BioLiP

PDB

BioLiP

PDB CCD ID:

61X

Number of entries in BioLiP:

Chemical formula:

C23 H16 F3 N O3 S

InChI:

InChI=1S/C23H16F3NO3S/c1-31(28,29)18-8-3-7-17(14-18)30-16-6-2-5-15(13-16)19-11-12-27-22-20(19)9-4-10-21(22)23(24,25)26/h2-14H,1H3

InChIKey:

DZEKZLIXNYUATR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CS(=O)(=O)c1cccc(c1)Oc2cccc(c2)c3ccnc4c3cccc4C(F)(F)F
ACDLabs 11.02	O=S(=O)(c4cccc(Oc3cccc(c1c2cccc(c2ncc1)C(F)(F)F)c3)c4)C
CACTVS 3.352	C[S](=O)(=O)c1cccc(Oc2cccc(c2)c3ccnc4c3cccc4C(F)(F)F)c1

Name:

4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)quinoline

ChEMBL:

CHEMBL593241

ZINC:

ZINC000044460342

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).