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M8I

Summary
Name:3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
Formula:C20 H17 F N2 O3
Formal charge:0
Formula weight:352.359 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
OpenEye OEToolkits2.0.73-[1-(4-aminocarbonylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NC(=O)c1ccc(cc1)n1c(ccc1CCC(=O)O)c1ccc(F)cc1
InChIInChI1.06InChI=1S/C20H17FN2O3/c21-15-5-1-13(2-6-15)18-11-9-17(10-12-19(24)25)23(18)16-7-3-14(4-8-16)20(22)26/h1-9,11H,10,12H2,(H2,22,26)(H,24,25)
InChIKeyInChI1.06DVEWQLDDFLVLMR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NC(=O)c1ccc(cc1)n2c(CCC(O)=O)ccc2c3ccc(F)cc3
SMILESCACTVS3.385NC(=O)c1ccc(cc1)n2c(CCC(O)=O)ccc2c3ccc(F)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1c2ccc(n2c3ccc(cc3)C(=O)N)CCC(=O)O)F
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1c2ccc(n2c3ccc(cc3)C(=O)N)CCC(=O)O)F

221051

PDB entries from 2024-06-12

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