BioLiP

PDB

BioLiP

PDB CCD ID:

IEA

Number of entries in BioLiP:

Chemical formula:

C22 H18 F3 N3 O4 S

InChI:

InChI=1S/C22H18F3N3O4S/c1-21(2)19(29)28(15-7-9-16(10-8-15)33(31,32)22(23,24)25)20(30)27(21)13-14-11-12-26-18-6-4-3-5-17(14)18/h3-12H,13H2,1-2H3

InChIKey:

WXNMKLZXAKKCON-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(C(=O)N(C(=O)N1Cc2ccnc3c2cccc3)c4ccc(cc4)S(=O)(=O)C(F)(F)F)C
CACTVS 3.385	CC1(C)N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F

Name:

5,5-dimethyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione

ChEMBL:

CHEMBL1762154

ZINC:

ZINC000036415490

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).