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BioLiP

PDB CCD ID: JCY
Number of entries in BioLiP: 6
Chemical formula: C25 H30 F N5 O
InChI: InChI=1S/C25H30FN5O/c1-16-20(17(2)30(5)27-16)11-12-32-25-14-19(26)8-9-21(25)18-7-10-24-22(13-18)23(15-29(3)4)28-31(24)6/h7-10,13-14H,11-12,15H2,1-6H3
InChIKey: YEOAAQMCKFJWKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c(nn4C)CN(C)C)F
ACDLabs 12.01c1c4c(cc(c1)c2c(cc(cc2)F)OCCc3c(n(C)nc3C)C)c(CN(C)C)nn4C
Name:1-(5-{4-fluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine
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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