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- ChemComp-FDM: 3'-FLUORO-3'-DEOXYTHYMIDINE MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: FDM
NameName: 3'-fluoro-3'-deoxythymidine monophosphate
Synonyms: PHOSPHORIC ACID MONO-[3-FLUORO-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYRO-FURAN-2-YLMETHYL] ESTER

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Chemical information

Composition
Formula: C10H14FN2O7P / Number of atoms: 35 / Formula weight: 324.2 / Formal charge: 0
Others

1nmx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FDM / Model coordinates PDB-ID: 1NMX
History
Create componentJan 14, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / DrugBank / 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 10.04O=C1NC(=O)N(C=C1C)C2OC(C(F)C2)COP(=O)(O)O
CACTVS 3.341CC1=CN([CH]2C[CH](F)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)F

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

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InChIKey

InChI 1.03GGCAVPJXJISBOA-XLPZGREQSA-N

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SYSTEMATIC NAME

ACDLabs 10.043'-deoxy-3'-fluorothymidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-1nmx:
Crystal structure of human thymidylate kinase with FLTMP and ADP

PDB-1nmy:
Crystal structure of human thymidylate kinase with FLTMP and AppNHp

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