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- ChemComp-MTA: 5'-DEOXY-5'-METHYLTHIOADENOSINE -

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Basic information

EntryDatabase: PDB chemical components / ID: MTA
NameName: 5'-deoxy-5'-methylthioadenosine

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Chemical information

Composition
Formula: C11H15N5O3S / Number of atoms: 35 / Formula weight: 297.334 / Formal charge: 0
Others

1cg6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MTA / Model coordinates PDB-ID: 1CG6
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / 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(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
CACTVS 3.341CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O

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SMILES CANONICAL

CACTVS 3.341CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

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InChI

InChI 1.03InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

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InChIKey

InChI 1.03WUUGFSXJNOTRMR-IOSLPCCCSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-S-methyl-5'-thioadenosine
OpenEye OEToolkits 1.5.0(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

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