Chemical Components in the PDB

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CFB : Summary

Code

CFB

One-letter code

X

Molecule name

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

Synonyms

CLOFARABINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-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

Formula

C10 H11 Cl F N5 O3

Formal charge

0

Molecular weight

303.677 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1nc(c2ncn(c2n1)C3OC(C(O)C3F)CO)N
SMILES CACTVS 3.341 Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3F
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(nc(nc2n1C3C(C(C(O3)CO)O)F)Cl)N
Canonical SMILES CACTVS 3.341 Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N

IUPAC InChI

InChI=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

IUPAC InChI key

WDDPHFBMKLOVOX-AYQXTPAHSA-N
CFB

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-07-14

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned