BioLiP

PDB

BioLiP

PDB CCD ID:

2C8

Number of entries in BioLiP:

Chemical formula:

C25 H19 N5 O3

InChI:

InChI=1S/C25H19N5O3/c31-22(15-14-21-27-20-9-5-4-8-19(20)23(32)28-21)26-18-12-10-17(11-13-18)25-30-29-24(33-25)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,26,31)(H,27,28,32)

InChIKey:

ZNLWDFKEMBITLP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)c2nnc(o2)c3ccc(cc3)NC(=O)CCC4=Nc5ccccc5C(=O)N4
CACTVS 3.385	O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)c4oc(nn4)c5ccccc5
ACDLabs 12.01	O=C1c5ccccc5N=C(N1)CCC(=O)Nc4ccc(c2nnc(o2)c3ccccc3)cc4

Name:

3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide

ChEMBL:

CHEMBL3110107

ZINC:

ZINC000095920848

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).