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

OVI

概要
表記:2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide
組成式:C22 H17 F2 N5 O2
電荷:0
化学式量:421.399 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-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide
OpenEye OEToolkits2.0.72-[4-[[2-[2,6-bis(fluoranyl)phenyl]-5-oxidanylidene-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-~{N}-ethyl-ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CCNC(=O)Cc1ccc(cc1)Nc1nc(nc2C=NC(=O)c21)c1c(F)cccc1F
InChIInChI1.03InChI=1S/C22H17F2N5O2/c1-2-25-17(30)10-12-6-8-13(9-7-12)27-21-19-16(11-26-22(19)31)28-20(29-21)18-14(23)4-3-5-15(18)24/h3-9,11H,2,10H2,1H3,(H,25,30)(H,27,28,29)
InChIKeyInChI1.03JPMGFORVJWNXAQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCNC(=O)Cc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1
SMILESCACTVS3.385CCNC(=O)Cc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7CCNC(=O)Cc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O
SMILESOpenEye OEToolkits2.0.7CCNC(=O)Cc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon