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- ChemComp-5MD: 2'-deoxy-1-methyl-pseudouridine -

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Basic information

EntryDatabase: PDB chemical components / ID: 5MD
NameName: 2'-deoxy-1-methyl-pseudouridine / Synonyms: 5-METHYL-2'-DEOXYPSEUDOURIDINE

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Chemical information

Composition
Formula: C10H14N2O5 / Number of atoms: 31 / Formula weight: 242.229 / Formal charge: 0
Others

1f8y

Type: DNA LINKING / PDB classification: HETAIN / One letter code: N / Three letter code: 5MD / Model coordinates PDB-ID: 1F8Y
History
Create componentJul 26, 2000
Modify descriptorJun 4, 2011
Modify nameJan 16, 2018
Modify synonymsJun 5, 2020
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 10.04O=C1N(C=C(C(=O)N1)C2OC(CO)C(O)C2)C
CACTVS 3.341CN1C=C([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CN1C=C(C(=O)NC1=O)C2CC(C(O2)CO)O

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SMILES CANONICAL

CACTVS 3.341CN1C=C([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CN1C=C(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O

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InChI

InChI 1.03InChI=1S/C10H14N2O5/c1-12-3-5(9(15)11-10(12)16)7-2-6(14)8(4-13)17-7/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

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InChIKey

InChI 1.03AMDJRICBYOAHBZ-XLPZGREQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-1,4-anhydro-2-deoxy-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-erythro-pentitol
OpenEye OEToolkits 1.5.05-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-1f8y:
CRYSTAL STRUCTURE ANALYSIS OF NUCLEOSIDE 2-DEOXYRIBOSYLTRANSFERASE COMPLEXED WITH 5-METHYL-2'-DEOXYPSEUDOURIDINE

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