Chemical Components in the PDB

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5XJ : Summary

Code

5XJ

One-letter code

X

Molecule name

6-[2-[[3-(dimethylsulfamoylamino)-2,6-bis(fluoranyl)phenyl]amino]pyridin-3-yl]-7~{H}-purine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 6-[2-[[3-(dimethylsulfamoylamino)-2,6-bis(fluoranyl)phenyl]amino]pyridin-3-yl]-7~{H}-purine

Formula

C18 H16 F2 N8 O2 S

Formal charge

0

Molecular weight

446.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)[S](=O)(=O)Nc1ccc(F)c(Nc2ncccc2c3ncnc4nc[nH]c34)c1F
SMILES OpenEye OEToolkits 2.0.4 CN(C)S(=O)(=O)Nc1ccc(c(c1F)Nc2c(cccn2)c3c4c(nc[nH]4)ncn3)F
Canonical SMILES CACTVS 3.385 CN(C)[S](=O)(=O)Nc1ccc(F)c(Nc2ncccc2c3ncnc4nc[nH]c34)c1F
Canonical SMILES OpenEye OEToolkits 2.0.4 CN(C)S(=O)(=O)Nc1ccc(c(c1F)Nc2c(cccn2)c3c4c(nc[nH]4)ncn3)F

IUPAC InChI

InChI=1S/C18H16F2N8O2S/c1-28(2)31(29,30)27-12-6-5-11(19)15(13(12)20)26-17-10(4-3-7-21-17)14-16-18(24-8-22-14)25-9-23-16/h3-9,27H,1-2H3,(H,21,26)(H,22,23,24,25)

IUPAC InChI key

DFMZBEXLPWVTSV-UHFFFAOYSA-N
5XJ

wwPDB Information

Atom count

47 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-21

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned