Chemical Components in the PDB

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KUX : Summary

Code

KUX

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-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

Formula

C18 H17 N7 O8 S

Formal charge

0

Molecular weight

491.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1ccc(c(O)c1)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4ccc(cc4O)C#N)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C#N)O)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4ccc(cc4O)C#N)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C#N)O)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

IUPAC InChI

InChI=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

IUPAC InChI key

WCJMOPOQHFMEGK-XWXWGSFUSA-N
KUX

wwPDB Information

Atom count

51 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-16

Last modified at

2022-05-13

Status

Released

Obsoleted

Not Assigned