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概要配置情報関連するPDBエントリー

FBQ

概要
表記:1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL
別名:4-AMINO-5-FLUORO-2-METHYL-3-(3-TRIFLUOROACETYLBENZYLTHIOMETHYL)QUINOLINE
組成式:C20 H18 F4 N2 O2 S
電荷:0
化学式量:426.428 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.041-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol
OpenEye OEToolkits1.5.01-[3-[(4-amino-5-fluoro-2-methyl-quinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoro-ethane-1,1-diol

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04FC(F)(F)C(O)(O)c1cccc(c1)CSCc2c(c3c(F)cccc3nc2C)N
SMILES_CANONICALCACTVS3.341Cc1nc2cccc(F)c2c(N)c1CSCc3cccc(c3)C(O)(O)C(F)(F)F
SMILESCACTVS3.341Cc1nc2cccc(F)c2c(N)c1CSCc3cccc(c3)C(O)(O)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c(c(c2c(n1)cccc2F)N)CSCc3cccc(c3)C(C(F)(F)F)(O)O
SMILESOpenEye OEToolkits1.5.0Cc1c(c(c2c(n1)cccc2F)N)CSCc3cccc(c3)C(C(F)(F)F)(O)O
InChIInChI1.03InChI=1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)
InChIKeyInChI1.03GPBGHVRNVGXPNM-UHFFFAOYSA-N

229681

件を2025-01-08に公開中

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