BioLiP

PDB

BioLiP

PDB CCD ID:

A1D5K

Number of entries in BioLiP:

Chemical formula:

C16 H11 Cl N2 O3

InChI:

InChI=1S/C16H11ClN2O3/c17-11-3-1-2-9(6-11)7-14-18-13-8-10(16(21)22)4-5-12(13)15(20)19-14/h1-6,8H,7H2,(H,21,22)(H,18,19,20)

InChIKey:

ZKCXRRXBYVUYSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)C(=O)O

Name:

2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazoline-7-carboxylic 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).