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- ChemComp-SMN: (S)-MANDELIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: SMN
NameName: (S)-mandelic acid

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Chemical information

Composition
Formula: C8H8O3 / Number of atoms: 19 / Formula weight: 152.147 / Formal charge: 0
Others

1mdl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SMN / Model coordinates PDB-ID: 1MDL
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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 10.04O=C(O)C(O)c1ccccc1
CACTVS 3.341O[CH](C(O)=O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(C(=O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1

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InChIKey

InChI 1.03IWYDHOAUDWTVEP-ZETCQYMHSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

PDB-1mdl:
MANDELATE RACEMASE MUTANT K166R CO-CRYSTALLIZED WITH (R)-MANDELATE

PDB-3tte:
Crystal structure of enolase brado_4202 (target EFI-501651) from Bradyrhizobium complexed with magnesium and mandelic acid

PDB-4p56:
CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM BORDETELLA BRONCHISEPTICA, TARGET EFI-510038 (BB2442), WITH BOUND (R)-MANDELATE and (S)-MANDELATE

PDB-5zzr:
The crystal structure of Mandelate oxidase with (S)-mandelic acid

PDB-6a0v:
Mandelate oxidase mutant-Y128F with (S)-mandelic acid

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