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

A7G

概要
表記:1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole
組成式:C25 H25 F2 N5 O
電荷:0
化学式量:449.496 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole
OpenEye OEToolkits1.7.61-[[2-[bis(fluoranyl)methoxy]phenyl]methyl]-2-methyl-6-(6-piperazin-1-ylpyridin-3-yl)benzimidazole

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01FC(F)Oc1ccccc1Cn5c4cc(c2ccc(nc2)N3CCNCC3)ccc4nc5C
InChIInChI1.03InChI=1S/C25H25F2N5O/c1-17-30-21-8-6-18(19-7-9-24(29-15-19)31-12-10-28-11-13-31)14-22(21)32(17)16-20-4-2-3-5-23(20)33-25(26)27/h2-9,14-15,25,28H,10-13,16H2,1H3
InChIKeyInChI1.03LRHACCJNWLLTDS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1nc2ccc(cc2n1Cc3ccccc3OC(F)F)c4ccc(nc4)N5CCNCC5
SMILESCACTVS3.385Cc1nc2ccc(cc2n1Cc3ccccc3OC(F)F)c4ccc(nc4)N5CCNCC5
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1nc2ccc(cc2n1Cc3ccccc3OC(F)F)c4ccc(nc4)N5CCNCC5
SMILESOpenEye OEToolkits1.7.6Cc1nc2ccc(cc2n1Cc3ccccc3OC(F)F)c4ccc(nc4)N5CCNCC5

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon