BioLiP

PDB

BioLiP

PDB CCD ID:

LX7

Number of entries in BioLiP:

Chemical formula:

C8 H7 F3 N2 O S

InChI:

InChI=1S/C8H7F3N2OS/c9-8(10,11)14-6-3-1-5(2-4-6)13-7(12)15/h1-4H,(H3,12,13,15)

InChIKey:

UCOXNOVULREFCO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=S)Nc1ccc(OC(F)(F)F)cc1
OpenEye OEToolkits 2.0.6	c1cc(ccc1NC(=S)N)OC(F)(F)F

Name:

1-[4-(trifluoromethyloxy)phenyl]thiourea

ZINC:

ZINC000000102761

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).