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- ChemComp-I75: 1-(4-hydroxy-3-methoxyphenyl)ethanone -

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Basic information

EntryDatabase: PDB chemical components / ID: I75
NameName: 1-(4-hydroxy-3-methoxyphenyl)ethanone

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Chemical information

Composition
Formula: C9H10O3 / Number of atoms: 22 / Formula weight: 166.174 / Formal charge: 0
Others

3tbc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I75 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TBC
History
Create componentAug 9, 2011
Initial releaseAug 24, 2012
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / 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 12.01O=C(c1cc(OC)c(O)cc1)C
CACTVS 3.370COc1cc(ccc1O)C(C)=O
OpenEye OEToolkits 1.7.2CC(=O)c1ccc(c(c1)OC)O

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SMILES CANONICAL

CACTVS 3.370COc1cc(ccc1O)C(C)=O
OpenEye OEToolkits 1.7.2CC(=O)c1ccc(c(c1)OC)O

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InChI

InChI 1.03InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3

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InChIKey

InChI 1.03DFYRUELUNQRZTB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-hydroxy-3-methoxyphenyl)ethanone
OpenEye OEToolkits 1.7.21-(3-methoxy-4-oxidanyl-phenyl)ethanone

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PDB entries

Showing all 1 items

PDB-3tbc:
Small laccase from Streptomyces viridosporus T7A; alternate crystal form complexed with acetovanillone.

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