SEQ2FUN

BioLiP

PDB CCD ID: AJU
Number of entries in BioLiP: 2
Chemical formula: C17 H24 O8
InChI: InChI=1S/C17H24O8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2,(H,18,19)
InChIKey: GFQYJVLOPVAPGJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc2OCCOCCOCCOCCOCCOc2c1
ACDLabs 12.01O=C(O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2
OpenEye OEToolkits 2.0.6c1cc2c(cc1C(=O)O)OCCOCCOCCOCCOCCO2
Name:2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid;
4'-Carboxybenzo-18-crown 6-Ether
ChEMBL: CHEMBL1354221
ZINC: ZINC000003896121
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).