BioLiP

PDB

BioLiP

PDB CCD ID:

8SR

Number of entries in BioLiP:

Chemical formula:

C16 H17 F3 N4 O2 S

InChI:

InChI=1S/C16H17F3N4O2S/c1-8-6-11(16(17,18)19)22-23(8)7-12(24)21-15-13(14(20)25)9-4-2-3-5-10(9)26-15/h6H,2-5,7H2,1H3,(H2,20,25)(H,21,24)

InChIKey:

PHLXSNIEQIKENK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(nn1CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)C(F)(F)F
CACTVS 3.385	Cc1cc(nn1CC(=O)Nc2sc3CCCCc3c2C(N)=O)C(F)(F)F

Name:

2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-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).