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- ChemComp-ZJ4: 5-(2,6-dimethylphenyl)thiophene-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ZJ4
NameName: 5-(2,6-dimethylphenyl)thiophene-2-carboxylic acid

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Chemical information

Composition
Formula: C13H12O2S / Number of atoms: 28 / Formula weight: 232.298 / Formal charge: 0
Others

7mlp

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZJ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MLP
History
Create componentApr 29, 2021
Initial releaseFeb 9, 2022
External linksUniChem / ChemSpider / ChEMBL / SureChEMBL / 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 12.01OC(=O)c1ccc(s1)c1c(C)cccc1C
CACTVS 3.385Cc1cccc(C)c1c2sc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7Cc1cccc(c1c2ccc(s2)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(C)c1c2sc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7Cc1cccc(c1c2ccc(s2)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C13H12O2S/c1-8-4-3-5-9(2)12(8)10-6-7-11(16-10)13(14)15/h3-7H,1-2H3,(H,14,15)

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InChIKey

InChI 1.03OIKZRFRQYNLPMK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(2,6-dimethylphenyl)thiophene-2-carboxylic acid
OpenEye OEToolkits 2.0.75-(2,6-dimethylphenyl)thiophene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7mlp:
Crystal structure of ricin A chain in complex with 5-(2,6-dimethylphenyl)thiophene-2-carboxylic acid

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