5QN

methyl 2-[2-(3,5-dihydro-2~{H}-pyrazin-4-yl)ethoxy]-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoate

Created:	2015-11-10
Last modified:	2016-11-23

Find Related PDB Entry
1 entries where 5QN 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	63
Chiral Atom Count	0
Bond Count	65
Aromatic Bond Count	12

2D diagram of 5QN

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	methyl 2-[2-(3,5-dihydro-2~{H}-pyrazin-4-yl)ethoxy]-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoate
Systematic Name (OpenEye OEToolkits)	methyl 2-[2-(3,5-dihydro-2~{H}-pyrazin-4-yl)ethoxy]-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoate
Formula	C₂₅ H₂₉ N₃ O₆
Molecular Weight	467.514
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCN=CC3)c(c2)C(=O)OC)C(C)=O
SMILES	OpenEye OEToolkits	2.0.4	CCOc1ccc(cc1NC(=O)c2ccc(c(c2)C(=O)OC)OCCN3CCN=CC3)C(=O)C
Canonical SMILES	CACTVS	3.385	CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCN=CC3)c(c2)C(=O)OC)C(C)=O
Canonical SMILES	OpenEye OEToolkits	2.0.4	CCOc1ccc(cc1NC(=O)c2ccc(c(c2)C(=O)OC)OCCN3CCN=CC3)C(=O)C
InChI	InChI	1.03	InChI=1S/C25H29N3O6/c1-4-33-23-8-5-18(17(2)29)16-21(23)27-24(30)19-6-7-22(20(15-19)25(31)32-3)34-14-13-28-11-9-26-10-12-28/h5-9,15-16H,4,10-14H2,1-3H3,(H,27,30)
InChIKey	InChI	1.03	HFLCQGIXUOKAGP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137348390

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.