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MetaCyc Compound: 1843U89

Synonyms: folate analog 1843u89

Chemical Formula: C27H22N4O6

Molecular Weight: 498.49 Daltons

Monoisotopic Molecular Weight: 500.1695845238 Daltons

SMILES: CC5(NC4(C=CC3(=C(C=C(CNC2(C=C1(C(C(=O)N(C(C([O-])=O)CCC(=O)[O-])C1)=CC=2)))C=C3)C=4C(=O)N=5)))

InChI: InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/p-2/t22-/m0/s1

InChIKey: InChIKey=BRVFNEZMTRVUGW-QFIPXVFZSA-L

Unification Links: ChEBI:380832 , KEGG:C11374 , PubChem:46926167

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 90.81842 Inferred by computational analysis [Latendresse13]

Enzymes inhibited by 1843U89, sorted by the type of inhibition, are:

Inhibitor (Mechanism unknown) of: dTMP synthase [Hunter08]

Credits:
Created 23-Jul-2010 by Fulcher CA , SRI International


References

Hunter08: Hunter JH, Gujjar R, Pang CK, Rathod PK (2008). "Kinetics and ligand-binding preferences of Mycobacterium tuberculosis thymidylate synthases, ThyA and ThyX." PLoS One 3(5);e2237. PMID: 18493582

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


Report Errors or Provide Feedback
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 18.5 on Tue Jan 27, 2015, biocyc14.