BioLiP

PDB

BioLiP

PDB CCD ID:

OEZ

Number of entries in BioLiP:

Chemical formula:

C21 H21 N3 O3

InChI:

InChI=1S/C21H21N3O3/c1-13(25)18-12-17(20-22-9-4-10-24(18)20)16-11-14(7-8-19(16)27-2)21(26)23-15-5-3-6-15/h4,7-12,15H,3,5-6H2,1-2H3,(H,23,26)

InChIKey:

ZVDRWJICVNPHJL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1c2cc(n3cccnc23)C(C)=O)C(=O)NC4CCC4
OpenEye OEToolkits 2.0.7	CC(=O)c1cc(c2n1cccn2)c3cc(ccc3OC)C(=O)NC4CCC4

Name:

~{N}-cyclobutyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methoxy-benzamide

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).