BioLiP

PDB

BioLiP

PDB CCD ID:

JKW

Number of entries in BioLiP:

Chemical formula:

C21 H23 F3 N4 O2 S2

InChI:

InChI=1S/C21H23F3N4O2S2/c1-28-8-6-13(7-9-28)11-25-20-27-18(29)17(32-20)10-15-12-31-19(26-15)14-2-4-16(5-3-14)30-21(22,23)24/h2-5,12-13,32H,6-11H2,1H3,(H,25,27,29)

InChIKey:

IOLWBWFVDOMCKD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCC(CC1)CNC2=NC(=O)C(=S2)Cc3csc(n3)c4ccc(cc4)OC(F)(F)F
CACTVS 3.385	CN1CCC(CC1)CNC2=NC(=O)C(=[SH]2)Cc3csc(n3)c4ccc(OC(F)(F)F)cc4

Name:

2-[(1-methylpiperidin-4-yl)methylamino]-5-[[2-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-4-yl]methyl]-1,3-thiazol-4-one

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).