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

704

概要
表記:N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide
組成式:C16 H16 Cl F N6 O
電荷:0
化学式量:362.789 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~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide
OpenEye OEToolkits1.7.6(2S)-2-[[2-(5-chloranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoranyl-pyrimidin-4-yl]amino]-N,N-dimethyl-propanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(N(C)C)C(Nc1nc(ncc1F)c3c2cc(Cl)cnc2nc3)C
InChIInChI1.03InChI=1S/C16H16ClFN6O/c1-8(16(25)24(2)3)22-15-12(18)7-21-14(23-15)11-6-20-13-10(11)4-9(17)5-19-13/h4-8H,1-3H3,(H,19,20)(H,21,22,23)/t8-/m0/s1
InChIKeyInChI1.03RYLYZVYXGULJRD-QMMMGPOBSA-N
SMILES_CANONICALCACTVS3.385C[C@H](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)N(C)C
SMILESCACTVS3.385C[CH](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)N(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.6C[C@@H](C(=O)N(C)C)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F
SMILESOpenEye OEToolkits1.7.6CC(C(=O)N(C)C)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon