BioLiP

PDB

BioLiP

PDB CCD ID:

T4V

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 O

InChI:

InChI=1S/C17H20N2O/c1-14(20)19-11-9-18(10-12-19)13-16-7-4-6-15-5-2-3-8-17(15)16/h2-8H,9-13H2,1H3

InChIKey:

OCMXSYZDVBVSSV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N1(CCN(CC1)C(C)=O)Cc2cccc3ccccc23
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)Cc2cccc3c2cccc3
CACTVS 3.385	CC(=O)N1CCN(CC1)Cc2cccc3ccccc23

Name:

1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one

ZINC:

ZINC000019632960

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).