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- ChemComp-DSJ: 1-(4-amino-2-hydroxyphenyl)ethan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: DSJ
NameName: 1-(4-amino-2-hydroxyphenyl)ethan-1-one

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Chemical information

Composition
Formula: C8H9NO2 / Number of atoms: 20 / Formula weight: 151.163 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DSJ / Ideal coordinates details: Corina
History
Create componentNov 2, 2017
Initial releaseOct 10, 2018
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 12.01c1(O)cc(ccc1C(=O)C)N
CACTVS 3.385CC(=O)c1ccc(N)cc1O
OpenEye OEToolkits 1.7.6CC(=O)c1ccc(cc1O)N

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1ccc(N)cc1O
OpenEye OEToolkits 1.7.6CC(=O)c1ccc(cc1O)N

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InChI

InChI 1.03InChI=1S/C8H9NO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,9H2,1H3

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InChIKey

InChI 1.03QQZFVONVJPXCSQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-amino-2-hydroxyphenyl)ethan-1-one
OpenEye OEToolkits 1.7.61-(4-azanyl-2-oxidanyl-phenyl)ethanone

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PDB entries

Showing all 3 items

PDB-5qet:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000017a

PDB-5qt1:
PanDDA analysis group deposition -- Partial occupancy interpretation of PanDDA event map: SETDB1 in complex with FMOMB000017a

PDB-6bif:
Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 1-(4-amino-2-hydroxyphenyl)ethan-1-one

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