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- ChemComp-MTP: 2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHYDRO-FURAN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: MTP
NameName: 2-hydroxymethyl-5-(6-methylsulfanyl-purin-9-yl)-tetrahydro-furan-3,4-diol
Synonyms: 9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE

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Chemical information

Composition
Formula: C11H14N4O4S / Number of atoms: 34 / Formula weight: 298.318 / Formal charge: 0
Others

1pr4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MTP / Model coordinates PDB-ID: 1PR4
History
Create componentJun 23, 2003
Modify descriptorJun 4, 2011
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 10.04n2c1c(ncnc1SC)n(c2)C3OC(C(O)C3O)CO
CACTVS 3.341CSc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0CSc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O

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SMILES CANONICAL

CACTVS 3.341CSc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0CSc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

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InChI

InChI 1.03InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1

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InChIKey

InChI 1.03ZDRFDHHANOYUTE-IOSLPCCCSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(methylsulfanyl)-9-beta-D-ribofuranosyl-9H-purine
OpenEye OEToolkits 1.5.0(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol

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PDB entries

Showing all 4 items

PDB-1pr4:
Escherichia coli Purine Nucleoside Phosphorylase Complexed with 9-beta-D-ribofuranosyl-6-methylthiopurine and Phosphate/Sulfate

PDB-2aa0:
Crystal structure of T. gondii adenosine kinase complexed with 6-methylmercaptopurine riboside

PDB-2ab8:
Crystal structure of T. gondii adenosine kinase complexed with 6-methylmercaptopurine riboside and AMP-PCP

PDB-6c9p:
Mycobacterium tuberculosis adenosine kinase bound to 6-methylmercaptopurine riboside

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