Loading
PDBj
メニューPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

20A

概要
表記:1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
別名:N-benzyl-1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
組成式:C21 H25 N5 O2
電荷:0
化学式量:379.456 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04N-benzyl-1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
OpenEye OEToolkits1.5.01-ethyl-4-(oxan-4-ylamino)-N-(phenylmethyl)pyrazolo[4,5-e]pyridine-5-carboxamide

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(NCc1ccccc1)c2c(c3c(nc2)n(nc3)CC)NC4CCOCC4
SMILES_CANONICALCACTVS3.341CCn1ncc2c(NC3CCOCC3)c(cnc12)C(=O)NCc4ccccc4
SMILESCACTVS3.341CCn1ncc2c(NC3CCOCC3)c(cnc12)C(=O)NCc4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.5.0CCn1c2c(cn1)c(c(cn2)C(=O)NCc3ccccc3)NC4CCOCC4
SMILESOpenEye OEToolkits1.5.0CCn1c2c(cn1)c(c(cn2)C(=O)NCc3ccccc3)NC4CCOCC4
InChIInChI1.03InChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)
InChIKeyInChI1.03QZGJNFBMYYEFGM-UHFFFAOYSA-N

217705

件を2024-03-27に公開中

PDB statisticsPDBj update infoContact PDBjnumon