TIE

(3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide

Created:	2022-07-25
Last modified:	2023-03-08

Find Related PDB Entry
1 entries where TIE 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	62
Chiral Atom Count	1
Bond Count	66
Aromatic Bond Count	22

2D diagram of TIE

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	(3~{R})-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-~{N}-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
Formula	C₂₆ H₂₈ N₆ O S
Molecular Weight	472.605
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn(cc12)c1ccc(C)cc1
SMILES	CACTVS	3.385	CSc1ccc(CNC(=O)[CH]2CCCN(C2)c3ncnc4nn(cc34)c5ccc(C)cc5)cc1
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)n2cc3c(n2)ncnc3N4CCCC(C4)C(=O)NCc5ccc(cc5)SC
Canonical SMILES	CACTVS	3.385	CSc1ccc(CNC(=O)[C@@H]2CCCN(C2)c3ncnc4nn(cc34)c5ccc(C)cc5)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)n2cc3c(n2)ncnc3N4CCC[C@H](C4)C(=O)NCc5ccc(cc5)SC
InChI	InChI	1.06	InChI=1S/C26H28N6OS/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)/t20-/m1/s1
InChIKey	InChI	1.06	VWUOWUZLQDJSCV-HXUWFJFHSA-N

Related Resource References

Resource Name	Reference
PubChem	92895287

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.