BioLiP

PDB

BioLiP

PDB CCD ID:

XUF

Number of entries in BioLiP:

Chemical formula:

C19 H26 Br N3 O S

InChI:

InChI=1S/C19H26BrN3OS/c1-24-14-13-22(10-6-16-2-4-17(20)5-3-16)18-7-11-23(12-8-18)19-21-9-15-25-19/h2-5,9,15,18H,6-8,10-14H2,1H3

InChIKey:

ZIMCMBNSEPJKGB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COCCN(CCc1ccc(cc1)Br)C2CCN(CC2)c3nccs3
CACTVS 3.385	COCCN(CCc1ccc(Br)cc1)C2CCN(CC2)c3sccn3

Name:

~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine

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).