BioLiP

PDB

BioLiP

PDB CCD ID:

A1EDL

Number of entries in BioLiP:

Chemical formula:

C23 H16 Cl N3 O4

InChI:

InChI=1S/C23H16ClN3O4/c24-16-4-1-3-14(12-5-6-12)18(16)20(29)22-26-19(21-25-9-2-10-27(21)22)13-7-8-15(23(30)31)17(28)11-13/h1-4,7-12,28H,5-6H2,(H,30,31)

InChIKey:

GIYKJPISDNWSJD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(cc1O)c2nc(n3cccnc23)C(=O)c4c(Cl)cccc4C5CC5
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)C(=O)c2nc(c3n2cccn3)c4ccc(c(c4)O)C(=O)O)C5CC5

Name:

4-[6-(2-chloranyl-6-cyclopropyl-phenyl)carbonylimidazo[1,5-a]pyrimidin-8-yl]-2-oxidanyl-benzoic acid;
GNE-6468

ChEMBL:

CHEMBL3596279

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).