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BioLiP

PDB CCD ID: 5YG
Number of entries in BioLiP: 4
Chemical formula: C20 H20 N2 O
InChI: InChI=1S/C20H20N2O/c1-23-20-8-4-18(5-9-20)15-22-19-6-2-16(3-7-19)14-17-10-12-21-13-11-17/h2-13,22H,14-15H2,1H3
InChIKey: FVAKBCRCJCQWCW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CNc2ccc(Cc3ccncc3)cc2)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CNc2ccc(cc2)Cc3ccncc3
Name:~{N}-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)aniline
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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