PPS

3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE

Created:	1999-07-08
Last modified:	2011-06-04

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11 entries where PPS is found as a standalone ligand1 entries where PPS is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	5
Bond Count	48
Aromatic Bond Count	10

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Chemical Component Summary
Name	3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl sulfo hydrogen phosphate
Formula	C₁₀ H₁₅ N₅ O₁₃ P₂ S
Molecular Weight	507.264
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[S](O)(=O)=O)[CH](O[P](O)(O)=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)OP(=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[P](O)(O)=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)OP(=O)(O)O)O)N
InChI	InChI	1.03	InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1
InChIKey	InChI	1.03	GACDQMDRPRGCTN-KQYNXXCUSA-N

Drug Info: DrugBank

DrugBank ID	DB02902
Name	3'-phospho-5'-adenylyl sulfate
Groups	experimental
Description	3'-phospho-5'-adenylyl sulfate is a key intermediate in the formation by living cells of sulfate esters of phenols, alcohols, steroids, sulfated polysaccharides, and simple esters, such as choline sulfate. It is formed from sulfate ion and ATP in a two-step process. This compound also is an important step in the process of sulfur fixation in plants and microorganisms.
Synonyms	3'-phosphoadenylyl sulfate PAPS 3'-phospho-5'-adenylyl sulfate 3'-phosphoadenosine 5'-phosphosulfate
CAS number	482-67-7

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Estrogen sulfotransferase	MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGT...	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