SEQ2FUN

BioLiP

PDB CCD ID: XNO
Number of entries in BioLiP: 2
Chemical formula: C14 H23 N3 O S
InChI: InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
InChIKey: JOLJIIDDOBNFHW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCOc1c(nsn1)C2=CCCN(C2)C
ACDLabs 12.01CN1CCC=C(C1)c1nsnc1OCCCCCC
CACTVS 3.385CCCCCCOc1nsnc1C2=CCCN(C)C2
Name:xanomeline;
(5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine
ChEMBL: CHEMBL21536
DrugBank: DB15357
ZINC: ZINC000001532358
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).