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BioLiP

PDB CCD ID: JRF
Number of entries in BioLiP: 3
Chemical formula: C13 H6 F3 N3 O
InChI: InChI=1S/C13H6F3N3O/c14-13(15,16)8-5-11(20)19-10-4-2-1-3-9(10)18-12(19)7(8)6-17/h1-5,20H
InChIKey: NSMPADIWUYJQKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cc(c(C#N)c2nc3ccccc3n12)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc3n2c(cc(c3C#N)C(F)(F)F)O
Name:1-Hydroxy-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile;
1-Hydroxy-3-trifluoromethyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
ChEMBL: CHEMBL1306462
ZINC: ZINC000001001156
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)(download the PDF file).
  • 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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