BioLiP

PDB

BioLiP

PDB CCD ID:

T4Y

Number of entries in BioLiP:

Chemical formula:

C15 H22 N2 O

InChI:

InChI=1S/C15H22N2O/c1-13-6-3-4-7-15(13)12-16-8-5-9-17(11-10-16)14(2)18/h3-4,6-7H,5,8-12H2,1-2H3

InChIKey:

ADMDDIGRGVTLSU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1CCCN(CC1)Cc2ccccc2C
ACDLabs 12.01	N2(CCCN(Cc1ccccc1C)CC2)C(=O)C
OpenEye OEToolkits 2.0.7	Cc1ccccc1CN2CCCN(CC2)C(=O)C

Name:

1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

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).