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- ChemComp-ZZ8: 2-(ACETYLAMINO)BENZOIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ZZ8
NameName: 2-(acetylamino)benzoic acid / Synonyms: N-ACETYLANTHRANILATE

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Chemical information

Composition
Formula: C9H9NO3 / Number of atoms: 22 / Formula weight: 179.173 / Formal charge: 0
Others

2wj6

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZZ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WJ6
History
Create componentMay 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / KEGG_Ligand / 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(Nc1ccccc1C(=O)O)C
CACTVS 3.352CC(=O)Nc1ccccc1C(O)=O
OpenEye OEToolkits 1.6.1CC(=O)Nc1ccccc1C(=O)O

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SMILES CANONICAL

CACTVS 3.352CC(=O)Nc1ccccc1C(O)=O
OpenEye OEToolkits 1.6.1CC(=O)Nc1ccccc1C(=O)O

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InChI

InChI 1.03InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

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InChIKey

InChI 1.03QSACCXVHEVWNMX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(acetylamino)benzoic acid
OpenEye OEToolkits 1.6.12-acetamidobenzoic acid

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PDB entries

Showing all 2 items

PDB-2wj6:
CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) FROM ARTHROBACTER NITROGUAJACOLICUS RU61A COMPLEXED WITH ITS NATURAL PRODUCT N- ACETYLANTHRANILATE

PDB-8oxt:
CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) H251A VARIANT COMPLEXED WITH N-ACETYLANTHRANILATE AS RESULT OF IN CRYSTALLO TURNOVER OF ITS NATURAL SUBSTRATE 1-H-3-HYDROXY-4- OXOQUINALDINE UNDER HYPEROXIC CONDITIONS

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