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- ChemComp-FNU: 6-amino-5-fluorouridine 5'-(dihydrogen phosphate) -

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Basic information

EntryDatabase: PDB chemical components / ID: FNU
NameName: 6-amino-5-fluorouridine 5'-(dihydrogen phosphate)

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Chemical information

Composition
Formula: C9H13FN3O9P / Number of atoms: 36 / Formula weight: 357.186 / Formal charge: 0
Others

3n2m

U

Type: DNA linking / PDB classification: ATOMN / Three letter code: FNU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N2M / Parent comp.: U
History
Create componentMay 24, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(F)=C1N)C(O)C2O
CACTVS 3.370NC1=C(F)C(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.0C(C1C(C(C(O1)N2C(=C(C(=O)NC2=O)F)N)O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370NC1=C(F)C(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.7.0C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=C(C(=O)NC2=O)F)N)O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C9H13FN3O9P/c10-3-6(11)13(9(17)12-7(3)16)8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,11H2,(H,12,16,17)(H2,18,19,20)/t2-,4-,5-,8-/m1/s1

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InChIKey

InChI 1.03OLBMCLUPWOAIRA-UMMCILCDSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-amino-5-fluorouridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.0[(2R,3S,4R,5R)-5-(6-azanyl-5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 4 items

PDB-3n2m:
Crystal structure of Plasmodium falciparum orotidine 5'-monophosphate decarboxylase complexed with 5-fluoro-6-amino-UMP

PDB-3n34:
Crystal structure of Plasmodium falciparum orotidine 5'-monophosphate decarboxylase complexed with 5-fluoro-6-amino-UMP, produced from 5-fluoro-6-azido-UMP

PDB-3s9y:
Crystal Structure of P. falciparum orotidine 5'-monophosphate decarboxylase complexed with 5-fluoro-6-amino-UMP in space group P21, produced from 5-fluoro-6-azido-UMP

PDB-3ssj:
Crystal structure of Methanothermobacter thermautotrophicus orotidine 5'-monophosphate decarboxylase complexed with 5-fluoro-6-amino-UMP

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