OJL

3-[(6,7-dimethoxyquinazolin-4-yl)oxy]-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methylbenzamide

Created:	2022-05-09
Last modified:	2022-12-28

Find Related PDB Entry
1 entries where OJL 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	78
Chiral Atom Count	0
Bond Count	82
Aromatic Bond Count	23

2D diagram of OJL

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-[(6,7-dimethoxyquinazolin-4-yl)oxy]-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methylbenzamide
Systematic Name (OpenEye OEToolkits)	3-(6,7-dimethoxyquinazolin-4-yl)oxy-~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-benzamide
Formula	C₃₂ H₃₄ F₃ N₅ O₄
Molecular Weight	609.639
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc54)c3)cc2C(F)(F)F)CC1
SMILES	CACTVS	3.385	CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3ccc(c(c3)Oc4c5cc(c(cc5ncn4)OC)OC)C
Canonical SMILES	CACTVS	3.385	CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3ccc(c(c3)Oc4c5cc(c(cc5ncn4)OC)OC)C
InChI	InChI	1.03	InChI=1S/C32H34F3N5O4/c1-5-39-10-12-40(13-11-39)18-22-8-9-23(15-25(22)32(33,34)35)38-30(41)21-7-6-20(2)27(14-21)44-31-24-16-28(42-3)29(43-4)17-26(24)36-19-37-31/h6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,38,41)
InChIKey	InChI	1.03	AMHWQBGAKJESFB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71254350

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.