BioLiP

PDB

BioLiP

PDB CCD ID:

WDB

Number of entries in BioLiP:

Chemical formula:

C18 H13 Cl N2 O3

InChI:

InChI=1S/C18H13ClN2O3/c19-13-3-1-2-12(8-13)10-16-20-15-9-11(5-7-17(22)23)4-6-14(15)18(24)21-16/h1-9H,10H2,(H,22,23)(H,20,21,24)/b7-5+

InChIKey:

KEGRPGVWIWPWFS-FNORWQNLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)C=CC(=O)O
CACTVS 3.385	OC(=O)C=Cc1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3
CACTVS 3.385	OC(=O)/C=C/c1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)/C=C/C(=O)O

Name:

(~{E})-3-[2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic 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).