BioLiP

PDB

BioLiP

PDB CCD ID:

A1APN

Number of entries in BioLiP:

Chemical formula:

C22 H16 Br N O4

InChI:

InChI=1S/C22H16BrNO4/c23-17-9-5-4-8-15(17)22(26)24-18-13-20-19(27-10-11-28-20)12-16(18)21(25)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,24,26)

InChIKey:

CDFCUHNJNPTGMX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Brc1ccccc1C(=O)Nc2cc3OCCOc3cc2C(=O)c4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=O)c2cc3c(cc2NC(=O)c4ccccc4Br)OCCO3
ACDLabs 12.01	Brc1ccccc1C(=O)Nc1cc2OCCOc2cc1C(=O)c1ccccc1

Name:

N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-bromobenzamide

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).