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

BWI

概要
表記:1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile
組成式:C21 H22 N6 O
電荷:0
化学式量:374.439 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-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile
OpenEye OEToolkits2.0.71-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-8-yl]cyclopropane-1-carbonitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01N#CC1(CC1)c1cccc2cnc(nc12)Nc1cnn(C2CCOCC2)c1C
InChIInChI1.03InChI=1S/C21H22N6O/c1-14-18(12-24-27(14)16-5-9-28-10-6-16)25-20-23-11-15-3-2-4-17(19(15)26-20)21(13-22)7-8-21/h2-4,11-12,16H,5-10H2,1H3,(H,23,25,26)
InChIKeyInChI1.03NSRPXCKUNCQCDO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1n(ncc1Nc2ncc3cccc(c3n2)C4(CC4)C#N)C5CCOCC5
SMILESCACTVS3.385Cc1n(ncc1Nc2ncc3cccc(c3n2)C4(CC4)C#N)C5CCOCC5
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5(CC5)C#N
SMILESOpenEye OEToolkits2.0.7Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5(CC5)C#N

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon