ChemComp-52H: 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine

Basic information

• Entry: Database: PDB chemical components / ID: 52H
• Name: Name: 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine; Synonyms: 5'-O-(3,3-Dimethyl-2-hydroxybutyrylsulfamoyl) adenosine

Chemical information

Composition

Formula: C₁₆H₂₄N₆O₈S / Number of atoms: 55 / Formula weight: 460.462 / Formal charge: 0

Others

3cow

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 52H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3COW

History

Create component	Mar 31, 2008
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011
Modify synonyms	Mar 13, 2021

• External links: UniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C(C)(C)C
• CACTVS 3.341: CC(C)(C)[CH](O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
• OpenEye OEToolkits 1.5.0: CC(C)(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O

SMILES CANONICAL

• CACTVS 3.341: CC(C)(C)[C@@H](O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
• OpenEye OEToolkits 1.5.0: CC(C)(C)[C@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O

InChI

• InChI 1.03: InChI=1S/C16H24N6O8S/c1-16(2,3)11(25)14(26)21-31(27,28)29-4-7-9(23)10(24)15(30-7)22-6-20-8-12(17)18-5-19-13(8)22/h5-7,9-11,15,23-25H,4H2,1-3H3,(H,21,26)(H2,17,18,19)/t7-,9-,10-,11+,15-/m1/s1

InChIKey

• InChI 1.03: XLQHUZMFAIRQAT-YEFHITBRSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine
• OpenEye OEToolkits 1.5.0: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[(2R)-2-hydroxy-3,3-dimethyl-butanoyl]sulfamate

PDB entries

Showing all 1 items

PDB-3cow:
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution- in complex with sulphonamide inhibitor 2