SMILES: CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2cccc(c2)C#N)NC(=O)C(NC1=O)[C@@H](C)O)C(O)=O)C(C)C
SMILES: CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2cccc(c2)C#N)NC(=O)C(NC1=O)[C@@H](C)O)C(O)=O)C(C)C
InChI key: ALRLEIOLMUFKFQ-KUGROCRWSA-N
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