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

W5R

概要
表記:dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate
組成式:C25 H34 F3 N3 O4
電荷:0
化学式量:497.55 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.7dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.06InChI=1S/C25H34F3N3O4/c1-29(2)14-12-18-21(23(32)34-6)20(16-8-10-17(11-9-16)25(26,27)28)22(24(33)35-7)19(31(18)5)13-15-30(3)4/h8-11,20H,12-15H2,1-7H3
InChIKeyInChI1.06VUSSPBFUEJHDJC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC(=O)C1=C(CCN(C)C)N(C)C(=C(C1c2ccc(cc2)C(F)(F)F)C(=O)OC)CCN(C)C
SMILESCACTVS3.385COC(=O)C1=C(CCN(C)C)N(C)C(=C(C1c2ccc(cc2)C(F)(F)F)C(=O)OC)CCN(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1C(=C(C(C(=C1CCN(C)C)C(=O)OC)c2ccc(cc2)C(F)(F)F)C(=O)OC)CCN(C)C
SMILESOpenEye OEToolkits2.0.7CN1C(=C(C(C(=C1CCN(C)C)C(=O)OC)c2ccc(cc2)C(F)(F)F)C(=O)OC)CCN(C)C

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon