SEQ2FUN

BioLiP

PDB CCD ID: 11X
Number of entries in BioLiP: 3
Chemical formula: C12 H12 N2
InChI: InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2
InChIKey: BJXLHKJBRORJJJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C(Nc1ccccc1)c2cccnc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)NCc2cccnc2
ACDLabs 10.04n1cccc(c1)CNc2ccccc2
Name:N-(pyridin-3-ylmethyl)aniline;
PHENYL-PYRIDIN-3-YLMETHYL-AMINE
ChEMBL: CHEMBL264669
DrugBank: DB06851
ZINC: ZINC000000798246
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).