9KQ

2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline

Created:	2013-05-20
Last modified:	2013-09-18

Find Related PDB Entry
1 entries where 9KQ 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	32
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	22

2D diagram of 9KQ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline
Systematic Name (OpenEye OEToolkits)	2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline
Formula	C₁₆ H₁₁ N₅
Molecular Weight	273.292
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(nc(c2ccccc12)n3cnnc3)c4ccccc4
SMILES	CACTVS	3.370	c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4
Canonical SMILES	CACTVS	3.370	c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4
InChI	InChI	1.03	InChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-19-14-9-5-4-8-13(14)16(20-15)21-10-17-18-11-21/h1-11H
InChIKey	InChI	1.03	PNPWQEYBCDBCSQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	17436861
ChEMBL	CHEMBL3988703

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.