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

JLR

概要
表記:3-[1-(naphthalen-1-yl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
組成式:C24 H15 F3 N4 O2
電荷:0
化学式量:448.397 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.013-[1-(naphthalen-1-yl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits2.0.73-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one

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)(F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cccc2ccccc12
InChIInChI1.03InChI=1S/C24H15F3N4O2/c25-24(26,27)33-18-8-4-7-17(15-18)30-14-12-22(32)23(29-30)21-11-13-28-31(21)20-10-3-6-16-5-1-2-9-19(16)20/h1-15H
InChIKeyInChI1.03NIQZPERINOHQPA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5ccccc45
SMILESCACTVS3.385FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5ccccc45
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cccc2n3c(ccn3)C4=NN(C=CC4=O)c5cccc(c5)OC(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cccc2n3c(ccn3)C4=NN(C=CC4=O)c5cccc(c5)OC(F)(F)F

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon