Chemical Components in the PDB

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KBN : Summary

Code

KBN

One-letter code

X

Molecule name

2-(trifluoromethyl)-9~{H}-purine-6-thiol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(trifluoromethyl)-9~{H}-purine-6-thiol

Formula

C6 H3 F3 N4 S

Formal charge

0

Molecular weight

220.175 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1nc(S)c2nc[nH]c2n1
SMILES OpenEye OEToolkits 2.0.7 c1[nH]c2c(n1)c(nc(n2)C(F)(F)F)S
Canonical SMILES CACTVS 3.385 FC(F)(F)c1nc(S)c2nc[nH]c2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1[nH]c2c(n1)c(nc(n2)C(F)(F)F)S

IUPAC InChI

InChI=1S/C6H3F3N4S/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)

IUPAC InChI key

NVRHELPZQYUXMX-UHFFFAOYSA-N
KBN

wwPDB Information

Atom count

17 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-10

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned