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- ChemComp-FA3: 2-ANHYDRO-3-FLUORO-QUINIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: FA3
NameName: 2-anhydro-3-fluoro-quinic acid

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Chemical information

Composition
Formula: C7H9FO5 / Number of atoms: 22 / Formula weight: 192.142 / Formal charge: 0
Others

1v1j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FA3 / Model coordinates PDB-ID: 1V1J
History
Create componentApr 16, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04FC1=CC(O)(C(=O)O)CC(O)C1O
CACTVS 3.341O[CH]1C[C](O)(C=C(F)[CH]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1C(C(C(=CC1(C(=O)O)O)F)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1C[C@@](O)(C=C(F)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)F)O)O

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InChI

InChI 1.03InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1

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InChIKey

InChI 1.03DGZQZSSRYAJDAX-XAHCXIQSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,4S,5R)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
OpenEye OEToolkits 1.5.0(1R,4S,5R)-3-fluoro-1,4,5-trihydroxy-cyclohex-2-ene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1v1j:
Crystal structure of type II Dehydroquintae Dehydratase from Streptomyces coelicolor in complex with 3-fluoro

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