A5A

'5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE

Created:	2003-01-08
Last modified:	2011-06-04

Find Related PDB Entry
15 entries where A5A 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	47
Chiral Atom Count	5
Bond Count	49
Aromatic Bond Count	10

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	'5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate
Formula	C₁₃ H₁₉ N₇ O₇ S
Molecular Weight	417.398
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C
SMILES	CACTVS	3.341	C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
Canonical SMILES	CACTVS	3.341	C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
InChI	InChI	1.03	InChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
InChIKey	InChI	1.03	CWWYMWDIYBJVLP-YTMOPEAISA-N

Drug Info: DrugBank

DrugBank ID	DB03376
Name	5'-O-(N-(Alanyl)sulfamoyl)adenosine
Groups	experimental
Synonyms	5'-O-(N-(Alanyl)sulfamoyl)adenosine Ala-SA AlaSA
Categories	Amino Acids Amino Acids, Peptides, and Proteins Heterocyclic Compounds, Fused-Ring Nucleic Acids, Nucleotides, and Nucleosides Nucleosides Purine Nucleosides Purines Ribonucleosides
CAS number	112921-04-7

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Bifunctional glutamate/proline--tRNA ligase	MATLSLTVNSGDPPLGALLAVEHVKDDVSISVEEGKENILHVSENVIFTD...	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