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- ChemComp-OVE: 2'-O-(sulfidophosphinato)adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: OVE
NameName: 2'-O-(sulfidophosphinato)adenosine / Synonyms: ADENOSINE-2'-MONOPHOSPHOROTHIOATE

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Chemical information

Composition
Formula: C10H14N5O6PS / Number of atoms: 37 / Formula weight: 363.287 / Formal charge: 0
Others

2yoz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OVE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YOZ
History
Create componentOct 29, 2012
Modify atom idNov 12, 2012
Initial releaseJul 10, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 12.01[O-]P([S-])(=O)OC3C(O)C(OC3n2cnc1c(ncnc12)N)CO
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(S)=O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)OP(=O)(O)S)N

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(S)=O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)S)N

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InChI

InChI 1.03InChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(21-22(18,19)23)6(17)4(1-16)20-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/p-2/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03KWODASVFOLWUKA-KQYNXXCUSA-L

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SYSTEMATIC NAME

ACDLabs 12.012'-O-(sulfidophosphinato)adenosine
OpenEye OEToolkits 1.7.6[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphinic acid

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PDB entries

Showing all 4 items

PDB-2yoz:
Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, crystallized with 2'-AMPS

PDB-2yp0:
Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, crystallized with 2'-AMPS

PDB-3zbs:
Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutation V321A, crystallized with 2'-AMPS

PDB-3zbz:
Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutation V321A, crystallized with 2'-AMPS

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