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- ChemComp-MNN: (S)-MANDELIC ACID NITRILE -

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Basic information

EntryDatabase: PDB chemical components / ID: MNN
NameName: (S)-mandelic acid nitrile / Synonyms: (S)-HYDROXY(PHENYL)ACETONITRILE

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Chemical information

Composition
Formula: C8H7NO / Number of atoms: 17 / Formula weight: 133.147 / Formal charge: 0
Others

1yb6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MNN / Model coordinates PDB-ID: 1YB6
History
Create componentJan 19, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04N#CC(O)c1ccccc1
CACTVS 3.341O[CH](C#N)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(C#N)O

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SMILES CANONICAL

CACTVS 3.341O[C@H](C#N)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H](C#N)O

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InChI

InChI 1.03InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1

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InChIKey

InChI 1.03NNICRUQPODTGRU-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-hydroxy(phenyl)ethanenitrile
OpenEye OEToolkits 1.5.0(2S)-2-hydroxy-2-phenyl-ethanenitrile

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PDB entries

Showing all 3 items

PDB-1yb6:
Hydroxynitrile lyase from hevea brasiliensis in complex with mandelonitrile

PDB-6coe:
AtHNL enantioselectivity mutant At-A9-H7 Apo Y13C,Y121L,P126F,L128W,C131T,F179L,A209I with benzaldehyde, MANDELIC ACID NITRILE

PDB-6coi:
AtHNL enantioselectivity mutant At-A9-H7 Apo, Y13C,Y121L,P126F,L128W,C131T,A209I with CYANIDE, benzaldehyde, MANDELIC ACID NITRILE

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