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- ChemComp-FA1: 2,3 -ANHYDRO-QUINIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: FA1
NameName: 2,3 -anhydro-quinic acid

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Chemical information

Composition
Formula: C7H10O5 / Number of atoms: 22 / Formula weight: 174.151 / Formal charge: 0
Others

1gu1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FA1 / Model coordinates PDB-ID: 1GU1
History
Create componentJan 22, 2002
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 10.04O=C(O)C1(O)C=CC(O)C(O)C1
CACTVS 3.341O[CH]1C[C](O)(C=C[CH]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1C(C(C=CC1(C(=O)O)O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1

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InChIKey

InChI 1.03VTEDVYGIJPLVFF-XAHCXIQSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,4R,5R)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
OpenEye OEToolkits 1.5.0(1R,4R,5R)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

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PDB entries

Showing all 4 items

PDB-1gu1:
Crystal structure of type II dehydroquinase from Streptomyces coelicolor complexed with 2,3-anhydro-quinic acid

PDB-1h0r:
Type II Dehydroquinase from Mycobacterium tuberculosis complexed with 2,3-anhydro-quinic acid

PDB-2c57:
H.pylori type II dehydroquinase in complex with FA1

PDB-3n7a:
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 2

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