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- ChemComp-ADS: ADENOSINE-5'-(DITHIO)PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: ADS
NameName: adenosine-5'-(dithio)phosphate

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Chemical information

Composition
Formula: C10H14N5O5PS2 / Number of atoms: 37 / Formula weight: 379.352 / Formal charge: 0
Others

1ak0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ADS / Model coordinates PDB-ID: 1AK0
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](S)(S)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O3)COP(=O)(S)S)O)O)N

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03RPDDEEQJNPPYRG-CPTYKQRNSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(dithiophosphono)]adenosine
OpenEye OEToolkits 1.5.0(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-(bis-sulfanylphosphoryloxymethyl)oxolane-3,4-diol

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PDB entries

Showing all 1 items

PDB-1ak0:
P1 NUCLEASE IN COMPLEX WITH A SUBSTRATE ANALOG

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