PAJ

PANTOYL ADENYLATE

Created:	2002-11-07
Last modified:	2011-06-04

Find Related PDB Entry
3 entries where PAJ 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	56
Chiral Atom Count	6
Bond Count	58
Aromatic Bond Count	10

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	PANTOYL ADENYLATE
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2R)-2,4-dihydroxy-3,3-dimethyl-butanoate
Formula	C₁₆ H₂₄ N₅ O₁₀ P
Molecular Weight	477.363
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C(C)(C)CO
SMILES	CACTVS	3.341	CC(C)(CO)[CH](O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(CO)C(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O
Canonical SMILES	CACTVS	3.341	CC(C)(CO)[C@@H](O)C(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)(CO)[C@H](C(=O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O
InChI	InChI	1.03	InChI=1S/C16H24N5O10P/c1-16(2,4-22)11(25)15(26)31-32(27,28)29-3-7-9(23)10(24)14(30-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-25H,3-4H2,1-2H3,(H,27,28)(H2,17,18,19)/t7-,9-,10-,11+,14-/m1/s1
InChIKey	InChI	1.03	GDPVENOGSVMRJL-FSRKKXLISA-N

Drug Info: DrugBank

DrugBank ID	DB02694
Name	Pantoyl Adenylate
Groups	experimental
Synonyms	Pantoyl Adenylate

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Pantothenate synthetase	MTIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLAL...	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