Chemical Components in the PDB

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FKN : Summary

Code

FKN

One-letter code

X

Molecule name

3-[2-chloro-5-(methylsulfonyl)phenyl]-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[2-chloro-5-(methylsulfonyl)phenyl]-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidine
OpenEye OEToolkits 1.5.0 3-(2-chloro-5-methylsulfonyl-phenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[5,4-d]pyrimidine

Formula

C18 H11 Cl F2 N4 O3 S

Formal charge

0

Molecular weight

436.82 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c4cc(c2nnc1nc(ncc12)Oc3ccc(F)cc3F)c(Cl)cc4)C
SMILES CACTVS 3.341 C[S](=O)(=O)c1ccc(Cl)c(c1)c2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23
SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1ccc(c(c1)c2c3cnc(nc3[nH]n2)Oc4ccc(cc4F)F)Cl
Canonical SMILES CACTVS 3.341 C[S](=O)(=O)c1ccc(Cl)c(c1)c2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23
Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1ccc(c(c1)c2c3cnc(nc3[nH]n2)Oc4ccc(cc4F)F)Cl

IUPAC InChI

InChI=1S/C18H11ClF2N4O3S/c1-29(26,27)10-3-4-13(19)11(7-10)16-12-8-22-18(23-17(12)25-24-16)28-15-5-2-9(20)6-14(15)21/h2-8H,1H3,(H,22,23,24,25)

IUPAC InChI key

UZKJZUHMKHFCAD-UHFFFAOYSA-N
FKN

wwPDB Information

Atom count

40 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned