BioLiP

PDB

BioLiP

PDB CCD ID:

A1AE4

Number of entries in BioLiP:

Chemical formula:

C30 H26 N4 O4

InChI:

InChI=1S/C30H26N4O4/c1-30(2,37)20-11-9-19(10-12-20)27-33-25-15-21(13-14-22(25)28(35)34-27)32-29(36)23-17-31-24(16-26(23)38-3)18-7-5-4-6-8-18/h4-17,37H,1-3H3,(H,32,36)(H,33,34,35)

InChIKey:

KVOHBVVFLUPAFE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1cc(ncc1C(=O)Nc1ccc2c(c1)NC(=NC2=O)c1ccc(cc1)C(C)(C)O)c1ccccc1
OpenEye OEToolkits 2.0.7	CC(C)(c1ccc(cc1)C2=NC(=O)c3ccc(cc3N2)NC(=O)c4cnc(cc4OC)c5ccccc5)O
CACTVS 3.385	COc1cc(ncc1C(=O)Nc2ccc3C(=O)N=C(Nc3c2)c4ccc(cc4)C(C)(C)O)c5ccccc5

Name:

N-{2-[4-(2-hydroxypropan-2-yl)phenyl]-4-oxo-1,4-dihydroquinazolin-7-yl}-4-methoxy-6-phenylpyridine-3-carboxamide

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).