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概要配置情報関連するPDBエントリー

GEW

概要
表記:3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide
組成式:C32 H28 F2 N6 O3
電荷:0
化学式量:582.6 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.63-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C32H28F2N6O3/c1-40-31(30(20-4-7-23(33)8-5-20)37-32(40)39-38-25-11-9-24(34)10-12-25)22-16-17-35-28(19-22)36-29(41)15-6-21-18-26(42-2)13-14-27(21)43-3/h4-5,7-14,16-19H,6,15H2,1-3H3,(H,35,36,41)/b39-38+
InChIKeyInChI1.03BBDJOFZXYVEURD-YMZYAJTMSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3n(C)c(N=Nc4ccc(F)cc4)nc3c5ccc(F)cc5)c1
SMILESCACTVS3.385COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3n(C)c(N=Nc4ccc(F)cc4)nc3c5ccc(F)cc5)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6Cn1c(c(nc1/N=N/c2ccc(cc2)F)c3ccc(cc3)F)c4ccnc(c4)NC(=O)CCc5cc(ccc5OC)OC
SMILESOpenEye OEToolkits2.0.6Cn1c(c(nc1N=Nc2ccc(cc2)F)c3ccc(cc3)F)c4ccnc(c4)NC(=O)CCc5cc(ccc5OC)OC

223532

件を2024-08-07に公開中

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