SEQ2FUN

BioLiP

PDB CCD ID: FG0
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N O3 S
InChI: InChI=1S/C20H23NO3S/c1-2-17-18(23-11-10-22-17)13-15(1)14-21-7-5-20(6-8-21)16-4-12-25-19(16)3-9-24-20/h1-2,4,12-13H,3,5-11,14H2
InChIKey: NCRPMBWORFWNGT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1CN3CCC4(CC3)c5ccsc5CCO4)OCCO2
CACTVS 3.385C1COc2cc(CN3CCC4(CC3)OCCc5sccc45)ccc2O1
Name:1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
ChEMBL: CHEMBL2098175
ZINC: ZINC000084687678
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).