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- ChemComp-M8I: 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propan... -

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Basic information

EntryDatabase: PDB chemical components / ID: M8I
NameName: 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid

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Chemical information

Composition
Formula: C20H17FN2O3 / Number of atoms: 43 / Formula weight: 352.359 / Formal charge: 0
Others

7fwd

Type: non-polymer / PDB classification: HETAIN / Three letter code: M8I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FWD
History
Create componentMay 5, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01NC(=O)c1ccc(cc1)n1c(ccc1CCC(=O)O)c1ccc(F)cc1
CACTVS 3.385NC(=O)c1ccc(cc1)n2c(CCC(O)=O)ccc2c3ccc(F)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccc(n2c3ccc(cc3)C(=O)N)CCC(=O)O)F

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1ccc(cc1)n2c(CCC(O)=O)ccc2c3ccc(F)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccc(n2c3ccc(cc3)C(=O)N)CCC(=O)O)F

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InChI

InChI 1.06InChI=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)

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InChIKey

InChI 1.06DVEWQLDDFLVLMR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
OpenEye OEToolkits 2.0.73-[1-(4-aminocarbonylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-7fwd:
Crystal Structure of human FABP4 in complex with 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid, i.e. SMILES N1(C(=CC=C1CCC(=O)O)c1ccc(cc1)F)c1ccc(C(=O)N)cc1 with IC50=0.263 microM

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