SEQ2FUN

BioLiP

PDB CCD ID: A1AFW
Number of entries in BioLiP: 2
Chemical formula: C11 H17 N O3
InChI: InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
InChIKey: RHCSKNNOAZULRK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1c(cc(cc1OC)CCN)OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)CCN
CACTVS 3.385COc1cc(CCN)cc(OC)c1OC
Name:Mescaline;
2-(3,4,5-trimethoxyphenyl)ethan-1-amine
ChEMBL: CHEMBL26687
DrugBank: DB19083
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).