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BioLiP

PDB CCD ID: IED
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385CC1(C)N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4
OpenEye OEToolkits 2.0.7CC1(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, Peter L 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).

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