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概要配置情報関連するPDBエントリー

8FV

概要
表記:7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole
組成式:C26 H21 N5 O2
電荷:0
化学式量:435.477 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)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole
OpenEye OEToolkits2.0.64-(6-methoxy-2-methyl-4-quinolin-4-yl-9~{H}-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Cc6c(c3c(OC)cc2c1c(nc(nc1nc2c3)C)c5ccnc4ccccc45)c(C)no6
InChIInChI1.03InChI=1S/C26H21N5O2/c1-13-23(14(2)33-31-13)19-11-21-18(12-22(19)32-4)24-25(28-15(3)29-26(24)30-21)17-9-10-27-20-8-6-5-7-16(17)20/h5-12H,1-4H3,(H,28,29,30)
InChIKeyInChI1.03AEANZCXROGPSBY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc2c([nH]c3nc(C)nc(c4ccnc5ccccc45)c23)cc1c6c(C)onc6C
SMILESCACTVS3.385COc1cc2c([nH]c3nc(C)nc(c4ccnc5ccccc45)c23)cc1c6c(C)onc6C
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(nc(nc4[nH]3)C)c5ccnc6c5cccc6
SMILESOpenEye OEToolkits2.0.6Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(nc(nc4[nH]3)C)c5ccnc6c5cccc6

224931

件を2024-09-11に公開中

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