TSA

8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID

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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count28
Chiral Atom Count4
Bond Count29
Aromatic Bond Count0
2D diagram of TSA
Toggle HydrogenToggle Labels

Chemical Component Summary

Name8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)(1S,3S,5R,6R)-6-hydroxy-4-oxabicyclo[3.3.1]non-7-ene-1,3-dicarboxylic acid
FormulaC10 H12 O6
Molecular Weight228.199
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2
SMILESCACTVS3.341O[CH]1C=C[C]2(C[CH]1O[CH](C2)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.5.0C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O
Canonical SMILESCACTVS3.341 O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O)O)C(=O)O)O
InChIInChI1.03 InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1
InChIKeyInChI1.03 KRZHNRULRHECRF-JQCUSGDOSA-N

Drug Info: DrugBank

DrugBank IDDB08648 
Name8-Hydroxy-2-oxa-bicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid
Groups experimental
Synonyms8-Hydroxy-2-oxa-bicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid

Drug Targets

NameTarget SequencePharmacological ActionActions
P-proteinMTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDID...unknown
Chorismate mutase AroHMMIRGIRGATTVERDTEEEILQKTKQLLEKIIEENHTKPEDVVQMLLSAT...unknown
Secreted chorismate mutaseMLTRPREIYLATAVSIGILLSLIAPLGPPLARADGTSQLAELVDAAAERL...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

Related Resource References

Resource NameReference
PubChem 445314
ChEMBL CHEMBL197577