SEQ2FUN

BioLiP

PDB CCD ID: SZ4
Number of entries in BioLiP: 8
Chemical formula: C8 H11 N O
InChI: InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3
InChIKey: GRRIMVWABNHKBX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cccc(CN)c1
OpenEye OEToolkits 1.7.0COc1cccc(c1)CN
ACDLabs 12.01O(c1cc(ccc1)CN)C
Name:1-(3-methoxyphenyl)methanamine
ChEMBL: CHEMBL468622
ZINC: ZINC000000388378
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).