CQQ

4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide

Created:	2011-12-28
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where CQQ is covalently linked to polymer or other heterogen groups

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	66
Chiral Atom Count	0
Bond Count	69
Aromatic Bond Count	24

2D diagram of CQQ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
Systematic Name (OpenEye OEToolkits)	4-[4-(dimethylamino)butanoylamino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
Formula	C₂₈ H₂₉ N₇ O₂
Molecular Weight	495.576
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccc(cc1)C(=O)Nc4cc(Nc2nc(ccn2)c3cccnc3)ccc4)CCCN(C)C
SMILES	CACTVS	3.370	CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3nccc(n3)c4cccnc4)c2
SMILES	OpenEye OEToolkits	1.7.6	CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3nccc(n3)c4cccnc4
Canonical SMILES	CACTVS	3.370	CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3nccc(n3)c4cccnc4)c2
Canonical SMILES	OpenEye OEToolkits	1.7.6	CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3nccc(n3)c4cccnc4
InChI	InChI	1.03	InChI=1S/C28H29N7O2/c1-35(2)17-5-9-26(36)31-22-12-10-20(11-13-22)27(37)32-23-7-3-8-24(18-23)33-28-30-16-14-25(34-28)21-6-4-15-29-19-21/h3-4,6-8,10-16,18-19H,5,9,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)
InChIKey	InChI	1.03	UHHXMHJPSLUZFX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	72200707

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.