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- ChemComp-B7P: 2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate) -

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Basic information

EntryDatabase: PDB chemical components / ID: B7P
NameName: 2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate)
Synonyms: 5-FdUTP

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Chemical information

Composition
Formula: C9H14FN2O14P3 / Number of atoms: 43 / Formula weight: 486.132 / Formal charge: 0
Others

5wny

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B7P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WNY
History
Create componentAug 3, 2017
Initial releaseSep 13, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01C1=C(F)C(=O)NC(N1C2CC(O)C(O2)COP(=O)(O)OP(O)(OP(=O)(O)O)=O)=O
CACTVS 3.385O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(F)C(=O)NC2=O
OpenEye OEToolkits 2.0.6C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(F)C(=O)NC2=O
OpenEye OEToolkits 2.0.6C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C9H14FN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

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InChIKey

InChI 1.03YQOCUTDPKPPQGA-RRKCRQDMSA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 2.0.6[[(2~{R},3~{S},5~{R})-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-5wny:
DNA polymerase beta substrate complex with incoming 5-FdUTP

PDB-8gkr:
Crystal structure of human DNA polymerase eta incorporating 5F-dUTP across dA

PDB-8gml:
Crystal structure of human DNA polymerase eta incorporating 5F-dUTP across dG

PDB-8ski:
Crystal structure of human DNA polymerase eta incorporating 5F-dUTP across HX

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