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BioLiP

PDB CCD ID: 5SM
Number of entries in BioLiP: 4
Chemical formula: C16 H13 F3 N4
InChI: InChI=1S/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3
InChIKey: BOVUHBFXPNLTKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1nccn1Cc2cc(cnn2)c3ccc(c(c3)C(F)F)F
CACTVS 3.385Cc1nccn1Cc2cc(cnn2)c3ccc(F)c(c3)C(F)F
Name:5-[3-[bis(fluoranyl)methyl]-4-fluoranyl-phenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine
ChEMBL: CHEMBL3545350
ZINC: ZINC000118695150
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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