ADX

ADENOSINE-5'-PHOSPHOSULFATE

Created:	2000-11-27
Last modified:	2011-06-04

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26 entries where ADX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	5
Bond Count	43
Aromatic Bond Count	10

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Chemical Component Summary
Name	ADENOSINE-5'-PHOSPHOSULFATE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl sulfo hydrogen phosphate
Formula	C₁₀ H₁₄ N₅ O₁₀ P S
Molecular Weight	427.284
Type	RNA LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[S](O)(=O)=O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)O)N
Canonical SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[S](O)(=O)=O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OS(=O)(=O)O)O)O)N
InChI	InChI	1.03	InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKey	InChI	1.03	IRLPACMLTUPBCL-KQYNXXCUSA-N

Drug Info: DrugBank

DrugBank ID	DB03708
Name	Adenosine 5'-phosphosulfate
Groups	experimental investigational
Description	5'-Adenylic acid, monoanhydride with sulfuric acid. The initial compound formed by the action of ATP sulfurylase on sulfate ions after sulfate uptake. Synonyms: adenosine sulfatophosphate; APS.
Synonyms	Adenosine 5'-phosphosulfate adenosine phosphosulfate Adenosine-5'-phosphosulfate Adenylylsulfate APS 5'-adenylyl sulfate
Categories	Adenine Nucleotides Heterocyclic Compounds, Fused-Ring Nucleic Acids, Nucleotides, and Nucleosides Nucleotides Purine Nucleotides Purines Ribonucleotides
CAS number	485-84-7

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1	MEIPGSLCKKVKLSNNAQNWGMQRATNVTYQAHHVSRNKRGQVVGTRGGF...	unknown
ATP sulfurylase (Sulfate adenylyltransferase)	MVETLPALEIGEDERLDLENLATGAFFPVKGFMTREEALSVAHEMRLPTG...	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