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- ChemComp-KLW: 2-carbamoylbenzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: KLW
NameName: 2-carbamoylbenzoic acid

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Chemical information

Composition
Formula: C8H7NO3 / Number of atoms: 19 / Formula weight: 165.146 / Formal charge: 0
Others

4klw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KLW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KLW
History
Create componentMay 8, 2013
Initial releaseMay 22, 2013
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / CompTox / HMDB / Nikkaji / PubChem / PubChem_TPharma / 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)c1ccccc1C(=O)N
CACTVS 3.370NC(=O)c1ccccc1C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.370NC(=O)c1ccccc1C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)

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InChIKey

InChI 1.03CYMRPDYINXWJFU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-carbamoylbenzoic acid
OpenEye OEToolkits 1.7.62-aminocarbonylbenzoic acid

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PDB entries

Showing all 1 items

PDB-4klw:
Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with 2-(aminocarbonyl)benzoate

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