BioLiP

PDB

BioLiP

PDB CCD ID:

GEU

Number of entries in BioLiP:

Chemical formula:

C22 H19 Cl N4 O4

InChI:

InChI=1S/C22H19ClN4O4/c1-11-15(19(28)18-12(2)24-26(4)20(18)29)8-9-16-17(11)21(30)27(22(31)25(16)3)14-7-5-6-13(23)10-14/h5-10,24H,1-4H3

InChIKey:

HYQZCGAYFSXSBE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3cccc(c3)Cl)C(=O)C4=C(NN(C4=O)C)C
CACTVS 3.385	CN1NC(=C(C1=O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4cccc(Cl)c4)C

Name:

3-(3-chlorophenyl)-6-[(2,5-dimethyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,5-dimethyl-quinazoline-2,4-dione

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).