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

HKJ

概要
表記:N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
組成式:C21 H21 F N6 O3 S
電荷:0
化学式量:456.493 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
OpenEye OEToolkits2.0.6~{N}-[(1~{S})-1-(5-fluoranylpyridin-2-yl)ethyl]-1-(5-methyl-1~{H}-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)pyrrolo[2,3-b]pyridin-6-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
SMILESACDLabs12.01c2(NC(c1ccc(cn1)F)C)ccc3c(n2)n(cc3S(C4COC4)(=O)=O)c5cc(C)nn5
InChIInChI1.03InChI=1S/C21H21FN6O3S/c1-12-7-20(27-26-12)28-9-18(32(29,30)15-10-31-11-15)16-4-6-19(25-21(16)28)24-13(2)17-5-3-14(22)8-23-17/h3-9,13,15H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t13-/m0/s1
InChIKeyInChI1.03NNWRFTLSEJKLQI-ZDUSSCGKSA-N
SMILES_CANONICALCACTVS3.385C[C@H](Nc1ccc2c(n1)n(cc2[S](=O)(=O)C3COC3)c4cc(C)[nH]n4)c5ccc(F)cn5
SMILESCACTVS3.385C[CH](Nc1ccc2c(n1)n(cc2[S](=O)(=O)C3COC3)c4cc(C)[nH]n4)c5ccc(F)cn5
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)N[C@@H](C)c4ccc(cn4)F)S(=O)(=O)C5COC5
SMILESOpenEye OEToolkits2.0.6Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)NC(C)c4ccc(cn4)F)S(=O)(=O)C5COC5

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon