BioLiP

PDB

BioLiP

PDB CCD ID:

SWM

Number of entries in BioLiP:

Chemical formula:

C9 H5 Br F2 N4 O S

InChI:

InChI=1S/C9H5BrF2N4OS/c10-9(11,12)7(17)14-8-16-15-6(18-8)5-1-3-13-4-2-5/h1-4H,(H,14,16,17)

InChIKey:

QJBZKGIEISLBPK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnccc1c2nnc(s2)NC(=O)C(F)(F)Br
CACTVS 3.385	FC(F)(Br)C(=O)Nc1sc(nn1)c2ccncc2

Name:

2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide

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).