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- ChemComp-4AA: 4-CHLORO-3-HYDROXYANTHRANILIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 4AA
NameName: 4-chloro-3-hydroxyanthranilic acid / Synonyms: 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID

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Chemical information

Composition
Formula: C7H6ClNO3 / Number of atoms: 18 / Formula weight: 187.58 / Formal charge: 0
Others

1yfw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4AA / Model coordinates PDB-ID: 1YFW
History
Create componentJan 7, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / 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 10.04Clc1ccc(c(N)c1O)C(=O)O
CACTVS 3.341Nc1c(O)c(Cl)ccc1C(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1C(=O)O)N)O)Cl

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SMILES CANONICAL

CACTVS 3.341Nc1c(O)c(Cl)ccc1C(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1C(=O)O)N)O)Cl

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InChI

InChI 1.03InChI=1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)

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InChIKey

InChI 1.03VWEPFJPQZFIOAU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-amino-4-chloro-3-hydroxybenzoic acid
OpenEye OEToolkits 1.5.02-amino-4-chloro-3-hydroxy-benzoic acid

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PDB entries

Showing all 5 items

PDB-1yfw:
Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase from Ralstonia metallidurans complexed with 4-chloro-3-hydroxyanthranilic acid and O2

PDB-1yfx:
Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase from Ralstonia metallidurans complexed with 4-chloro-3-hydroxyanthranilic acid and NO

PDB-6bvq:
Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase N27A from Cupriavidus metallidurans in complex with 4-Cl-3-HAA

PDB-6bvs:
Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase I142A from Cupriavidus metallidurans in complex with 4-Cl-3-HAA

PDB-6d61:
Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase I142P from Cupriavidus metallidurans in complex with 4-Cl-3-HAA

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