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- ChemComp-PZ8: 1-(3-chlorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: PZ8
NameName: 1-(3-chlorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid

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Chemical information

Composition
Formula: C13H12ClNO2 / Number of atoms: 29 / Formula weight: 249.693 / Formal charge: 0
Others

6yxi

Type: non-polymer / PDB classification: HETAIN / Three letter code: PZ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YXI
History
Create componentMay 4, 2020
Initial releaseAug 19, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1cc(C(O)=O)c(C)n1c2cccc(Cl)c2
OpenEye OEToolkits 2.0.7Cc1cc(c(n1c2cccc(c2)Cl)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C(O)=O)c(C)n1c2cccc(Cl)c2
OpenEye OEToolkits 2.0.7Cc1cc(c(n1c2cccc(c2)Cl)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H12ClNO2/c1-8-6-12(13(16)17)9(2)15(8)11-5-3-4-10(14)7-11/h3-7H,1-2H3,(H,16,17)

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InChIKey

InChI 1.03SNPBYQCWMKALIT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yxi:
Structure of Notum in complex with a 1-(3-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid inhibitor

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