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BioLiP

PDB CCD ID: S77
Number of entries in BioLiP: 6
Chemical formula: C18 H19 F N6
InChI: InChI=1S/C18H19FN6/c1-24-12-22-23-17(24)13-6-9-25(10-7-13)18-15(3-2-8-20-18)14-4-5-16(19)21-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3
InChIKey: AJIAMIPUWJQSPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cnnc1C2CCN(CC2)c3c(cccn3)c4ccc(nc4)F
CACTVS 3.385Cn1cnnc1C2CCN(CC2)c3ncccc3c4ccc(F)nc4
Name:2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine
ChEMBL: CHEMBL4462495
ZINC: ZINC000231368546
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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