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BioLiP

PDB CCD ID: 2NK
Number of entries in BioLiP: 1
Chemical formula: C22 H21 F2 N3 O
InChI: InChI=1S/C22H21F2N3O/c1-26-8-10-27(11-9-26)17-4-2-15(3-5-17)18-6-7-25-14-19(18)16-12-20(23)22(28)21(24)13-16/h2-7,12-14,28H,8-11H2,1H3
InChIKey: IKUFKDGKRLMXEX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cc(cc(F)c1O)c2cnccc2c3ccc(cc3)N4CCN(C)CC4
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(c(c(c4)F)O)F
CACTVS 3.385CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(F)c(O)c(F)c4
Name:2,6-difluoro-4-{4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl}phenol
ChEMBL: CHEMBL3604793
ZINC: ZINC000098208213
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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