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

53W

概要
表記:5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
組成式:C27 H32 N4 O3
電荷:0
化学式量:460.568 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.015-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
OpenEye OEToolkits1.9.24-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]benzimidazol-1-yl]ethyl]morpholine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1(c(c(C)on1)c5cc4c(n(CCN2CCOCC2)c(CCc3ccc(OC)cc3)n4)cc5)C
InChIInChI1.03InChI=1S/C27H32N4O3/c1-19-27(20(2)34-29-19)22-7-10-25-24(18-22)28-26(11-6-21-4-8-23(32-3)9-5-21)31(25)13-12-30-14-16-33-17-15-30/h4-5,7-10,18H,6,11-17H2,1-3H3
InChIKeyInChI1.03RQFUKBAHMUVXDA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc5C)cc1
SMILESCACTVS3.385COc1ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc5C)cc1
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccc(cc5)OC
SMILESOpenEye OEToolkits1.9.2Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccc(cc5)OC

227344

件を2024-11-13に公開中

PDB statisticsPDBj update infoContact PDBjnumon