SEQ2FUN

BioLiP

PDB CCD ID: RB3
Number of entries in BioLiP: 3
Chemical formula: C13 H22 O7
InChI: InChI=1S/C13H22O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h8-10,14H,5-7H2,1-4H3/t8-,9-,10-/m1/s1
InChIKey: WGAHBMKAEWUQKL-OPRDCNLKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC)O
ACDLabs 10.04O=C(OC(C)CC(=O)OC(CC(=O)OC)C)CC(O)C
CACTVS 3.341COC(=O)C[CH](C)OC(=O)C[CH](C)OC(=O)C[CH](C)O
CACTVS 3.341COC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)O
OpenEye OEToolkits 1.5.0C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)OC)O
Name:(1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-OXOPROPYL]OXY}-1-METHYL-3-OXOPROPYL (3R)-3-HYDROXYBUTANOATE;
METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE
DrugBank: DB04773
ZINC: ZINC000058638370
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).