BioLiP

PDB

BioLiP

PDB CCD ID:

QLN

Number of entries in BioLiP:

Chemical formula:

C25 H16 N2 O3

InChI:

InChI=1S/C25H16N2O3/c1-2-17-10-12-18(13-11-17)14-15-23-26-22-9-4-3-8-21(22)24(28)27(23)20-7-5-6-19(16-20)25(29)30/h1,3-16H,(H,29,30)/b15-14+

InChIKey:

WFDJIIYWQKNANN-CCEZHUSRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2\C=C\c4ccc(cc4)C#C
OpenEye OEToolkits 2.0.6	C#Cc1ccc(cc1)C=CC2=Nc3ccccc3C(=O)N2c4cccc(c4)C(=O)O
OpenEye OEToolkits 2.0.6	C#Cc1ccc(cc1)/C=C/C2=Nc3ccccc3C(=O)N2c4cccc(c4)C(=O)O
CACTVS 3.385	OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2C=Cc4ccc(cc4)C#C

Name:

3-[2-[(~{E})-2-(4-ethynylphenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid

ChEMBL:

CHEMBL3819187

ZINC:

ZINC000221234642

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).