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BioLiP

PDB CCD ID: UIW
Number of entries in BioLiP: 2
Chemical formula: C21 H18 Br F N4 O2
InChI: InChI=1S/C21H18BrFN4O2/c1-12-5-3-4-6-17(12)26-19-18(9-14(11-25-19)20(28)24-2)27-21(29)13-7-15(22)10-16(23)8-13/h3-11H,1-2H3,(H,24,28)(H,25,26)(H,27,29)
InChIKey: CJLMSAJFQMAPAZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccccc1Nc2c(cc(cn2)C(=O)NC)NC(=O)c3cc(cc(c3)Br)F
CACTVS 3.385CNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c3cc(F)cc(Br)c3)c1
ACDLabs 12.01Fc1cc(cc(Br)c1)C(=O)Nc1cc(cnc1Nc1ccccc1C)C(=O)NC
Name:5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-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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