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- ChemComp-3XH: 3-Hydroxyhippuric acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 3XH
NameName: 3-Hydroxyhippuric acid / Synonyms: N-[(3-hydroxyphenyl)carbonyl]glycine

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Chemical information

Composition
Formula: C9H9NO4 / Number of atoms: 23 / Formula weight: 195.172 / Formal charge: 0
Others

3e9k

GLY

Type: L-peptide linking / PDB classification: ATOMP / One letter code: G / Three letter code: 3XH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3E9K / Parent comp.: GLY
History
Create componentAug 26, 2008
Modify aromatic flagJun 4, 2011
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 10.04O=C(c1cc(O)ccc1)NCC(=O)O
CACTVS 3.341OC(=O)CNC(=O)c1cccc(O)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)O)C(=O)NCC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CNC(=O)c1cccc(O)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)O)C(=O)NCC(=O)O

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InChI

InChI 1.03InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

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InChIKey

InChI 1.03XDOFWFNMYJRHEW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(3-hydroxyphenyl)carbonyl]glycine
OpenEye OEToolkits 1.5.02-[(3-hydroxyphenyl)carbonylamino]ethanoic acid

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PDB entries

Showing all 2 items

PDB-3e9k:
Crystal structure of Homo sapiens kynureninase-3-hydroxyhippuric acid inhibitor complex

PDB-5rtb:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000006534965

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