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

WTG

概要
表記:2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
組成式:C20 H18 F N3 O5
電荷:0
化学式量:399.372 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-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits2.0.72-(2-fluorophenyl)-~{N}-[2-(3-methoxy-4-oxidanyl-phenyl)ethyl]-5-oxidanyl-4-oxidanylidene-1~{H}-pyrimidine-6-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c3c(c(OC)cc(CCNC(=O)C2=C(O)C(=O)N=C(c1c(cccc1)F)N2)c3)O
InChIInChI1.03InChI=1S/C20H18FN3O5/c1-29-15-10-11(6-7-14(15)25)8-9-22-19(27)16-17(26)20(28)24-18(23-16)12-4-2-3-5-13(12)21/h2-7,10,25-26H,8-9H2,1H3,(H,22,27)(H,23,24,28)
InChIKeyInChI1.03HSBCFDIQFPZSGO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3F)ccc1O
SMILESCACTVS3.385COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3F)ccc1O
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccccc3F)O
SMILESOpenEye OEToolkits2.0.7COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccccc3F)O

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon