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BioLiP

PDB CCD ID: O06
Number of entries in BioLiP: 2
Chemical formula: C23 H27 F3 N4 O3
InChI: InChI=1S/C23H27F3N4O3/c1-21(2,32)10-9-19-28-16-11-13(22(3,4)33)15(12-17(16)30(19)5)29-20(31)14-7-6-8-18(27-14)23(24,25)26/h6-8,11-12,32-33H,9-10H2,1-5H3,(H,29,31)
InChIKey: HRMRCQCPDQTKCV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1c(CCC(C)(C)O)nc2cc(c(NC(=O)c3cccc(n3)C(F)(F)F)cc12)C(C)(C)O
OpenEye OEToolkits 3.1.0.0CC(C)(CCc1nc2cc(c(cc2n1C)NC(=O)c3cccc(n3)C(F)(F)F)C(C)(C)O)O
Name:~{N}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
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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