SEQ2FUN

BioLiP

PDB CCD ID: 9G9
Number of entries in BioLiP: 2
Chemical formula: C20 H22 O4
InChI: InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14+
InChIKey: QEFJURUMSHPMTC-OKILXGFUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O3c4cc(CC(C)C(Cc2cc1OCOc1cc2)C)ccc4OC3
OpenEye OEToolkits 2.0.6C[C@H](Cc1ccc2c(c1)OCO2)[C@@H](C)Cc3ccc4c(c3)OCO4
OpenEye OEToolkits 2.0.6CC(Cc1ccc2c(c1)OCO2)C(C)Cc3ccc4c(c3)OCO4
CACTVS 3.385C[CH](Cc1ccc2OCOc2c1)[CH](C)Cc3ccc4OCOc4c3
CACTVS 3.385C[C@H](Cc1ccc2OCOc2c1)[C@@H](C)Cc3ccc4OCOc4c3
Name:5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole);
Machilin A
ChEMBL: CHEMBL261367
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).