BioLiP

PDB

BioLiP

PDB CCD ID:

95J

Number of entries in BioLiP:

Chemical formula:

C11 H7 Br N4 O4 S3

InChI:

InChI=1S/C11H7BrN4O4S3/c12-8-5-13-11(22-8)14-10(17)16-23(18,19)9-2-1-7(21-9)6-3-4-20-15-6/h1-5H,(H2,13,14,16,17)

InChIKey:

QQPBXFNELFKWEI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(sc1c2ccon2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
ACDLabs 12.01	C(=O)(Nc1ncc(Br)s1)NS(c3ccc(c2ccon2)s3)(=O)=O
CACTVS 3.385	Brc1sc(NC(=O)N[S](=O)(=O)c2sc(cc2)c3ccon3)nc1

Name:

N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(1,2-oxazol-3-yl)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).