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- ChemComp-B86: 2'-deoxy-5-fluorocytidine -

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Basic information

EntryDatabase: PDB chemical components / ID: B86
NameName: 2'-deoxy-5-fluorocytidine

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Chemical information

Composition
Formula: C9H12FN3O4 / Number of atoms: 29 / Formula weight: 245.208 / Formal charge: 0
Others

3ipx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B86 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IPX
History
Create componentAug 19, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / 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 11.02FC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)CO)N
CACTVS 3.352NC1=NC(=O)N(C=C1F)[CH]2C[CH](O)[CH](CO)O2
OpenEye OEToolkits 1.7.0C1C(C(OC1N2C=C(C(=NC2=O)N)F)CO)O

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SMILES CANONICAL

CACTVS 3.352NC1=NC(=O)N(C=C1F)[C@H]2C[C@H](O)[C@@H](CO)O2
OpenEye OEToolkits 1.7.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)F)CO)O

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InChI

InChI 1.03InChI=1S/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1

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InChIKey

InChI 1.03IDYKCXHJJGMAEV-RRKCRQDMSA-N

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SYSTEMATIC NAME

ACDLabs 11.022'-deoxy-5-fluorocytidine
OpenEye OEToolkits 1.6.14-azanyl-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

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PDB entries

Showing all 1 items

PDB-3ipx:
X-Ray structure of Human Deoxycytidine Kinase in complex with ADP and an inhibitor

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