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- ChemComp-2DT: 3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 2DT
NameName: 3'-deoxythymidine-5'-monophosphate / Synonyms: 2',3'-DIDEOXYTHYMIDINE-5'-MONOPHOSPHATE

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Chemical information

Composition
Formula: C10H15N2O7P / Number of atoms: 35 / Formula weight: 306.209 / Formal charge: 0
Others

3bdp

DT

Type: DNA LINKING / PDB classification: ATOMN / One letter code: T / Three letter code: 2DT / Model coordinates PDB-ID: 3BDP / Parent comp.: DT
History
Create componentJul 7, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / CompTox / DrugBank / 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 10.04O=C1NC(=O)N(C=C1C)C2OC(CC2)COP(=O)(O)O
CACTVS 3.341CC1=CN([CH]2CC[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CCC(O2)COP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341CC1=CN([C@H]2CC[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

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InChIKey

InChI 1.03WVNRRNJFRREKAR-JGVFFNPUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(2S,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 4 items

PDB-1nn0:
Crystal structure of human thymidylate kinase with ddTMP and ADP

PDB-1nn1:
Crystal structure of human thymidylate kinase with ddTMP and AppNHp

PDB-1nn3:
Crystal structure of human thymidylate kinase with d4TMP + ADP

PDB-1nn5:
Crystal structure of human thymidylate kinase with d4TMP + AppNHp

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