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

A1AZ1

概要
表記:2-methyl-5-(4-methylpiperazin-1-yl)-N-{1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]cyclopropyl}benzamide
組成式:C29 H32 N6 O
電荷:0
化学式量:480.604 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.012-methyl-5-(4-methylpiperazin-1-yl)-N-{1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]cyclopropyl}benzamide
OpenEye OEToolkits2.0.72-methyl-5-(4-methylpiperazin-1-yl)-~{N}-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Cn1cc(cn1)c1nc2ccccc2c(c1)C1(NC(=O)c2cc(ccc2C)N2CCN(C)CC2)CC1
InChIInChI1.06InChI=1S/C29H32N6O/c1-20-8-9-22(35-14-12-33(2)13-15-35)16-24(20)28(36)32-29(10-11-29)25-17-27(21-18-30-34(3)19-21)31-26-7-5-4-6-23(25)26/h4-9,16-19H,10-15H2,1-3H3,(H,32,36)
InChIKeyInChI1.06MMVYUHFDLZLNDJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4cc(nc5ccccc45)c6cnn(C)c6
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4cc(nc5ccccc45)c6cnn(C)c6
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1C(=O)NC2(CC2)c3cc(nc4c3cccc4)c5cnn(c5)C)N6CCN(CC6)C
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1C(=O)NC2(CC2)c3cc(nc4c3cccc4)c5cnn(c5)C)N6CCN(CC6)C

225681

件を2024-10-02に公開中

PDB statisticsPDBj update infoContact PDBjnumon