BioLiP

PDB

BioLiP

PDB CCD ID:

A1EFY

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O3 S

InChI:

InChI=1S/C12H15N3O3S/c1-18-11-2-4-12(5-3-11)19(16,17)15-7-6-10-8-13-9-14-10/h2-5,8-9,15H,6-7H2,1H3,(H,13,14)

InChIKey:

UTGKZTJNMQHXAT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)[S](=O)(=O)NCCc2[nH]cnc2
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)S(=O)(=O)NCCc2cnc[nH]2

Name:

~{N}-[2-(1~{H}-imidazol-5-yl)ethyl]-4-methoxy-benzenesulfonamide

ChEMBL:

CHEMBL64054

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).