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- ChemComp-4Y8: 1-hydroxypropan-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 4Y8
NameName: 1-hydroxypropan-2-one

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Chemical information

Composition
Formula: C3H6O2 / Number of atoms: 11 / Formula weight: 74.079 / Formal charge: 0
Others

4ygw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4Y8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YGW
History
Create componentMar 5, 2015
Initial releaseJul 1, 2015
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / HMDB / PubChem / SureChEMBL / 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(C)CO
CACTVS 3.385CC(=O)CO
OpenEye OEToolkits 1.9.2CC(=O)CO

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SMILES CANONICAL

CACTVS 3.385CC(=O)CO
OpenEye OEToolkits 1.9.2CC(=O)CO

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InChI

InChI 1.03InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

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InChIKey

InChI 1.03XLSMFKSTNGKWQX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-hydroxypropan-2-one
OpenEye OEToolkits 1.9.21-oxidanylpropan-2-one

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PDB entries

Showing all 6 items

PDB-4ygw:
RNase S in complex with stabilized S peptide

PDB-5zol:
Crystal structure of a three sites mutantion of FSAA complexed with HA and product

PDB-7o4w:
Crystal structure of diphtheria toxin mutant CRM197 with a disulphide bond replaced by a Cys-Acetone-Cys bridge

PDB-9cga:
Human DJ-1, 3 sec mixing with methylglyoxal, pink beam time-resolved serial crystallography, CrystFEL processed

PDB-9cgb:
Human DJ-1, 5 sec mixing with methylglyoxal, pink beam time-resolved serial crystallography, CrystFEL processed

PDB-9cgf:
Human DJ-1, 20 sec mixing with methylglyoxal, pink beam time-resolved serial crystallography, CrystFEL processed

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