BioLiP

PDB

BioLiP

PDB CCD ID:

96G

Number of entries in BioLiP:

Chemical formula:

C15 H12 Br N3 O4 S3

InChI:

InChI=1S/C15H12BrN3O4S3/c1-23-10-4-2-9(3-5-10)11-6-7-13(24-11)26(21,22)19-14(20)18-15-17-8-12(16)25-15/h2-8H,1H3,(H2,17,18,19,20)

InChIKey:

VEONXVUGUSCRAT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)c2sc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)c2ccc(s2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
ACDLabs 12.01	C(Nc1ncc(s1)Br)(NS(c2ccc(s2)c3ccc(cc3)OC)(=O)=O)=O

Name:

N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide

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).