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BioLiP Library

PDB CCD ID: 7OF
Number of entries in BioLiP: 10
Chemical formula: C13 H9 Cl F3 N3 O
InChI: InChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+
InChIKey: DHQKLWKZSFCKTA-YBFXNURJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ncc1CN2C=CC=CC2=NC(=O)C(F)(F)F)Cl
OpenEye OEToolkits 2.0.7c1cc(ncc1CN\2C=CC=C/C2=N\C(=O)C(F)(F)F)Cl
CACTVS 3.385FC(F)(F)C(=O)N=C1C=CC=CN1Cc2ccc(Cl)nc2
Name:(~{N}~{E})-~{N}-[1-[(6-chloranylpyridin-3-yl)methyl]pyridin-2-ylidene]-2,2,2-tris(fluoranyl)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)(download the PDF file).
  • 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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