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概要配置情報関連するPDBエントリー

X27

概要
表記:2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C27 H33 N7 O2
電荷:0
化学式量:487.597 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-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
OpenEye OEToolkits2.0.62-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-11-propan-2-yl-pyrimido[4,5-b][1,4]benzodiazepin-6-one

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=C2N(c1cnc(nc1N(c3c2cccc3)C(C)C)Nc4ccc(c(c4)OC)N5CCN(CC5)C)C
InChIInChI1.03InChI=1S/C27H33N7O2/c1-18(2)34-21-9-7-6-8-20(21)26(35)32(4)23-17-28-27(30-25(23)34)29-19-10-11-22(24(16-19)36-5)33-14-12-31(3)13-15-33/h6-11,16-18H,12-15H2,1-5H3,(H,28,29,30)
InChIKeyInChI1.03OIBWIGLECGTHPO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(Nc2ncc3N(C)C(=O)c4ccccc4N(C(C)C)c3n2)ccc1N5CCN(C)CC5
SMILESCACTVS3.385COc1cc(Nc2ncc3N(C)C(=O)c4ccccc4N(C(C)C)c3n2)ccc1N5CCN(C)CC5
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(c(c4)OC)N5CCN(CC5)C)C
SMILESOpenEye OEToolkits2.0.6CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(c(c4)OC)N5CCN(CC5)C)C

222415

件を2024-07-10に公開中

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