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概要配置情報関連するPDBエントリー

D5C

概要
表記:N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-3'-(trifluoromethyl)biphenyl-4-carboxamide
組成式:C24 H20 F6 N2 O
電荷:0
化学式量:466.419 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-3'-(trifluoromethyl)biphenyl-4-carboxamide
OpenEye OEToolkits1.7.6N-[(3R)-3-azanyl-4-[2,4,5-tris(fluoranyl)phenyl]butyl]-4-[3-(trifluoromethyl)phenyl]benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Fc1cc(c(F)cc1F)CC(N)CCNC(=O)c3ccc(c2cccc(c2)C(F)(F)F)cc3
InChIInChI1.03InChI=1S/C24H20F6N2O/c25-20-13-22(27)21(26)12-17(20)11-19(31)8-9-32-23(33)15-6-4-14(5-7-15)16-2-1-3-18(10-16)24(28,29)30/h1-7,10,12-13,19H,8-9,11,31H2,(H,32,33)/t19-/m0/s1
InChIKeyInChI1.03UPWUIPKOGKXOGK-IBGZPJMESA-N
SMILES_CANONICALCACTVS3.370N[C@@H](CCNC(=O)c1ccc(cc1)c2cccc(c2)C(F)(F)F)Cc3cc(F)c(F)cc3F
SMILESCACTVS3.370N[CH](CCNC(=O)c1ccc(cc1)c2cccc(c2)C(F)(F)F)Cc3cc(F)c(F)cc3F
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)C(=O)NCC[C@@H](Cc3cc(c(cc3F)F)F)N
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)C(=O)NCCC(Cc3cc(c(cc3F)F)F)N

223532

件を2024-08-07に公開中

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