Chemical Components in the PDB

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Code

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One-letter code

X

Molecule name

ADENOSINE-5'-(DITHIO)PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-[(dithiophosphono)]adenosine
OpenEye OEToolkits 1.5.0 (2R,4S,5R)-2-(6-aminopurin-9-yl)-5-(bis-sulfanylphosphoryloxymethyl)oxolane-3,4-diol

Formula

C10 H14 N5 O5 P S2

Formal charge

0

Molecular weight

379.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(S)(S)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](S)(S)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(S)S)O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](S)(S)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O3)COP(=O)(S)S)O)O)N

IUPAC InChI

InChI=1S/C10H14N5O5PS2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(20-10)1-19-21(18,22)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,22,23)/t4-,6-,7?,10-/m1/s1

IUPAC InChI key

RPDDEEQJNPPYRG-CPTYKQRNSA-N
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wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned