0JS

8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine

Created:	2021-06-10
Last modified:	2023-09-13

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1 entries where 0JS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	16

2D diagram of 0JS

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Chemical Component Summary
Name	8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine
Systematic Name (OpenEye OEToolkits)	8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine
Formula	C₂₃ H₃₀ Br N₅ O₂
Molecular Weight	488.421
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCCN(CC1CC1)c2nc(C)nc3n2nc(C)c3c4c(OC)cc(Br)cc4OC
SMILES	OpenEye OEToolkits	2.0.7	CCCCN(CC1CC1)c2nc(nc3n2nc(c3c4c(cc(cc4OC)Br)OC)C)C
Canonical SMILES	CACTVS	3.385	CCCCN(CC1CC1)c2nc(C)nc3n2nc(C)c3c4c(OC)cc(Br)cc4OC
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCCN(CC1CC1)c2nc(nc3n2nc(c3c4c(cc(cc4OC)Br)OC)C)C
InChI	InChI	1.03	InChI=1S/C23H30BrN5O2/c1-6-7-10-28(13-16-8-9-16)23-26-15(3)25-22-20(14(2)27-29(22)23)21-18(30-4)11-17(24)12-19(21)31-5/h11-12,16H,6-10,13H2,1-5H3
InChIKey	InChI	1.03	OJLXBYHGJDKGTD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168477797

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.