BioLiP

PDB

BioLiP

PDB CCD ID:

O74

Number of entries in BioLiP:

Chemical formula:

C20 H14 Cl N3 O

InChI:

InChI=1S/C20H14ClN3O/c21-15-9-3-5-11-17(15)23-19-13-7-1-4-10-16(13)22-20(24-19)14-8-2-6-12-18(14)25/h1-12,22H,(H,23,24)/b20-14-

InChIKey:

XRYKEDVLEAYCKO-ZHZULCJRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)C(=N/C(=C/3\C=CC=CC3=O)/N2)Nc4ccccc4Cl
ACDLabs 12.01	Clc1ccccc1NC4=N\C(=C2\C=CC=CC2=O)Nc3ccccc34
CACTVS 3.370	Clc1ccccc1NC2=NC(Nc3ccccc23)=C4C=CC=CC4=O
CACTVS 3.370	Clc1ccccc1NC2=N\C(Nc3ccccc23)=C4/C=CC=CC4=O
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)C(=NC(=C3C=CC=CC3=O)N2)Nc4ccccc4Cl

Name:

6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one

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).