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概要配置情報関連するPDBエントリー

EO1

概要
表記:7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
組成式:C25 H23 N7 O2
電荷:0
化学式量:453.496 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-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
OpenEye OEToolkits2.0.67-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-~{N}-(1-methylindazol-3-yl)-9~{H}-pyrimido[4,5-b]indol-4-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c6(c(c1c(OC)cc5c(c1)nc2c5c(nc(n2)C)Nc4c3c(cccc3)n(C)n4)c(C)no6)C
InChIInChI1.03InChI=1S/C25H23N7O2/c1-12-21(13(2)34-31-12)17-10-18-16(11-20(17)33-5)22-24(28-18)26-14(3)27-25(22)29-23-15-8-6-7-9-19(15)32(4)30-23/h6-11H,1-5H3,(H2,26,27,28,29,30)
InChIKeyInChI1.03MQUZTKXBCFOZRW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc2c([nH]c3nc(C)nc(Nc4nn(C)c5ccccc45)c23)cc1c6c(C)onc6C
SMILESCACTVS3.385COc1cc2c([nH]c3nc(C)nc(Nc4nn(C)c5ccccc45)c23)cc1c6c(C)onc6C
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(c(on1)C)c2cc3c(cc2OC)c4c([nH]3)nc(nc4Nc5c6ccccc6n(n5)C)C
SMILESOpenEye OEToolkits2.0.6Cc1c(c(on1)C)c2cc3c(cc2OC)c4c([nH]3)nc(nc4Nc5c6ccccc6n(n5)C)C

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件を2024-07-10に公開中

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