BioLiP

PDB

BioLiP

PDB CCD ID:

J8I

Number of entries in BioLiP:

Chemical formula:

C22 H29 N3 O3 S

InChI:

InChI=1S/C22H29N3O3S/c1-2-22(26)25(19-6-4-3-5-7-19)20-13-16-24(17-14-20)15-12-18-8-10-21(11-9-18)29(23,27)28/h3-11,20H,2,12-17H2,1H3,(H2,23,27,28)

InChIKey:

MEXZVHOUPRKREA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N(C1CCN(CC1)CCc2ccc(cc2)[S](N)(=O)=O)c3ccccc3
OpenEye OEToolkits 2.0.7	CCC(=O)N(c1ccccc1)C2CCN(CC2)CCc3ccc(cc3)S(=O)(=O)N

Name:

~{N}-phenyl-~{N}-[1-[2-(4-sulfamoylphenyl)ethyl]piperidin-4-yl]propanamide

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).