BioLiP

PDB

BioLiP

PDB CCD ID:

GG1

Number of entries in BioLiP:

Chemical formula:

C26 H20 N2 O4

InChI:

InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)

InChIKey:

FLTYDFYSVZBKOB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN1c2ccc(cc2C(=O)N(C1=O)Cc3ccc(cc3)C(=O)O)C#CCc4ccccc4
CACTVS 3.341	CN1C(=O)N(Cc2ccc(cc2)C(O)=O)C(=O)c3cc(ccc13)C#CCc4ccccc4
ACDLabs 10.04	O=C(O)c1ccc(cc1)CN4C(=O)c3c(ccc(C#CCc2ccccc2)c3)N(C4=O)C

Name:

4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID

ChEMBL:

CHEMBL496942

DrugBank:

DB07827

ZINC:

ZINC000003815953

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).