SEQ2FUN

BioLiP

PDB CCD ID: 8A5
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N O3
InChI: InChI=1S/C13H19NO3/c1-15-12-4-3-11(9-13(12)16-2)10-14-5-7-17-8-6-14/h3-4,9H,5-8,10H2,1-2H3
InChIKey: BVODXXKHVBGLJY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1ccc(cc1OC)CN1CCOCC1
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CN2CCOCC2
CACTVS 3.385COc1ccc(CN2CCOCC2)cc1OC
Name:4-[(3,4-dimethoxyphenyl)methyl]morpholine
ChEMBL: CHEMBL1364126
ZINC: ZINC000019633054
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).