PRE

PREPHENIC ACID

Created: 1999-07-08
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count26
Chiral Atom Count0
Bond Count26
Aromatic Bond Count0
2D diagram of PRE
Toggle HydrogenToggle Labels

Chemical Component Summary

NamePREPHENIC ACID
Systematic Name (OpenEye OEToolkits)4-hydroxy-1-(3-hydroxy-2,3-dioxo-propyl)cyclohexa-2,5-diene-1-carboxylic acid
FormulaC10 H10 O6
Molecular Weight226.183
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(C(=O)O)CC1(C=CC(O)C=C1)C(=O)O
SMILESCACTVS3.341O[CH]1C=C[C](CC(=O)C(O)=O)(C=C1)C(O)=O
SMILESOpenEye OEToolkits1.5.0C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O
Canonical SMILESCACTVS3.341 O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+
InChIKeyInChI1.03 FPWMCUPFBRFMLH-XGAOUMNUSA-N

Drug Info: DrugBank

DrugBank IDDB08427 
NamePrephenic acid
Groups experimental
Synonyms
  • cis-prephenic acid
  • Prephenic acid
  • cis-1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid
  • (1s,4s)-prephenic acid
Categories
  • Acids, Carbocyclic
  • Cyclohexanes
  • Cycloparaffins
CAS number126-49-8

Drug Targets

NameTarget SequencePharmacological ActionActions
Chorismate mutase AroHMMIRGIRGATTVERDTEEEILQKTKQLLEKIIEENHTKPEDVVQMLLSAT...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682