FQP

4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYROPHOSPHATE

Created:	2000-11-10
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where FQP is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	1
Bond Count	29
Aromatic Bond Count	6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYROPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate
Formula	C₆ H₈ F₃ N₃ O₇ P₂
Molecular Weight	353.086
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1nc(N)c(cn1)COP(=O)(O)OP(=O)(O)O
SMILES	CACTVS	3.341	Nc1nc(ncc1CO[P](O)(=O)O[P](O)(O)=O)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	c1c(c(nc(n1)C(F)(F)F)N)COP(=O)(O)OP(=O)(O)O
Canonical SMILES	CACTVS	3.341	Nc1nc(ncc1CO[P@@](O)(=O)O[P](O)(O)=O)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1c(c(nc(n1)C(F)(F)F)N)CO[P@](=O)(O)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)
InChIKey	InChI	1.03	UKNJCTHTCAKKNG-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07782
Name	4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYROPHOSPHATE
Groups	experimental
Synonyms	4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYROPHOSPHATE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Thiamine-phosphate synthase	MTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQFREKGG...	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