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BioLiP

PDB CCD ID: VKL
Number of entries in BioLiP: 1
Chemical formula: C12 H12 F2 N4
InChI: InChI=1S/C12H11F2N4/c1-17-12-15-4-5-18(12)7-11(16-17)8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3/q+1/p+1
InChIKey: LPONEBABNALWCF-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[n+]1c2[n+](cc(n1)c3ccc(c(c3)F)F)CCN2
CACTVS 3.385C[n+]1nc(c[n+]2CCNc12)c3ccc(F)c(F)c3
Name:3-[3,4-bis(fluoranyl)phenyl]-5-methyl-1$l^{4},4,5$l^{4},7-tetrazabicyclo[4.3.0]nona-1(6),2,4-triene
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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