SEQ2FUN

BioLiP

PDB CCD ID: 848
Number of entries in BioLiP: 1
Chemical formula: C12 H12 N2 O
InChI: InChI=1S/C12H12N2O/c13-11-5-1-2-6-12(11)15-9-10-4-3-7-14-8-10/h1-8H,9,13H2
InChIKey: NISBBHHUQZRGQA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)N)OCc2cccnc2
ACDLabs 10.04O(c1ccccc1N)Cc2cccnc2
CACTVS 3.341Nc1ccccc1OCc2cccnc2
Name:2-(pyridin-3-ylmethoxy)aniline
ChEMBL: CHEMBL566838
ZINC: ZINC000012375623
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).