SEQ2FUN

BioLiP

PDB CCD ID: T9F
Number of entries in BioLiP: 3
Chemical formula: C12 H15 N O
InChI: InChI=1S/C12H15NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-6,13H,7-9H2,1H3
InChIKey: XWENGDIACIBQQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1ccc(cc1)C1=CCNCC1
CACTVS 3.385
OpenEye OEToolkits 2.0.7
COc1ccc(cc1)C2=CCNCC2
Name:4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine
ZINC: ZINC000019280545

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).