BioLiP

PDB

BioLiP

PDB CCD ID:

R83

Number of entries in BioLiP:

Chemical formula:

C22 H29 N3 O5 S

InChI:

InChI=1S/C22H29N3O5S/c1-16(26)24-18-13-22(21(30-3)14-20(18)29-2)31(27,28)23-15-17-9-5-6-10-19(17)25-11-7-4-8-12-25/h5-6,9-10,13-14,23H,4,7-8,11-12,15H2,1-3H3,(H,24,26)

InChIKey:

LDJDHSINBFNMFS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(=O)Nc1cc(c(cc1OC)OC)S(=O)(=O)NCc2ccccc2N3CCCCC3
CACTVS 3.385	COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)NCc2ccccc2N3CCCCC3
ACDLabs 12.01	O=C(Nc1cc(c(OC)cc1OC)S(=O)(=O)NCc2ccccc2N3CCCCC3)C

Name:

N-{2,4-DIMETHOXY-5-[(2-PIPERIDIN-1-YLBENZYL)sulfamoyl]phenyl}acetamide

ChEMBL:

CHEMBL1951180

ZINC:

ZINC000073293836

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).