BioLiP

PDB

BioLiP

PDB CCD ID:

32F

Number of entries in BioLiP:

Chemical formula:

C16 H12 N2 O4

InChI:

InChI=1S/C16H12N2O4/c19-14(20)9-22-11-7-5-10(6-8-11)15-17-13-4-2-1-3-12(13)16(21)18-15/h1-8H,9H2,(H,19,20)(H,17,18,21)

InChIKey:

NQBPCQCEUSKHLK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)OCC(=O)O
ACDLabs 12.01	O=C(O)COc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
CACTVS 3.385	OC(=O)COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2

Name:

2-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenoxy]ethanoic acid

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).