BioLiP

PDB

BioLiP

PDB CCD ID:

NF5

Number of entries in BioLiP:

Chemical formula:

C17 H17 Br N2 O

InChI:

InChI=1S/C17H17BrN2O/c18-15-4-1-13(2-5-15)17(21)20-16-6-3-12-7-9-19-10-8-14(12)11-16/h1-6,11,19H,7-10H2,(H,20,21)

InChIKey:

YMOUEQZHQYODQT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Brc1ccc(cc1)C(=O)Nc2ccc3CCNCCc3c2
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(=O)Nc2ccc3c(c2)CCNCC3)Br
ACDLabs 12.01	Brc1ccc(cc1)C(=O)Nc2cc3c(cc2)CCNCC3

Name:

4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide

ChEMBL:

CHEMBL3355057

ZINC:

ZINC000213028927

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).