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- ChemComp-3C4: (3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 3C4
NameName: (3-chloro-4-hydroxyphenyl)acetic acid

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Chemical information

Composition
Formula: C8H7ClO3 / Number of atoms: 19 / Formula weight: 186.592 / Formal charge: 0
Others

2h6b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3C4 / Model coordinates PDB-ID: 2H6B
History
Create componentJun 2, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / 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 10.04Clc1cc(ccc1O)CC(=O)O
CACTVS 3.341OC(=O)Cc1ccc(O)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1CC(=O)O)Cl)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)Cc1ccc(O)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1CC(=O)O)Cl)O

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InChI

InChI 1.03InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)

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InChIKey

InChI 1.03IYTUKSIOQKTZEG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3-chloro-4-hydroxyphenyl)acetic acid
OpenEye OEToolkits 1.5.02-(3-chloro-4-hydroxy-phenyl)ethanoic acid

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PDB entries

Showing all 6 items

PDB-2h6b:
Crystal structure of oxidized CprK in complex with o-chlorophenolacetic acid

PDB-3e5u:
OCPA complexed CprK (C200S)

PDB-3e5x:
OCPA complexed CprK

PDB-3e6b:
OCPA complexed CprK (C200S)

PDB-3e6c:
CprK OCPA DNA Complex

PDB-9m2h:
Structure of the auxin importer AUX1 in Arabidopsis thaliana in the CHPAA-bound state

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