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- ChemComp-9F5: (2~{S})-2-oxidanyl-2-(3-phenoxyphenyl)ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 9F5
NameName: (2~{S})-2-oxidanyl-2-(3-phenoxyphenyl)ethanoic acid / Synonyms: 3-Phenoxymandelic acid

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Chemical information

Composition
Formula: C14H12O4 / Number of atoms: 30 / Formula weight: 244.243 / Formal charge: 0
Others

5o0d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9F5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O0D
History
Create componentMay 16, 2017
Initial releaseJun 28, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385O[CH](C(O)=O)c1cccc(Oc2ccccc2)c1
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2cccc(c2)C(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H](C(O)=O)c1cccc(Oc2ccccc2)c1
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2cccc(c2)[C@@H](C(=O)O)O

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InChI

InChI 1.03InChI=1S/C14H12O4/c15-13(14(16)17)10-5-4-8-12(9-10)18-11-6-2-1-3-7-11/h1-9,13,15H,(H,16,17)/t13-/m0/s1

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InChIKey

InChI 1.03FPUCYPXKIFVDSD-ZDUSSCGKSA-N

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PDB entries

Showing all 1 items

PDB-5o0d:
Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-Phenoxymandelic acid (Fragment 4)

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