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- ChemComp-MTH: 2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFANYLMETHYL-T... -

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Basic information

EntryDatabase: PDB chemical components / ID: MTH
NameName: 2-(4-amino-pyrrolo[2,3-D]pyrimidin-7-yl)-5-methylsulfanylmethyl-tetrahydro-furan-3,4-diol
Synonyms: 5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN

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Chemical information

Composition
Formula: C12H16N4O3S / Number of atoms: 36 / Formula weight: 296.345 / Formal charge: 0
Others

1nc1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MTH / Model coordinates PDB-ID: 1NC1
History
Create componentDec 12, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / 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 10.04S(C)CC3OC(n2ccc1c(ncnc12)N)C(O)C3O
CACTVS 3.341CSC[CH]1O[CH]([CH](O)[CH]1O)n2ccc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSCC1C(C(C(O1)n2ccc3c2ncnc3N)O)O

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SMILES CANONICAL

CACTVS 3.341CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc3c2ncnc3N)O)O

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InChI

InChI 1.03InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1

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InChIKey

InChI 1.03WBPLMFVTQMIPLW-MFYTUXHUSA-N

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SYSTEMATIC NAME

ACDLabs 10.047-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 1.5.0(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

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PDB entries

Showing all 4 items

PDB-1nc1:
Crystal structure of E. coli MTA/AdoHcy nucleosidase complexed with 5'-methylthiotubercidin (MTH)

PDB-1sd2:
STRUCTURE OF HUMAN 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHORYLASE COMPLEXED WITH 5'-METHYLTHIOTUBERCIDIN

PDB-2qtg:
Crystal Structure of Arabidopsis thaliana 5'-Methylthioadenosine nucleosidase in complex with 5'-methylthiotubercidin

PDB-5tc7:
Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with 5'-methylthiotubercidin at 1.75 angstrom

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