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BioLiP

PDB CCD ID: 9K2
Number of entries in BioLiP: 6
Chemical formula: C17 H18 F N3
InChI: InChI=1S/C17H18FN3/c1-11-8-13(18)5-6-14(11)12-4-7-16-15(9-12)17(20-19-16)10-21(2)3/h4-9H,10H2,1-3H3,(H,19,20)
InChIKey: DBUAKDPVYBEAFM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(ccc1c2ccc3c(c2)c(n[nH]3)CN(C)C)F
CACTVS 3.385CN(C)Cc1n[nH]c2ccc(cc12)c3ccc(F)cc3C
Name:1-[5-(4-fluoranyl-2-methyl-phenyl)-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
ChEMBL: CHEMBL4591961
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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