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

2NK

概要
表記:2,6-difluoro-4-{4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl}phenol
組成式:C22 H21 F2 N3 O
電荷:0
化学式量:381.418 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012,6-difluoro-4-{4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl}phenol
OpenEye OEToolkits1.7.62,6-bis(fluoranyl)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl]phenol

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Fc1cc(cc(F)c1O)c2cnccc2c3ccc(cc3)N4CCN(C)CC4
InChIInChI1.03InChI=1S/C22H21F2N3O/c1-26-8-10-27(11-9-26)17-4-2-15(3-5-17)18-6-7-25-14-19(18)16-12-20(23)22(28)21(24)13-16/h2-7,12-14,28H,8-11H2,1H3
InChIKeyInChI1.03IKUFKDGKRLMXEX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(F)c(O)c(F)c4
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(F)c(O)c(F)c4
SMILES_CANONICALOpenEye OEToolkits1.7.6CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(c(c(c4)F)O)F
SMILESOpenEye OEToolkits1.7.6CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(c(c(c4)F)O)F

225946

件を2024-10-09に公開中

PDB statisticsPDBj update infoContact PDBjnumon