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- ChemComp-SRA: ADENOSINE -5'-THIO-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: SRA
NameName: adenosine -5'-thio-monophosphate

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Chemical information

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

1d0t

A

Type: RNA LINKING / PDB classification: ATOMN / One letter code: A / Three letter code: SRA / Model coordinates PDB-ID: 1D0T / Parent comp.: A
History
Create componentSep 15, 1999
Modify descriptorJun 4, 2011
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 10.04S=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=S)(O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=S)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)O)O)O)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(17)6(16)4(21-10)1-20-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03UBCPYVAQZGCDJO-KQYNXXCUSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-thiophosphonoadenosine
OpenEye OEToolkits 1.5.0(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol

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PDB entries

Showing all 3 items

PDB-3ocz:
Structure of Recombinant Haemophilus influenzae e(P4) Acid Phosphatase Complexed with the inhibitor adenosine 5-O-thiomonophosphate

PDB-4fyk:
Crystal structure of rcl with 5'-phiosphorothioate-adenosine

PDB-6weu:
Crystal structures of human E-NPP 1: bound to adenosine-5'-thio-monophosphate

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