Chemical Components in the PDB

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5AS : Summary

Code

5AS

One-letter code

X

Molecule name

5'-O-(N-ETHYL-SULFAMOYL)ADENOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-(ethylsulfamoyl)adenosine
OpenEye OEToolkits 1.5.0 [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-ethylsulfamate

Formula

C12 H18 N6 O6 S

Formal charge

0

Molecular weight

374.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)NCC
SMILES CACTVS 3.341 CCN[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.5.0 CCNS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILES CACTVS 3.341 CCN[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.5.0 CCNS(=O)(=O)OC[C@@H]1[C@H]([C@H](C(O1)n2cnc3c2ncnc3N)O)O

IUPAC InChI

InChI=1S/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1

IUPAC InChI key

ONCSLXAPOGUODU-WOUKDFQISA-N
5AS

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-01-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned