SEQ2FUN

BioLiP

PDB CCD ID: O1D
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N O
InChI: InChI=1S/C13H13NO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10,14H2
InChIKey: IGPFOKFDBICQMC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1cccc(OCc2ccccc2)c1
ACDLabs 12.01c2(OCc1ccccc1)cc(N)ccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)COc2cccc(c2)N
Name:3-(benzyloxy)aniline
ChEMBL: CHEMBL1642680
ZINC: ZINC000000119243
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).