BioLiP

PDB

BioLiP

PDB CCD ID:

FW3

Number of entries in BioLiP:

Chemical formula:

C27 H28 Cl N3 O2 S2

InChI:

InChI=1S/C27H28ClN3O2S2/c28-25-16-21(6-8-24(25)22-4-2-1-3-5-22)18-29-13-10-20-11-14-31(15-12-20)35(32,33)23-7-9-26-27(17-23)34-19-30-26/h1-9,16-17,19-20,29H,10-15,18H2

InChIKey:

VHVPHPDCJZMZGQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2ccc(cc2Cl)CNCCC3CCN(CC3)S(=O)(=O)c4ccc5c(c4)scn5
CACTVS 3.385	Clc1cc(CNCCC2CCN(CC2)[S](=O)(=O)c3ccc4ncsc4c3)ccc1c5ccccc5

Name:

2-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine

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).