BioLiP

PDB

BioLiP

PDB CCD ID:

GH2

Number of entries in BioLiP:

Chemical formula:

C17 H17 F3 N2 O3 S

InChI:

InChI=1S/C17H17F3N2O3S/c1-2-25-15(23)9-14-22-13(10-26-14)11-3-5-12(6-4-11)16(24)21-8-7-17(18,19)20/h3-6,10H,2,7-9H2,1H3,(H,21,24)

InChIKey:

BTOQSHVHCYLPJO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOC(=O)Cc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F
CACTVS 3.385	CCOC(=O)Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F

Name:

ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylcarbamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate

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).