YUN

N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide

Created:	2013-08-02
Last modified:	2024-09-27

Find Related PDB Entry
2 entries where YUN 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	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	17

2D diagram of YUN

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
Systematic Name (OpenEye OEToolkits)	N-[4-[(3-bromophenyl)amino]quinazolin-6-yl]propanamide
Formula	C₁₇ H₁₅ Br N₄ O
Molecular Weight	371.231
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)CC
SMILES	CACTVS	3.385	CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
Canonical SMILES	CACTVS	3.385	CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
InChI	InChI	1.03	InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)
InChIKey	InChI	1.03	WUPUZEMRHDROEO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL188762
PubChem	4709
ChEMBL	CHEMBL188762

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.