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- ChemComp-CHB: 3-CHLORO-4-HYDROXYBENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: CHB
NameName: 3-chloro-4-hydroxybenzoic acid

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Chemical information

Composition
Formula: C7H5ClO3 / Number of atoms: 16 / Formula weight: 172.566 / Formal charge: 0
Others

3pch

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CHB / Model coordinates PDB-ID: 3PCH
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChemicalBook / CompTox / 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 10.04Clc1cc(C(=O)O)ccc1O
CACTVS 3.341OC(=O)c1ccc(O)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)Cl)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1ccc(O)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)Cl)O

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InChI

InChI 1.03InChI=1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)

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InChIKey

InChI 1.03QGNLHMKIGMZKJX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-chloro-4-hydroxybenzoic acid
OpenEye OEToolkits 1.5.03-chloro-4-hydroxy-benzoic acid

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PDB entries

Showing all 1 items

PDB-3pch:
STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 3-CHLORO-4-HYDROXYBENZOATE

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