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BioLiP

PDB CCD ID: 36H
Number of entries in BioLiP: 2
Chemical formula: C25 H34 F N7 O
InChI: InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30)
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)n1cc(cn1)c2nc(Nc3ccc(N4CCC(CC4)N(C)CCO)c(F)c3)ncc2C
OpenEye OEToolkits 2.0.7Cc1cnc(nc1c2cnn(c2)C(C)C)Nc3ccc(c(c3)F)N4CCC(CC4)N(C)CCO
Name:2-((1-(2-fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol
ChEMBL: CHEMBL4447631
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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