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BioLiP

PDB CCD ID: XDZ
Number of entries in BioLiP: 1
Chemical formula: C19 H20 Br F3 N2 O2
InChI: InChI=1S/C19H20BrF3N2O2/c20-12-7-8-16-14(9-12)15(18(27)19(21,22)23)10-25(16)11-17(26)24-13-5-3-1-2-4-6-13/h7-10,13H,1-6,11H2,(H,24,26)
InChIKey: LJWGWJLCHFYATI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)c(cn2CC(=O)NC3CCCCCC3)C(=O)C(F)(F)F
CACTVS 3.385FC(F)(F)C(=O)c1cn(CC(=O)NC2CCCCCC2)c3ccc(Br)cc13
Name:2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-N-cycloheptyl-ethanamide;
Epoxykinin
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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