3J1

8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one

Created:	2014-08-21
Last modified:	2015-05-13

Find Related PDB Entry
1 entries where 3J1 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	41
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	17

2D diagram of 3J1

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one
Systematic Name (OpenEye OEToolkits)	8-(hydroxymethyl)-2-[4-(1-methylpyrazol-4-yl)phenyl]-3H-quinazolin-4-one
Formula	C₁₉ H₁₆ N₄ O₂
Molecular Weight	332.356
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c4cccc(c4N=C(N1)c3ccc(c2cn(nc2)C)cc3)CO
SMILES	CACTVS	3.385	Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(CO)cccc4C(=O)N3
SMILES	OpenEye OEToolkits	1.9.2	Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO
Canonical SMILES	CACTVS	3.385	Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(CO)cccc4C(=O)N3
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO
InChI	InChI	1.03	InChI=1S/C19H16N4O2/c1-23-10-15(9-20-23)12-5-7-13(8-6-12)18-21-17-14(11-24)3-2-4-16(17)19(25)22-18/h2-10,24H,11H2,1H3,(H,21,22,25)
InChIKey	InChI	1.03	QFGWEEXXBWEZBP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	91754958, 135566982

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.