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BioLiP

PDB CCD ID: EK3
Number of entries in BioLiP: 1
Chemical formula: C20 H21 F N4
InChI: InChI=1S/C20H21FN4/c21-16-8-6-14(7-9-16)20-18(13-23-25-20)15-10-11-22-19(12-15)24-17-4-2-1-3-5-17/h6-13,17H,1-5H2,(H,22,24)(H,23,25)
InChIKey: JMLIPRNMUGOAAS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Fc1ccc(cc1)c2n[nH]cc2c3ccnc(NC4CCCCC4)c3
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c(c[nH]n2)c3ccnc(c3)NC4CCCCC4)F
ACDLabs 12.01Fc4ccc(c1nncc1c3ccnc(NC2CCCCC2)c3)cc4
Name:N-cyclohexyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-amine
ZINC: ZINC000071788644
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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