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1EA

Summary
Name:6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
Formula:C26 H22 F N O3
Formal charge:0
Formula weight:415.456 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
OpenEye OEToolkits1.7.66-fluoranyl-2-(2-methyl-4-phenoxy-5-propan-2-yl-phenyl)quinoline-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1c4cc(F)ccc4nc(c1)c3cc(c(Oc2ccccc2)cc3C)C(C)C
InChIInChI1.03InChI=1S/C26H22FNO3/c1-15(2)19-13-20(16(3)11-25(19)31-18-7-5-4-6-8-18)24-14-22(26(29)30)21-12-17(27)9-10-23(21)28-24/h4-15H,1-3H3,(H,29,30)
InChIKeyInChI1.03KOLKCHJGWGJCTG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CC(C)c1cc(c(C)cc1Oc2ccccc2)c3cc(C(O)=O)c4cc(F)ccc4n3
SMILESCACTVS3.370CC(C)c1cc(c(C)cc1Oc2ccccc2)c3cc(C(O)=O)c4cc(F)ccc4n3
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cc(c(cc1c2cc(c3cc(ccc3n2)F)C(=O)O)C(C)C)Oc4ccccc4
SMILESOpenEye OEToolkits1.7.6Cc1cc(c(cc1c2cc(c3cc(ccc3n2)F)C(=O)O)C(C)C)Oc4ccccc4

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PDB entries from 2024-07-10

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