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- ChemComp-3HP: 3-HYDROXYPHENYLACETATE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 3HP
NameName: 3-hydroxyphenylacetate

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Chemical information

Composition
Formula: C8H8O3 / Number of atoms: 19 / Formula weight: 152.147 / Formal charge: 0
Others

3pce

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3HP / Model coordinates PDB-ID: 3PCE
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / 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 10.04O=C(O)Cc1cc(O)ccc1
CACTVS 3.341OC(=O)Cc1cccc(O)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)Cc1cccc(O)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

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InChIKey

InChI 1.03FVMDYYGIDFPZAX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3-hydroxyphenyl)acetic acid
OpenEye OEToolkits 1.5.02-(3-hydroxyphenyl)ethanoic acid

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PDB entries

Showing all 3 items

PDB-3pce:
STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 3-HYDROXYPHENYLACETATE

PDB-5izz:
Crystal structure of a marine metagenome TRAP solute binding protein specific for aromatic acid ligands (Sorcerer II Global Ocean Sampling Expedition, unidentified microbe, locus tag GOS_1523157, Triple Surface Mutant K158A_K223A_K313A) in complex with metahydroxyphenylacetate, thermal exchange of ligand

PDB-5rtg:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000395673

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