MetaCyc Compound: 2,3-dihydroxybenzohydroxamoyl adenylate

Chemical Formula: C17H18N6O10P

Molecular Weight: 497.34 Daltons

Monoisotopic Molecular Weight: 498.0900273721 Daltons

2,3-dihydroxybenzohydroxamoyl adenylate compound structure

SMILES: C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP([O-])(=O)ONC(C4(=CC=CC(O)=C(O)4))=O

InChI: InChI=1S/C17H19N6O10P/c18-14-10-15(20-5-19-14)23(6-21-10)17-13(27)12(26)9(32-17)4-31-34(29,30)33-22-16(28)7-2-1-3-8(24)11(7)25/h1-3,5-6,9,12-13,17,24-27H,4H2,(H,22,28)(H,29,30)(H2,18,19,20)/p-1/t9-,12-,13-,17-/m1/s1


Unification Links: PubChem:46173473

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -199.65088Inferred by computational analysis [Latendresse13]

Enzymes inhibited by 2,3-dihydroxybenzohydroxamoyl adenylate, sorted by the type of inhibition, are:

Inhibitor (Competitive) of: 2,3-dihydroxybenzoate-AMP ligase [Callahan06], 2,3-dihydroxybenzoate-adenylate:[EntB] 2,3-dihydroxybenzoate transferase [Callahan06]


Callahan06: Callahan BP, Lomino JV, Wolfenden R (2006). "Nanomolar inhibition of the enterobactin biosynthesis enzyme, EntE: synthesis, substituent effects, and additivity." Bioorg Med Chem Lett 16(14);3802-5. PMID: 16678412

Latendresse13: Latendresse M. (2013). "Computing Gibbs Free Energy of Compounds and Reactions in MetaCyc."

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Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
Page generated by SRI International Pathway Tools version 19.5 on Tue Nov 24, 2015, BIOCYC14A.