SEQ2FUN

BioLiP

PDB CCD ID: A1CET
Number of entries in BioLiP: 18
Chemical formula: C16 H24 O6 S
InChI: InChI=1S/C16H24O6S/c23-14-1-2-15-16(13-14)22-12-10-20-8-6-18-4-3-17-5-7-19-9-11-21-15/h1-2,13,23H,3-12H2
InChIKey: BPELBPJWXAPBFN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Sc1ccc2OCCOCCOCCOCCOCCOc2c1
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1S)OCCOCCOCCOCCOCCO2
ACDLabs 14.52Sc1cc2OCCOCCOCCOCCOCCOc2cc1
Name:2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-thiol
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).