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- ChemComp-WQ3: 2-{[(2M)-5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamo... -

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Basic information

EntryDatabase: PDB chemical components / ID: WQ3
NameName: 2-{[(2M)-5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C16H14ClN3O4 / Number of atoms: 38 / Formula weight: 347.753 / Formal charge: 0
Others

7g1u

Type: non-polymer / PDB classification: HETAIN / Three letter code: WQ3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G1U
History
Create componentMay 15, 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 12.01Cc1nc(on1)c1ccc(Cl)cc1NC(=O)C=1CCCC=1C(=O)O
CACTVS 3.385Cc1noc(n1)c2ccc(Cl)cc2NC(=O)C3=C(CCC3)C(O)=O
OpenEye OEToolkits 2.0.7Cc1nc(on1)c2ccc(cc2NC(=O)C3=C(CCC3)C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1noc(n1)c2ccc(Cl)cc2NC(=O)C3=C(CCC3)C(O)=O
OpenEye OEToolkits 2.0.7Cc1nc(on1)c2ccc(cc2NC(=O)C3=C(CCC3)C(=O)O)Cl

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InChI

InChI 1.06InChI=1S/C16H14ClN3O4/c1-8-18-15(24-20-8)12-6-5-9(17)7-13(12)19-14(21)10-3-2-4-11(10)16(22)23/h5-7H,2-4H2,1H3,(H,19,21)(H,22,23)

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InChIKey

InChI 1.06ITTMFAALHYWDBB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(2M)-5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
OpenEye OEToolkits 2.0.72-[[5-chloranyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7g1u:
Crystal Structure of human FABP4 in complex with 2-[[5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES N(c1cc(ccc1C1=NC(=NO1)C)Cl)C(=O)C1=C(CCC1)C(=O)O with IC50=0.195 microM

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