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概要配置情報関連するPDBエントリー

4LD

概要
表記:1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole
組成式:C24 H23 N5 O2
電荷:0
化学式量:413.472 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole
OpenEye OEToolkits1.9.24-[1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-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
SMILESACDLabs12.01COc4cc2c1c(nccc1nc2cc4c3c(C)onc3C)c5c(nnc5C6CC6)C
InChIInChI1.03InChI=1S/C24H23N5O2/c1-11-21(23(28-27-11)14-5-6-14)24-22-15-10-19(30-4)16(20-12(2)29-31-13(20)3)9-18(15)26-17(22)7-8-25-24/h7-10,14,26H,5-6H2,1-4H3,(H,27,28)
InChIKeyInChI1.03WHDUHJYPRJXLGF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc2c([nH]c3ccnc(c4c(C)[nH]nc4C5CC5)c23)cc1c6c(C)onc6C
SMILESCACTVS3.385COc1cc2c([nH]c3ccnc(c4c(C)[nH]nc4C5CC5)c23)cc1c6c(C)onc6C
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1c(c(n[nH]1)C2CC2)c3c4c(ccn3)[nH]c5c4cc(c(c5)c6c(noc6C)C)OC
SMILESOpenEye OEToolkits1.9.2Cc1c(c(n[nH]1)C2CC2)c3c4c(ccn3)[nH]c5c4cc(c(c5)c6c(noc6C)C)OC

225946

件を2024-10-09に公開中

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