BioLiP

PDB

BioLiP

PDB CCD ID:

UAF

Number of entries in BioLiP:

Chemical formula:

C16 H14 F3 N3 S

InChI:

InChI=1S/C16H14F3N3S/c1-21(11-6-3-2-4-7-11)14(23)10-22-15(16(17,18)19)12-8-5-9-13(12)20-22/h2-9,20H,10H2,1H3

InChIKey:

HKIQFXYWIJQJAT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C(=S)Cn1[nH]c2cccc2c1C(F)(F)F)c3ccccc3
OpenEye OEToolkits 2.0.7	CN(c1ccccc1)C(=S)Cn2c(c-3cccc3[nH]2)C(F)(F)F
ACDLabs 12.01	FC(F)(F)C1=C2C=CC=C2NN1CC(=S)N(C)c1ccccc1

Name:

N-methyl-N-phenyl[(3aM)-3-(trifluoromethyl)cyclopenta[c]pyrazol-2(1H)-yl]ethanethioamide

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).