BioLiP

PDB

BioLiP

PDB CCD ID:

T8O

Number of entries in BioLiP:

Chemical formula:

C7 H7 F2 N S

InChI:

InChI=1S/C7H7F2NS/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7H,10H2

InChIKey:

ODJCIHKBMUREOC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1N)SC(F)F
CACTVS 3.385	Nc1ccc(SC(F)F)cc1
ACDLabs 12.01	FC(F)Sc1ccc(N)cc1

Name:

4-[(difluoromethyl)sulfanyl]aniline

ZINC:

ZINC000002572376

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).