BioLiP

PDB

BioLiP

PDB CCD ID:

8QC

Number of entries in BioLiP:

Chemical formula:

C16 H16 Br N3 O4 S

InChI:

InChI=1S/C16H16BrN3O4S/c1-9-11-7-13(12(18-2)8-15(11)24-19-9)20-25(21,22)16-6-10(17)4-5-14(16)23-3/h4-8,18,20H,1-3H3

InChIKey:

DVWBDPNOOAMAKK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
OpenEye OEToolkits 2.0.6	Cc1c2cc(c(cc2on1)NC)NS(=O)(=O)c3cc(ccc3OC)Br

Name:

5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide

ChEMBL:

CHEMBL4781472

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).