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

F0Y

概要
表記:methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate
組成式:C24 H28 N6 O2
電荷:0
化学式量:432.518 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate
OpenEye OEToolkits2.0.6methyl 4-[[3-[(1~{R})-2-cyano-1-[(5-methyl-3~{H}-imidazo[4,5-b]pyridin-2-yl)amino]ethyl]phenyl]methyl]piperidine-1-carboxylate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C(=O)(N1CCC(CC1)Cc4cc(C(Nc2nc3c(n2)ccc(n3)C)CC#N)ccc4)OC
InChIInChI1.03InChI=1S/C24H28N6O2/c1-16-6-7-21-22(26-16)29-23(28-21)27-20(8-11-25)19-5-3-4-18(15-19)14-17-9-12-30(13-10-17)24(31)32-2/h3-7,15,17,20H,8-10,12-14H2,1-2H3,(H2,26,27,28,29)/t20-/m1/s1
InChIKeyInChI1.03NAKOGAFXAQIHDB-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385COC(=O)N1CCC(CC1)Cc2cccc(c2)[C@@H](CC#N)Nc3[nH]c4nc(C)ccc4n3
SMILESCACTVS3.385COC(=O)N1CCC(CC1)Cc2cccc(c2)[CH](CC#N)Nc3[nH]c4nc(C)ccc4n3
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1ccc2c(n1)[nH]c(n2)N[C@H](CC#N)c3cccc(c3)CC4CCN(CC4)C(=O)OC
SMILESOpenEye OEToolkits2.0.6Cc1ccc2c(n1)[nH]c(n2)NC(CC#N)c3cccc(c3)CC4CCN(CC4)C(=O)OC

218500

件を2024-04-17に公開中

PDB statisticsPDBj update infoContact PDBjnumon