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BioLiP

PDB CCD ID: ZKV
Number of entries in BioLiP: 1
Chemical formula: C20 H22 Cl F2 N3 O
InChI: InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3
InChIKey: PKZXLMVXBZICTF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(CNCC2(F)CCN(CC2)C(=O)c3ccc(F)c(Cl)c3)nc1
OpenEye OEToolkits 2.0.7Cc1ccc(nc1)CNCC2(CCN(CC2)C(=O)c3ccc(c(c3)Cl)F)F
Name:(3-chloranyl-4-fluoranyl-phenyl)-[4-fluoranyl-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
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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