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- ChemComp-KUX: 5'-O-[(4-cyano-2-hydroxybenzoyl)sulfamoyl]adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: KUX
NameName: 5'-O-[(4-cyano-2-hydroxybenzoyl)sulfamoyl]adenosine

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Chemical information

Composition
Formula: C18H17N7O8S / Number of atoms: 51 / Formula weight: 491.435 / Formal charge: 0
Others

7tz4

Type: non-polymer / PDB classification: HETAIN / Three letter code: KUX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TZ4
History
Create componentFeb 16, 2022
Initial releaseMay 18, 2022
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 12.01N#Cc1ccc(c(O)c1)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4ccc(cc4O)C#N)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C#N)O)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4ccc(cc4O)C#N)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C#N)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/C18H17N7O8S/c19-4-8-1-2-9(10(26)3-8)17(29)24-34(30,31)32-5-11-13(27)14(28)18(33-11)25-7-23-12-15(20)21-6-22-16(12)25/h1-3,6-7,11,13-14,18,26-28H,5H2,(H,24,29)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1

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InChIKey

InChI 1.03WCJMOPOQHFMEGK-XWXWGSFUSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(4-cyano-2-hydroxybenzoyl)sulfamoyl]adenosine
OpenEye OEToolkits 2.0.7[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(4-cyano-2-oxidanyl-phenyl)carbonylsulfamate

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PDB entries

Showing all 1 items

PDB-7tz4:
Salicylate Adenylate PchD from Pseudomonas aeruginosa containing 4-cyanosalicyl-AMS

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