Chemical Components in the PDB

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A4D : Summary

Code

A4D

One-letter code

X

Molecule name

5'-thioadenosine

Systematic names

ProgramVersionName
ACDLabs 11.02 5'-thioadenosine
OpenEye OEToolkits 1.6.1 (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol

Formula

C10 H13 N5 O3 S

Formal charge

0

Molecular weight

283.307 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS)N
SMILES CACTVS 3.352 Nc1ncnc2n(cnc12)[CH]3O[CH](CS)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CS)O)O)N
Canonical SMILES CACTVS 3.352 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CS)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CS)O)O)N

IUPAC InChI

InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

HLJHWWUZHBUUAC-KQYNXXCUSA-N
A4D

wwPDB Information

Atom count

32 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned