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- ChemComp-DHK: 3-DEHYDROSHIKIMATE -

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Basic information

EntryDatabase: PDB chemical components / ID: DHK
NameName: 3-dehydroshikimate

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Chemical information

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

1gtz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DHK / Model coordinates PDB-ID: 1GTZ
History
Create componentJan 22, 2002
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)C1C=C(O)C(O)C(O)C1
CACTVS 3.341O[CH]1C[CH](C=C(O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1C(C=C(C(C1O)O)O)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,3,5-6,8-10H,2H2,(H,11,12)/t3-,5-,6-/m1/s1

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InChIKey

InChI 1.03YVYKOQWMJZXRRM-UYFOZJQFSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 6 items

PDB-1gtz:
Structure of STREPTOMYCES COELICOLOR TYPE II DEHYDROQUINASE R23A MUTANT IN COMPLEX WITH DEHYDROSHIKIMATE

PDB-1sfj:
2.4A Crystal structure of Staphylococcus aureus type I 3-dehydroquinase, with 3-dehydroquinate bound

PDB-1we2:
Crystal structure of shikimate kinase from mycobacterium tuberculosis in complex with MGADP and shikimic acid

PDB-2o7q:
Crystal Structure of the A. thaliana DHQ-dehydroshikimate-SDH-shikimate-NADP(H)

PDB-2o7s:
Crystal Structure of the A. thaliana DHQ-dehydroshikimate-SDH-shikimate-NADP(H)

PDB-3phj:
Shikimate 5-Dehydrogenase (aroE) from Helicobacter pylori in complex with 3-Dehydroshikimate

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