DXO

2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-1-YL)-1,3,5-TRIAZINE

Created:	2014-07-02
Last modified:	2015-03-04

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1 entries where DXO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	12

2D diagram of DXO

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Chemical Component Summary
Name	2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-1-YL)-1,3,5-TRIAZINE
Systematic Name (OpenEye OEToolkits)	2-(2,6-dimethylphenyl)-4-methylsulfanyl-6-piperazin-1-yl-1,3,5-triazine
Formula	C₁₆ H₂₁ N₅ S
Molecular Weight	315.436
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(SC)nc(nc1N2CCNCC2)c3c(cccc3C)C
SMILES	CACTVS	3.385	CSc1nc(nc(n1)c2c(C)cccc2C)N3CCNCC3
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1c2nc(nc(n2)SC)N3CCNCC3)C
Canonical SMILES	CACTVS	3.385	CSc1nc(nc(n1)c2c(C)cccc2C)N3CCNCC3
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1c2nc(nc(n2)SC)N3CCNCC3)C
InChI	InChI	1.03	InChI=1S/C16H21N5S/c1-11-5-4-6-12(2)13(11)14-18-15(20-16(19-14)22-3)21-9-7-17-8-10-21/h4-6,17H,7-10H2,1-3H3
InChIKey	InChI	1.03	BTBDLXYXRSAUSS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	90657102
ChEMBL	CHEMBL3414690

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.