BioLiP

PDB

BioLiP

PDB CCD ID:

27F

Number of entries in BioLiP:

Chemical formula:

C15 H9 N3 O

InChI:

InChI=1S/C15H9N3O/c16-9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,(H,17,18,19)

InChIKey:

KINPFEIFSJMYNL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#Cc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
CACTVS 3.385	O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N

Name:

4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE

ChEMBL:

CHEMBL4076615

ZINC:

ZINC000005177898

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).