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- ChemComp-CNH: 2-HYDROXY-2-METHYLPROPANENITRILE -

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Basic information

EntryDatabase: PDB chemical components / ID: CNH
NameName: 2-hydroxy-2-methylpropanenitrile / Synonyms: ACETONE CYANOHYDRIN
WikipediaWikipedia - Acetone cyanohydrin: Acetone cyanohydrin (ACH) is an organic compound used in the production of methyl methacrylate, the monomer of the transparent plastic polymethyl methacrylate (PMMA), also known as acrylic. It liberates hydrogen cyanide easily, so it is used as a source of such...

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Chemical information

Composition
Formula: C4H7NO / Number of atoms: 13 / Formula weight: 85.104 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: CNH
History
Create componentSep 20, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / HMDB / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / 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 10.04N#CC(O)(C)C
CACTVS 3.341CC(C)(O)C#N
OpenEye OEToolkits 1.5.0CC(C)(C#N)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(O)C#N
OpenEye OEToolkits 1.5.0CC(C)(C#N)O

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InChI

InChI 1.03InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3

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InChIKey

InChI 1.03MWFMGBPGAXYFAR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-hydroxy-2-methylpropanenitrile
OpenEye OEToolkits 1.5.02-hydroxy-2-methyl-propanenitrile

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PDB entries

Showing all 5 items

PDB-1e8d:
MECHANISTIC ASPECTS OF CYANOGENESIS FROM ACTIVE SITE MUTANT SER80ALA OF HYDROXYNITRILE LYASE FROM MANIHOT ESCULENTA IN COMPLEX WITH ACETONE CYANOHYDRIN

PDB-1sc9:
Hydroxynitrile Lyase from Hevea brasiliensis in complex with the natural substrate acetone cyanohydrin

PDB-1scq:
K236L mutant of hydroxynitrile lyase from Hevea brasiliensis in complex with acetonecyanohydrin

PDB-7vb5:
Crystal structure of hydroxynitrile lyase from Linum usitatissimum complexed with acetone cyanohydrin

PDB-7ycf:
HYDROXYNITRILE LYASE FROM THE MILLIPEDE, Oxidus gracilis IN ACETONITRILE

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