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- ChemComp-APG: ATROLACTIC ACID (2-PHENYL-LACTIC ACID) -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: APG
NameName: atrolactic acid (2-phenyl-lactic acid)

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Chemical information

Composition
Formula: C9H10O3 / Number of atoms: 22 / Formula weight: 166.174 / Formal charge: 0
Others

1mns

SAA

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: APG / Model coordinates PDB-ID: 1MNS / Replaces: SAA
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / 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 10.04O=C(O)C(O)(c1ccccc1)C
CACTVS 3.341C[C](O)(C(O)=O)c1ccccc1
OpenEye OEToolkits 1.5.0CC(c1ccccc1)(C(=O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1

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InChIKey

InChI 1.03NWCHELUCVWSRRS-VIFPVBQESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

PDB-1dtn:
MANDELATE RACEMASE MUTANT D270N CO-CRYSTALLIZED WITH (S)-ATROLACTATE

PDB-1mdr:
THE ROLE OF LYSINE 166 IN THE MECHANISM OF MANDELATE RACEMASE FROM PSEUDOMONAS PUTIDA: MECHANISTIC AND CRYSTALLOGRAPHIC EVIDENCE FOR STEREOSPECIFIC ALKYLATION BY (R)-ALPHA-PHENYLGLYCIDATE

PDB-1mns:
ON THE ROLE OF LYSINE 166 IN THE MECHANISM OF MANDELATE RACEMASE FROM PSEUDOMONAS PUTIDA: MECHANISTIC AND CRYSTALLOGRAPHIC EVIDENCE FOR STEREOSPECIFIC ALKYLATION BY (R)-ALPHA-PHENYLGLYCIDATE

PDB-1mra:
MANDELATE RACEMASE MUTANT D270N CO-CRYSTALLIZED WITH (S)-ATROLACTATE

PDB-5rut:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161958

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