SEQ2FUN

BioLiP

PDB CCD ID: ZHH
Number of entries in BioLiP: 2
Chemical formula: C9 H13 N O
InChI: InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3
InChIKey: LTPVSOCPYWDIFU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(CCN)cc1
ACDLabs 10.04O(c1ccc(cc1)CCN)C
OpenEye OEToolkits 1.5.0COc1ccc(cc1)CCN
Name:2-(4-METHOXYPHENYL)ETHANAMINE
ChEMBL: CHEMBL101036
ZINC: ZINC000000391188
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).