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概要配置情報関連するPDBエントリー

FM7

概要
表記:[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(trifluoromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]phosphonic acid
組成式:C23 H20 Cl2 F3 N2 O5 P
電荷:0
化学式量:563.29 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{(1S)-1-(3,4-dichlorophenyl)-3-[hydroxy(2-{[3-(trifluoromethyl)phenyl]amino}benzoyl)amino]propyl}phosphonic acid
OpenEye OEToolkits1.9.2[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(trifluoromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]phosphonic 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
SMILESACDLabs12.01Clc1ccc(cc1Cl)C(CCN(O)C(=O)c3ccccc3Nc2cc(ccc2)C(F)(F)F)P(=O)(O)O
InChIInChI1.03InChI=1S/C23H20Cl2F3N2O5P/c24-18-9-8-14(12-19(18)25)21(36(33,34)35)10-11-30(32)22(31)17-6-1-2-7-20(17)29-16-5-3-4-15(13-16)23(26,27)28/h1-9,12-13,21,29,32H,10-11H2,(H2,33,34,35)/t21-/m0/s1
InChIKeyInChI1.03UCTDTGFTTGTERG-NRFANRHFSA-N
SMILES_CANONICALCACTVS3.385ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Nc3cccc(c3)C(F)(F)F
SMILESCACTVS3.385ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Nc3cccc(c3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.9.2c1ccc(c(c1)C(=O)N(CC[C@@H](c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O)Nc3cccc(c3)C(F)(F)F
SMILESOpenEye OEToolkits1.9.2c1ccc(c(c1)C(=O)N(CCC(c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O)Nc3cccc(c3)C(F)(F)F

218196

件を2024-04-10に公開中

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