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概要配置情報関連するPDBエントリー

1GH

概要
表記:7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE
組成式:C23 H21 N5 O3
電荷:0
化学式量:415.445 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.017-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-(pyridin-2-yl)ethyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one
OpenEye OEToolkits1.9.27-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]-3H-imidazo[4,5-c]quinolin-2-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=C3Nc2cnc1cc(c(OC)cc1c2N3C(c4ncccc4)C)c5c(onc5C)C
InChIInChI1.03InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
InChIKeyInChI1.03VUVUVNZRUGEAHB-CYBMUJFWSA-N
SMILES_CANONICALCACTVS3.385COc1cc2c(cc1c3c(C)onc3C)ncc4NC(=O)N([C@H](C)c5ccccn5)c24
SMILESCACTVS3.385COc1cc2c(cc1c3c(C)onc3C)ncc4NC(=O)N([CH](C)c5ccccn5)c24
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O)N4[C@H](C)c5ccccn5
SMILESOpenEye OEToolkits1.9.2Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O)N4C(C)c5ccccn5

222415

件を2024-07-10に公開中

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