Chemical Components in the PDB

pdbe.org/chem
spacer

8X1 : Summary

Code

8X1

One-letter code

X

Molecule name

5'-O-{[(2S)-azetidine-2-carbonyl]sulfamoyl}adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-{[(2S)-azetidine-2-carbonyl]sulfamoyl}adenosine
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-azetidin-2-yl]carbonylsulfamate

Formula

C14 H19 N7 O7 S

Formal charge

0

Molecular weight

429.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NC(C1CCN1)=O)OCC2C(C(O)C(O2)n3cnc4c3ncnc4N)O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)[CH]4CCN4)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C4CCN4)O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)[C@@H]4CCN4)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@@H]4CCN4)O)O)N

IUPAC InChI

InChI=1S/C14H19N7O7S/c15-11-8-12(18-4-17-11)21(5-19-8)14-10(23)9(22)7(28-14)3-27-29(25,26)20-13(24)6-1-2-16-6/h4-7,9-10,14,16,22-23H,1-3H2,(H,20,24)(H2,15,17,18)/t6-,7+,9+,10+,14+/m0/s1

IUPAC InChI key

DQFRXHHGQUUTOL-XLZJSAHRSA-N
8X1

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-15

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned