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- ChemComp-3HB: 3-HYDROXYBENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 3HB
NameName: 3-hydroxybenzoic acid

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Chemical information

Composition
Formula: C7H6O3 / Number of atoms: 16 / Formula weight: 138.121 / Formal charge: 0
Others

3pcb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3HB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PCB
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify leaving atom flagJun 6, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Metabolights / 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 12.01O=C(O)c1cc(O)ccc1
CACTVS 3.370OC(=O)c1cccc(O)c1
OpenEye OEToolkits 1.7.2c1cc(cc(c1)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1cccc(O)c1
OpenEye OEToolkits 1.7.2c1cc(cc(c1)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)

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InChIKey

InChI 1.03IJFXRHURBJZNAO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-hydroxybenzoic acid
OpenEye OEToolkits 1.7.23-oxidanylbenzoic acid

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