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概要配置情報関連するPDBエントリー

3HZ

概要
表記:5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
組成式:C31 H23 Cl2 N3 O6
電荷:0
化学式量:604.437 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.015-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
OpenEye OEToolkits1.7.65-[4-[[[4-(5-carboxyfuran-2-yl)phenyl]methyl-ethanoyl-amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

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=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CN(C(=O)C)Cc4ccc(cc4)c5oc(C(=O)O)cc5
InChIInChI1.03InChI=1S/C31H23Cl2N3O6/c1-18(37)35(17-20-4-8-22(9-5-20)28-12-13-29(42-28)31(40)41)16-19-2-6-21(7-3-19)27-15-26(30(38)39)34-36(27)23-10-11-24(32)25(33)14-23/h2-15H,16-17H2,1H3,(H,38,39)(H,40,41)
InChIKeyInChI1.03BZWATIDSWCBFFH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(=O)N(Cc1ccc(cc1)c2oc(cc2)C(O)=O)Cc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
SMILESCACTVS3.385CC(=O)N(Cc1ccc(cc1)c2oc(cc2)C(O)=O)Cc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(=O)N(Cc1ccc(cc1)c2ccc(o2)C(=O)O)Cc3ccc(cc3)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O
SMILESOpenEye OEToolkits1.7.6CC(=O)N(Cc1ccc(cc1)c2ccc(o2)C(=O)O)Cc3ccc(cc3)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O

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件を2024-10-09に公開中

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