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

JUC

概要
表記:(8R)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
組成式:C25 H28 F N7 O
電荷:0
化学式量:461.535 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01(8R)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits2.0.75-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-~{N}-methyl-2-(3-methylquinoxalin-2-yl)-~{N}-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CN(c1cc(nc2cc(nn12)c1nc2ccccc2nc1C)N1CCC(F)C1)C1CCOCC1
InChIInChI1.03InChI=1S/C25H28FN7O/c1-16-25(28-20-6-4-3-5-19(20)27-16)21-13-23-29-22(32-10-7-17(26)15-32)14-24(33(23)30-21)31(2)18-8-11-34-12-9-18/h3-6,13-14,17-18H,7-12,15H2,1-2H3
InChIKeyInChI1.03XJHYZPHNGDXRJW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C1CCOCC1)c2cc(nc3cc(nn23)c4nc5ccccc5nc4C)N6CC[C@@H](F)C6
SMILESCACTVS3.385CN(C1CCOCC1)c2cc(nc3cc(nn23)c4nc5ccccc5nc4C)N6CC[CH](F)C6
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)N(C)C5CCOCC5)N6CC[C@H](C6)F
SMILESOpenEye OEToolkits2.0.7Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)N(C)C5CCOCC5)N6CCC(C6)F

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon