SEQ2FUN

BioLiP

PDB CCD ID: BDS
Number of entries in BioLiP: 2
Chemical formula: C20 H18 O8
InChI: InChI=1S/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1
InChIKey: FFYBYVPVYLMLAR-KBPBESRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)[C@@H](Cc1ccc2OCOc2c1)[C@H](Cc3ccc4OCOc4c3)C(O)=O
ACDLabs 10.04O=C(O)C(Cc2ccc1OCOc1c2)C(C(=O)O)Cc3ccc4OCOc4c3
CACTVS 3.341OC(=O)[CH](Cc1ccc2OCOc2c1)[CH](Cc3ccc4OCOc4c3)C(O)=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1C[C@@H]([C@H](Cc3ccc4c(c3)OCO4)C(=O)O)C(=O)O)OCO2
OpenEye OEToolkits 1.5.0c1cc2c(cc1CC(C(Cc3ccc4c(c3)OCO4)C(=O)O)C(=O)O)OCO2
Name:2,3-BIS-BENZO[1,3]DIOXOL-5-YLMETHYL-SUCCINIC ACID
ChEMBL: CHEMBL1231277
DrugBank: DB02154
ZINC: ZINC000012501665
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).