BioLiP

PDB

BioLiP

PDB CCD ID:

92V

Number of entries in BioLiP:

Chemical formula:

C15 H16 F3 N3 O2 S

InChI:

InChI=1S/C15H16F3N3O2S/c1-23-11-5-3-10(4-6-11)21-13(15(16,17)18)12(9-20-21)14(22)19-7-2-8-24/h3-6,9,24H,2,7-8H2,1H3,(H,19,22)

InChIKey:

JVRFSWXFNVLIFF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)n2c(c(cn2)C(=O)NCCCS)C(F)(F)F
ACDLabs 12.01	c1c(ccc(c1)n2c(c(cn2)C(NCCCS)=O)C(F)(F)F)OC
CACTVS 3.385	COc1ccc(cc1)n2ncc(C(=O)NCCCS)c2C(F)(F)F

Name:

1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

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).