HP8

5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosine

Created:	2010-08-03
Last modified:	2020-06-05

Find Related PDB Entry
1 entries where HP8 is found as a standalone ligand

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	51
Chiral Atom Count	4
Bond Count	54
Aromatic Bond Count	16

2D diagram of HP8

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosine
Synonyms	5'-O-[N-(2,3-dihydroxybenzoyl)sulfamoyl] adenosine
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-(2,3-dihydroxyphenyl)carbonylsulfamate
Formula	C₁₇ H₁₈ N₆ O₉ S
Molecular Weight	482.425
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cccc(O)c1O)NS(=O)(=O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
SMILES	CACTVS	3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cccc(O)c4O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.7.0	c1cc(c(c(c1)O)O)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES	CACTVS	3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccc(O)c4O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(c(c(c1)O)O)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChI	InChI	1.03	InChI=1S/C17H18N6O9S/c18-14-10-15(20-5-19-14)23(6-21-10)17-13(27)12(26)9(32-17)4-31-33(29,30)22-16(28)7-2-1-3-8(24)11(7)25/h1-3,5-6,9,12-13,17,24-27H,4H2,(H,22,28)(H2,18,19,20)/t9-,12-,13-,17-/m1/s1
InChIKey	InChI	1.03	DDOFAAYVEMVKLG-DMEFTLKTSA-N

Related Resource References

Resource Name	Reference
PubChem	9549060
ChEMBL	CHEMBL1162041

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.