BioLiP

PDB

BioLiP

PDB CCD ID:

WQI

Number of entries in BioLiP:

Chemical formula:

C14 H18 Cl I N2 O3 S

InChI:

InChI=1S/C14H18ClIN2O3S/c15-9-14(19)17-10-11-5-7-18(8-6-11)22(20,21)13-3-1-12(16)2-4-13/h1-4,11H,5-10H2,(H,17,19)

InChIKey:

ZYFCDGWTEBSCPD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ClCC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(I)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1S(=O)(=O)N2CCC(CC2)CNC(=O)CCl)I

Name:

2-chloranyl-~{N}-[[1-(4-iodophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide

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).