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BioLiP

PDB CCD ID: QT4
Number of entries in BioLiP: 4
Chemical formula: C14 H17 B F2 N3 O
InChI: InChI=1S/C14H17BF2N3O/c1-9-6-10(2)19-14(9)7-12-4-5-13(8-18-11(3)21)20(12)15(19,16)17/h4-6H,7-8H2,1-3H3,(H,18,21)
InChIKey: ICEVSDSYCIWMTJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7B1(n2c(cc(c2Cc3n1c(cc3)CNC(=O)C)C)C)(F)F
CACTVS 3.385CC(=O)NCc1ccc2Cc3n(c(C)cc3C)[B](F)(F)n12
Name:~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide
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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