BioLiP

PDB

BioLiP

PDB CCD ID:

O76

Number of entries in BioLiP:

Chemical formula:

C23 H20 N4 O5

InChI:

InChI=1S/C23H20N4O5/c1-4-32-23(31)20-25-17-11-10-15(19(28)16-12-24-26(3)21(16)29)13(2)18(17)22(30)27(20)14-8-6-5-7-9-14/h5-12,24H,4H2,1-3H3

InChIKey:

OYVHCUSIQQVQNU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)C1=Nc2ccc(c(c2C(=O)N1c3ccccc3)C)C(=O)C4=CNN(C4=O)C
CACTVS 3.385	CCOC(=O)C1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=CNN(C)C4=O

Name:

ethyl 5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-4-oxidanylidene-3-phenyl-quinazoline-2-carboxylate

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).