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- ChemComp-HP8: 5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: HP8
NameName: 5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosine
Synonyms: 5'-O-[N-(2,3-dihydroxybenzoyl)sulfamoyl] adenosine

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Chemical information

Composition
Formula: C17H18N6O9S / Number of atoms: 51 / Formula weight: 482.425 / Formal charge: 0
Others

3o82

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HP8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O82
History
Create componentAug 3, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(c1cccc(O)c1O)NS(=O)(=O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cccc(O)c4O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)O)O)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccc(O)c4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)O)O)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03DDOFAAYVEMVKLG-DMEFTLKTSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(2,3-dihydroxybenzoyl)sulfamoyl]adenosine
OpenEye OEToolkits 1.7.0[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-(2,3-dihydroxyphenyl)carbonylsulfamate

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PDB entries

Showing all 1 items

PDB-3o82:
Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 5'-O-[N-(2,3-dihydroxybenzoyl)sulfamoyl] adenosine

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