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BioLiP

PDB CCD ID: XFL
Number of entries in BioLiP: 2
Chemical formula: C21 H25 N5
InChI: InChI=1S/C21H25N5/c1-14-10-18(25-20(22)12-14)8-6-16-4-3-5-17(24-16)7-9-19-11-15(2)13-21(23)26-19/h3-5,10-13H,6-9H2,1-2H3,(H2,22,25)(H2,23,26)
InChIKey: NHAXZADCONDMKK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cccc(n2)CCc3cc(cc(n3)N)C
ACDLabs 12.01n1c(N)cc(cc1CCc2nc(ccc2)CCc3nc(N)cc(c3)C)C
Name:6,6'-(pyridine-2,6-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine)
ChEMBL: CHEMBL1615290
ZINC: ZINC000064744251
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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