BioLiP

PDB

BioLiP

PDB CCD ID:

A1IZK

Number of entries in BioLiP:

Chemical formula:

C21 H24 N2 O2

InChI:

InChI=1S/C21H24N2O2/c1-16-15-19(9-10-20(16)18-7-4-3-5-8-18)21(25)23-12-6-11-22(13-14-23)17(2)24/h3-5,7-10,15H,6,11-14H2,1-2H3

InChIKey:

FIBAYMYQCFMKFA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1CCCN(CC1)C(=O)c2ccc(c(C)c2)c3ccccc3
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1c2ccccc2)C(=O)N3CCCN(CC3)C(=O)C

Name:

1-[4-(3-methyl-4-phenyl-phenyl)carbonyl-1,4-diazepan-1-yl]ethanone

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).