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- ChemComp-60P: 3-methylthiophene-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 60P
NameName: 3-methylthiophene-2-carboxylic acid

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Chemical information

Composition
Formula: C6H6O2S / Number of atoms: 15 / Formula weight: 142.176 / Formal charge: 0
Others

5his

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 60P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HIS
History
Create componentJan 12, 2016
Initial releaseApr 27, 2016
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

CACTVS 3.385Cc1ccsc1C(O)=O
OpenEye OEToolkits 2.0.4Cc1ccsc1C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccsc1C(O)=O
OpenEye OEToolkits 2.0.4Cc1ccsc1C(=O)O

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InChI

InChI 1.03InChI=1S/C6H6O2S/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)

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InChIKey

InChI 1.03IFLKEBSJTZGCJG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.43-methylthiophene-2-carboxylic acid

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PDB entries

Showing all 5 items

PDB-5his:
Crystal Structure of PQS Response Protein PqsE in Complex with 3-methylthiophene-2-carboxylic acid

PDB-5rjw:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z256709556

PDB-5sl6:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z256709556

PDB-7g8d:
ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z104474228

PDB-7gnv:
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z104474228

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