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概要配置情報関連するPDBエントリー

T72

概要
表記:3-(5-(3,5-bis(trifluoromethyl)phenyl)-4-phenyloxazol-2-yl)propanoic acid
別名:3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
組成式:C20 H13 F6 N O3
電荷:0
化学式量:429.313 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.73-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic 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
InChIInChI1.03InChI=1S/C20H13F6NO3/c21-19(22,23)13-8-12(9-14(10-13)20(24,25)26)18-17(11-4-2-1-3-5-11)27-15(30-18)6-7-16(28)29/h1-5,8-10H,6-7H2,(H,28,29)
InChIKeyInChI1.03KMMWBOHSOIDNLP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CCc1oc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)c3ccccc3
SMILESCACTVS3.385OC(=O)CCc1oc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F

222415

件を2024-07-10に公開中

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