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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

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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 / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / HMDB / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 10.04N#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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