SEQ2FUN

BioLiP

PDB CCD ID: A1AYB
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N2 O
InChI: InChI=1S/C13H14N2O/c1-14-10-11-5-7-12(8-6-11)16-13-4-2-3-9-15-13/h2-9,14H,10H2,1H3
InChIKey: AFHNQZMRTDPSDR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCc1ccc(Oc2ccccn2)cc1
ACDLabs 12.01CNCc1ccc(cc1)Oc1ccccn1
OpenEye OEToolkits 2.0.7CNCc1ccc(cc1)Oc2ccccn2
Name:N-methyl-1-{4-[(pyridin-2-yl)oxy]phenyl}methanamine
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).