Covpdb









Ligand
Ligand Name:   3-dehydroquinate
Ligand Type:   non-polymer
Ligand ID:   COVPDB696 PubChem:   439351
Synonym(s):  
  •   3-dehydroquinic acid
  • 5-dehydroquinic acid
  • 5-dehydroquinate
  • 10534-44-8
  • 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid
  • (1r,3r,4s)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
  • cyclohexan-1,4,5-triol-3-one-1-carboxylic acid
  • schembl162709
  • chebi:17947
  • zinc4095505
  • db03868
  • c00944
  • q38224
  • (1r,3r,4s)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylic acid
  • rel-(1r,3r,4s)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylic acid
show 14 synonym(s)
DrugBank:   DB03868 ChEMBL:   CHEMBL1232338
Canonical SMILES:   O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O
Standard InChI:   InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1
Molecular Formula:   C7H10O6 Mol. Weight:   190.04774 logP:   -2.1132
HBD:   4 HBA:   5
#Rotatable Bonds:   1 TPSA:   115.06

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
3-dehydroquinate dehydratase P24670 (AROD_SALTI) Salmonella typhi 1QFE DHS
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3-dehydroquinate dehydratase P24670 (AROD_SALTI) Salmonella typhi 4UIO VAU
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Bifunctional 3-dehydroquinate dehydratase/shikimate dehydrogenase, chloroplastic Q9SQT8 (DHQSD_ARATH) Arabidopsis thaliana (Mouse-ear cress) 2O7S DHK
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3-dehydroquinate dehydratase Q186A6 (AROD_CLOD6) Clostridioides difficile (strain 630) (Peptoclostridium difficile) 3JS3 DHS
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Bifunctional 3-dehydroquinate dehydratase/shikimate dehydrogenase, chloroplastic Q9SQT8 (DHQSD_ARATH) Arabidopsis thaliana (Mouse-ear cress) 2O7Q DHK
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3-dehydroquinate dehydratase Q6GII7 (AROD_STAAR) Staphylococcus aureus (strain MRSA252) 1SFJ DHK
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