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概要配置情報関連するPDBエントリー

P48

概要
表記:N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
組成式:C25 H32 N8 O
電荷:0
化学式量:460.575 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,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
OpenEye OEToolkits1.6.1N,1,4,4-tetramethyl-8-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-5H-pyrazolo[4,5-h]quinazoline-3-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(NC)c3nn(c2c1nc(ncc1CC(c23)(C)C)Nc4ccc(cc4)N5CCN(C)CC5)C
SMILES_CANONICALCACTVS3.352CNC(=O)c1nn(C)c2c3nc(Nc4ccc(cc4)N5CCN(C)CC5)ncc3CC(C)(C)c12
SMILESCACTVS3.352CNC(=O)c1nn(C)c2c3nc(Nc4ccc(cc4)N5CCN(C)CC5)ncc3CC(C)(C)c12
SMILES_CANONICALOpenEye OEToolkits1.6.1CC1(Cc2cnc(nc2-c3c1c(nn3C)C(=O)NC)Nc4ccc(cc4)N5CCN(CC5)C)C
SMILESOpenEye OEToolkits1.6.1CC1(Cc2cnc(nc2-c3c1c(nn3C)C(=O)NC)Nc4ccc(cc4)N5CCN(CC5)C)C
InChIInChI1.03InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
InChIKeyInChI1.03RXZMYLDMFYNEIM-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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