0SB

N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine

Created:	2012-05-21
Last modified:	2012-12-07

Find Related PDB Entry
1 entries where 0SB is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	18

2D diagram of 0SB

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine
Systematic Name (OpenEye OEToolkits)	6-(3-piperazin-1-ylphenyl)-N-[4-(trifluoromethyl)pyridin-2-yl]pyridin-2-amine
Formula	C₂₁ H₂₀ F₃ N₅
Molecular Weight	399.412
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(ncc1)Nc2nc(ccc2)c3cc(ccc3)N4CCNCC4
SMILES	CACTVS	3.370	FC(F)(F)c1ccnc(Nc2cccc(n2)c3cccc(c3)N4CCNCC4)c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)N2CCNCC2)c3cccc(n3)Nc4cc(ccn4)C(F)(F)F
Canonical SMILES	CACTVS	3.370	FC(F)(F)c1ccnc(Nc2cccc(n2)c3cccc(c3)N4CCNCC4)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)N2CCNCC2)c3cccc(n3)Nc4cc(ccn4)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C21H20F3N5/c22-21(23,24)16-7-8-26-20(14-16)28-19-6-2-5-18(27-19)15-3-1-4-17(13-15)29-11-9-25-10-12-29/h1-8,13-14,25H,9-12H2,(H,26,27,28)
InChIKey	InChI	1.03	FCPDILGNMHIWJE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2069346
PubChem	56947354
ChEMBL	CHEMBL2069346

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.