BioLiP

PDB

BioLiP

PDB CCD ID:

A0M

Number of entries in BioLiP:

Chemical formula:

C25 H22 N2 O6

InChI:

InChI=1S/C25H22N2O6/c1-3-33-25(32)23-26-17-13-12-16(22(30)21-18(28)10-7-11-19(21)29)14(2)20(17)24(31)27(23)15-8-5-4-6-9-15/h4-6,8-9,12-13,28H,3,7,10-11H2,1-2H3

InChIKey:

AUUQMCPECJKYRI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)C1=Nc2ccc(c(c2C(=O)N1c3ccccc3)C)C(=O)C4=C(CCCC4=O)O
CACTVS 3.385	CCOC(=O)C1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O

Name:

ethyl 5-methyl-4-oxidanylidene-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-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).