Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
概要配置情報関連するPDBエントリー

MCQ

概要
表記:{(4S)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-4-[(S)-[(2-hydroxyethyl)sulfanyl](4-hydroxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
組成式:C18 H25 N3 O5 S2
電荷:0
化学式量:427.538 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01{(4S)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-4-[(S)-[(2-hydroxyethyl)sulfanyl](4-hydroxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
OpenEye OEToolkits2.0.42-[2-(1-azanyl-3-methylsulfanyl-propyl)-4-[(~{S})-2-hydroxyethylsulfanyl-(4-hydroxyphenyl)methyl]-5-oxidanylidene-4~{H}-imidazol-1-yl]ethanoic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C(O)(=O)CN1C(C(N)CCSC)=NC(C1=O)C(c2ccc(O)cc2)SCCO
InChIInChI1.03InChI=1S/C18H25N3O5S2/c1-27-8-6-13(19)17-20-15(18(26)21(17)10-14(24)25)16(28-9-7-22)11-2-4-12(23)5-3-11/h2-5,13,15-16,22-23H,6-10,19H2,1H3,(H,24,25)/t13-,15-,16+/m1/s1
InChIKeyInChI1.03UHNJBECKZOYAMH-BMFZPTHFSA-N
SMILES_CANONICALCACTVS3.385CSCC[C@@H](N)C1=N[C@H]([C@@H](SCCO)c2ccc(O)cc2)C(=O)N1CC(O)=O
SMILESCACTVS3.385CSCC[CH](N)C1=N[CH]([CH](SCCO)c2ccc(O)cc2)C(=O)N1CC(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.4CSCCC(C1=NC(C(=O)N1CC(=O)O)[C@H](c2ccc(cc2)O)SCCO)N
SMILESOpenEye OEToolkits2.0.4CSCCC(C1=NC(C(=O)N1CC(=O)O)C(c2ccc(cc2)O)SCCO)N

222624

件を2024-07-17に公開中

PDB statisticsPDBj update infoContact PDBjnumon