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BioLiP

PDB CCD ID: 6ED
Number of entries in BioLiP: 1
Chemical formula: C20 H20 F3 N5 O2
InChI: InChI=1S/C20H20F3N5O2/c21-13-1-2-17-15(11-13)18(25-16-12-24-6-3-14(16)19(29)30)26-28(17)10-9-27-7-4-20(22,23)5-8-27/h1-3,6,11-12H,4-5,7-10H2,(H,25,26)(H,29,30)
InChIKey: QVELLOOBNULIGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n3c(Nc1c(C(O)=O)ccnc1)c2c(ccc(c2)F)n3CCN4CCC(CC4)(F)F
CACTVS 3.385OC(=O)c1ccncc1Nc2nn(CCN3CCC(F)(F)CC3)c4ccc(F)cc24
OpenEye OEToolkits 2.0.4c1cc2c(cc1F)c(nn2CCN3CCC(CC3)(F)F)Nc4cnccc4C(=O)O
Name:3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H-indazol-3-yl}amino)pyridine-4-carboxylic acid
ZINC: ZINC000149681799
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)(download the PDF file).
  • 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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