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BioLiP

PDB CCD ID: XFN
Number of entries in BioLiP: 17
Chemical formula: C22 H27 N5
InChI: InChI=1S/C22H27N5/c1-14-7-19(26-21(24)9-14)5-3-16-11-17(13-18(23)12-16)4-6-20-8-15(2)10-22(25)27-20/h7-13H,3-6,23H2,1-2H3,(H2,24,26)(H2,25,27)
InChIKey: WZQDEYWNUPXXDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1
ACDLabs 12.01n1c(N)cc(cc1CCc2cc(cc(N)c2)CCc3nc(N)cc(c3)C)C
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cc(cc(c2)N)CCc3cc(cc(n3)N)C
Name:6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine)
ChEMBL: CHEMBL1615292
ZINC: ZINC000064744205
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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