BioLiP

PDB

BioLiP

PDB CCD ID:

EE5

Number of entries in BioLiP:

Chemical formula:

C20 H16 N2 O3 S

InChI:

InChI=1S/C20H16N2O3S/c1-3-4-13-7-10-16-18(12(13)2)21-17(22-19(16)23)11-26-15-8-5-14(6-9-15)20(24)25/h5-10H,11H2,1-2H3,(H,24,25)(H,21,22,23)

InChIKey:

RMIJZTKTCJJVSA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC#Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.6	CC#Cc1ccc2c(c1C)N=C(NC2=O)CSc3ccc(cc3)C(=O)O

Name:

4-[(8-methyl-4-oxidanylidene-7-prop-1-ynyl-3~{H}-quinazolin-2-yl)methylsulfanyl]benzoic acid

ChEMBL:

CHEMBL5207717

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).