BioLiP

PDB

BioLiP

PDB CCD ID:

A1JKZ

Number of entries in BioLiP:

Chemical formula:

C23 H23 Br N4 O3

InChI:

InChI=1S/C23H23BrN4O3/c24-20-4-3-15-6-9-28(10-7-17(15)12-20)23-25-21(31-26-23)14-27-8-5-16-1-2-18(22(29)30)11-19(16)13-27/h1-4,11-12H,5-10,13-14H2,(H,29,30)

InChIKey:

LMIHZOOKIJYEAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)O)CN(CC2)Cc3nc(no3)N4CCc5ccc(cc5CC4)Br
CACTVS 3.385	OC(=O)c1ccc2CCN(Cc3onc(n3)N4CCc5ccc(Br)cc5CC4)Cc2c1

Name:

2-[[3-(7-bromanyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline-7-carboxylic acid

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).