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概要配置情報関連するPDBエントリー

G7A

概要
表記:(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
組成式:C16 H16 F3 N3 O2
電荷:0
化学式量:339.312 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
OpenEye OEToolkits1.9.2(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-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)c1cnn3c1NC(c2ccc(CC)cc2)CC3C(F)(F)F
InChIInChI1.03InChI=1S/C16H16F3N3O2/c1-2-9-3-5-10(6-4-9)12-7-13(16(17,18)19)22-14(21-12)11(8-20-22)15(23)24/h3-6,8,12-13,21H,2,7H2,1H3,(H,23,24)/t12-,13+/m1/s1
InChIKeyInChI1.03PZUHMVXZBLEHFM-OLZOCXBDSA-N
SMILES_CANONICALCACTVS3.385CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(O)=O)c3N2)C(F)(F)F
SMILESCACTVS3.385CCc1ccc(cc1)[CH]2C[CH](n3ncc(C(O)=O)c3N2)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.9.2CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)O)N2)C(F)(F)F
SMILESOpenEye OEToolkits1.9.2CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)O)N2)C(F)(F)F

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件を2024-07-17に公開中

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