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- ChemComp-38S: 1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 38S
NameName: 1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
Synonyms: 3'-deoxy thymidine

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Chemical information

Composition
Formula: C10H14N2O4 / Number of atoms: 30 / Formula weight: 226.229 / Formal charge: 0
Others

4qsx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 38S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QSX
History
Create componentJul 8, 2014
Initial releaseJul 23, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C1NC(=O)N(C=C1C)C2OC(CC2)CO
CACTVS 3.385CC1=CN([CH]2CC[CH](CO)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CCC(O2)CO

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SMILES CANONICAL

CACTVS 3.385CC1=CN([C@H]2CC[C@@H](CO)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)CO

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InChI

InChI 1.03InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1

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InChIKey

InChI 1.03XKKCQTLDIPIRQD-JGVFFNPUSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.61-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-4qsx:
Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with 3'-deoxy thymidine

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