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- ChemComp-DOB: 2,4-DIHYDROXYBENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: DOB
NameName: 2,4-dihydroxybenzoic acid

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Chemical information

Composition
Formula: C7H6O4 / Number of atoms: 17 / Formula weight: 154.12 / Formal charge: 0
Others

1dod

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DOB / Model coordinates PDB-ID: 1DOD
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 10.04O=C(O)c1ccc(O)cc1O
CACTVS 3.341OC(=O)c1ccc(O)cc1O
OpenEye OEToolkits 1.5.0c1cc(c(cc1O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1ccc(O)cc1O
OpenEye OEToolkits 1.5.0c1cc(c(cc1O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)

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InChIKey

InChI 1.03UIAFKZKHHVMJGS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,4-dihydroxybenzoic acid
OpenEye OEToolkits 1.5.02,4-dihydroxybenzoic acid

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PDB entries

Showing all 4 items

PDB-1dod:
THE MOBIL FLAVIN OF 4-OH BENZOATE HYDROXYLASE: MOTION OF A PROSTHETIC GROUP REGULATES CATALYSIS

PDB-1doe:
THE MOBIL FLAVIN OF 4-OH BENZOATE HYDROXYLASE: MOTION OF A PROSTHETIC GROUP REGULATES CATALYSIS

PDB-1pbb:
CRYSTAL STRUCTURES OF WILD-TYPE P-HYDROXYBENZOATE HYDROXYLASE COMPLEXED WITH 4-AMINOBENZOATE, 2,4-DIHYDROXYBENZOATE AND 2-HYDROXY-4-AMINOBENZOATE AND OF THE TRY222ALA MUTANT, COMPLEXED WITH 2-HYDROXY-4-AMINOBENZOATE. EVIDENCE FOR A PROTON CHANNEL AND A NEW BINDING MODE OF THE FLAVIN RING

PDB-8zin:
Terephthalate 1,2-cis-dihydrodioldehydrogenase/Decarboxylase in complex with 2,4-dihydroxybenzoate.

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