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- ChemComp-1H1: ethyl (3R)-4-cyano-3-hydroxybutanoate -

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Basic information

EntryDatabase: PDB chemical components / ID: 1H1
NameName: ethyl (3R)-4-cyano-3-hydroxybutanoate

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Chemical information

Composition
Formula: C7H11NO3 / Number of atoms: 22 / Formula weight: 157.167 / Formal charge: 0
Others

4ixt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1H1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IXT
History
Create componentFeb 1, 2013
Initial releaseFeb 15, 2013
External linksUniChem / ChemSpider / ChemicalBook / CompTox / 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(OCC)CC(O)CC#N
CACTVS 3.370CCOC(=O)C[CH](O)CC#N
OpenEye OEToolkits 1.7.6CCOC(=O)CC(CC#N)O

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SMILES CANONICAL

CACTVS 3.370CCOC(=O)C[C@H](O)CC#N
OpenEye OEToolkits 1.7.6CCOC(=O)C[C@@H](CC#N)O

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InChI

InChI 1.03InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1

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InChIKey

InChI 1.03LOQFROBMBSKWQY-ZCFIWIBFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl (3R)-4-cyano-3-hydroxybutanoate
OpenEye OEToolkits 1.7.6ethyl (3R)-4-cyano-3-oxidanyl-butanoate

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PDB entries

Showing all 1 items

PDB-4ixt:
Structure of a 37-fold mutant of halohydrin dehalogenase (HheC) bound to ethyl (R)-4-cyano-3-hydroxybutyrate

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