1Q5

3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine

Created:	2013-04-24
Last modified:	2013-07-17

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2 entries where 1Q5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	12

2D diagram of 1Q5

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Chemical Component Summary
Name	3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine
Systematic Name (OpenEye OEToolkits)	3,6-dimethyl-N-pentan-3-yl-2-(2,4,6-trimethylphenoxy)pyridin-4-amine
Formula	C₂₁ H₃₀ N₂ O
Molecular Weight	326.476
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1c(cc(cc1C)C)C)c2nc(cc(c2C)NC(CC)CC)C
SMILES	CACTVS	3.370	CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
SMILES	OpenEye OEToolkits	1.7.6	CCC(CC)Nc1cc(nc(c1C)Oc2c(cc(cc2C)C)C)C
Canonical SMILES	CACTVS	3.370	CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCC(CC)Nc1cc(nc(c1C)Oc2c(cc(cc2C)C)C)C
InChI	InChI	1.03	InChI=1S/C21H30N2O/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3,(H,22,23)
InChIKey	InChI	1.03	VIZBSVDBNLAVAW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL270948
PubChem	9862166
ChEMBL	CHEMBL270948

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.