BioLiP

PDB

BioLiP

PDB CCD ID:

F1I

Number of entries in BioLiP:

Chemical formula:

C18 H28 N2 O3 S

InChI:

InChI=1S/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)

InChIKey:

MUDVORCZGBAHNA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1cccc(OC)c1CN2CCC(CC2)NC(=O)CCCS
OpenEye OEToolkits 1.5.0	COc1cccc(c1CN2CCC(CC2)NC(=O)CCCS)OC
ACDLabs 10.04	O=C(NC2CCN(Cc1c(OC)cccc1OC)CC2)CCCS

Name:

N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide;
N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide

DrugBank:

DB07735

ZINC:

ZINC000039470956

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).