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- ChemComp-CFB: 2-CHLORO-9-(2-DEOXY-2-FLUORO-B -D-ARABINOFURANOSYL)-9H-PURIN-6-AMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: CFB
NameName: 2-chloro-9-(2-deoxy-2-fluoro-B -D-arabinofuranosyl)-9H-purin-6-amine
Synonyms: CLOFARABINE

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Chemical information

Composition
Formula: C10H11ClFN5O3 / Number of atoms: 31 / Formula weight: 303.677 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: CFB
History
Create componentJul 14, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / 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 10.04Clc1nc(c2ncn(c2n1)C3OC(C(O)C3F)CO)N
CACTVS 3.341Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3F
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1C3C(C(C(O3)CO)O)F)Cl)N

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SMILES CANONICAL

CACTVS 3.341Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N

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InChI

InChI 1.03InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1

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InChIKey

InChI 1.03WDDPHFBMKLOVOX-AYQXTPAHSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-amine
OpenEye OEToolkits 1.5.0(2R,3R,4S,5R)-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

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PDB entries

Showing all 3 items

PDB-2a7q:
Crystal structure of human dCK complexed with clofarabine and ADP

PDB-7cwa:
Crystal structure of PDE8A catalytic domain in complex with clofarabine

PDB-8pqq:
Nucleoside 2'deoxyribosyltransferase from Chroococcidiopsis thermalis PCC 7203 E88Q Mutant bound to Clofarabine

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