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BioLiP

PDB CCD ID: XFH
Number of entries in BioLiP: 6
Chemical formula: C22 H26 N4
InChI: InChI=1S/C22H26N4/c1-15-10-20(26-21(23)11-15)9-8-18-5-3-4-17(13-18)6-7-19-12-16(2)25-22(24)14-19/h3-5,10-14H,6-9H2,1-2H3,(H2,23,26)(H2,24,25)
InChIKey: JVYPSLPLMFVFFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1
ACDLabs 12.01n1c(cc(cc1N)CCc2cccc(c2)CCc3nc(N)cc(c3)C)C
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cccc(c2)CCc3cc(nc(c3)N)C
Name:6-(2-{3-[2-(2-amino-6-methylpyridin-4-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
ChEMBL: CHEMBL1615287
ZINC: ZINC000064744246
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)(download the PDF file).
  • 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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