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- ChemComp-CFP: 6-CHLORO-2-FLUOROPURINE -

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Basic information

EntryDatabase: PDB chemical components / ID: CFP
NameName: 6-chloro-2-fluoropurine

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Chemical information

Composition
Formula: C5H2ClFN4 / Number of atoms: 13 / Formula weight: 172.548 / Formal charge: 0
Others

1jdj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CFP / Model coordinates PDB-ID: 1JDJ
History
Create componentJun 27, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04Fc2nc1c(ncn1)c(Cl)n2
CACTVS 3.341Fc1nc(Cl)c2nc[nH]c2n1
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(nc(n2)F)Cl

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SMILES CANONICAL

CACTVS 3.341Fc1nc(Cl)c2nc[nH]c2n1
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(nc(n2)F)Cl

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InChI

InChI 1.03InChI=1S/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)

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InChIKey

InChI 1.03UNRIYCIDCQDGQE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-chloro-2-fluoro-9H-purine
OpenEye OEToolkits 1.5.06-chloro-2-fluoro-9H-purine

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PDB entries

Showing all 1 items

PDB-1jdj:
CRYSTAL STRUCTURE OF LEISHMANIA MEXICANA GLYCEROL-3-PHOSPHATE DEHYDROGENASE IN COMPLEX WITH 2-FLUORO-6-CHLOROPURINE

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