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- ChemComp-4MA: 4-METHYLBENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 4MA
NameName: 4-methylbenzoic acid / Synonyms: P-METHYLBENZOIC ACID

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Chemical information

Composition
Formula: C8H8O2 / Number of atoms: 18 / Formula weight: 136.148 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4MA
History
Create componentJul 26, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=C(O)c1ccc(cc1)C
CACTVS 3.341Cc1ccc(cc1)C(O)=O
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(=O)O

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cc1)C(O)=O
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(=O)O

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InChI

InChI 1.03InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)

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InChIKey

InChI 1.03LPNBBFKOUUSUDB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-methylbenzoic acid
OpenEye OEToolkits 1.5.04-methylbenzoic acid

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PDB entries

Showing all 6 items

PDB-2hrg:
Crystal Structure of Blue Laccase from Trametes trogii complexed with p-methylbenzoate

PDB-4rlf:
Crystal structure of a benzoate coenzyme A ligase with p-Toluic acid and o-Toluic acid

PDB-6pqs:
The crystal structure of 4-methylbenzoate-bound CYP199A4

PDB-7zt9:
Structure of E8 TCR in complex in human MR1 bound to 4FBA

PDB-8vfp:
The crystal structure of GALQE CYP199A4 bound to 4-methylbenzoic acid

PDB-8vfr:
The crystal structure of 4-methylbenzoic acid-bound GALQE CYP199A4 after soaking in 10 mM H2O2 for 5 minutes

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