BioLiP

PDB

BioLiP

PDB CCD ID:

F1L

Number of entries in BioLiP:

Chemical formula:

C18 H27 Br N2 O3 S

InChI:

InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)

InChIKey:

HESMISSJMKCCAV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1cc(cc(c1OC)CN2CCC(CC2)NC(=O)CCCS)Br
CACTVS 3.341	COc1cc(Br)cc(CN2CCC(CC2)NC(=O)CCCS)c1OC
ACDLabs 10.04	Brc1cc(c(OC)c(OC)c1)CN2CCC(NC(=O)CCCS)CC2

Name:

N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide;
N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide

DrugBank:

DB07738

ZINC:

ZINC000039029989

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).