BioLiP

PDB

BioLiP

PDB CCD ID:

Q8S

Number of entries in BioLiP:

Chemical formula:

C15 H17 Br Cl N3 O3 S

InChI:

InChI=1S/C15H17BrClN3O3S/c1-9-18-14(8-20(9)11-4-2-3-5-11)19-24(22,23)13-7-10(16)6-12(17)15(13)21/h6-8,11,19,21H,2-5H2,1H3

InChIKey:

WOKCPJTYIUMFPY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3
ACDLabs 12.01	C1CC(CC1)n3cc(NS(c2cc(cc(c2O)Cl)Br)(=O)=O)nc3C
OpenEye OEToolkits 2.0.7	Cc1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc(c3O)Cl)Br

Name:

5-bromo-3-chloro-N-(1-cyclopentyl-2-methyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide

ChEMBL:

CHEMBL4637994

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).