BioLiP

PDB

BioLiP

PDB CCD ID:

IED

Number of entries in BioLiP:

Chemical formula:

C20 H17 F3 N4 O2 S

InChI:

InChI=1S/C20H17F3N4O2S/c1-19(2)17(28)27(13-3-5-14(6-4-13)30-20(21,22)23)18(29)26(19)11-12-7-9-24-16-15(12)8-10-25-16/h3-10H,11H2,1-2H3,(H,24,25)

InChIKey:

UULKZBGPNGIYOX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4
OpenEye OEToolkits 2.0.7	CC1(C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc(cc4)SC(F)(F)F)C

Name:

5,5-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

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).