SEQ2FUN

BioLiP

PDB CCD ID: EQV
Number of entries in BioLiP: 1
Chemical formula: C16 H24 O10
InChI: InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1
InChIKey: JNNGEAWILNVFFD-CDJYTOATSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2C(O)=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
OpenEye OEToolkits 2.0.6C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
OpenEye OEToolkits 2.0.6CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
CACTVS 3.385C[CH]1[CH](O)C[CH]2[CH]1[CH](OC=C2C(O)=O)O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
ACDLabs 12.01CC1C(CC2C(=COC(C12)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)O
Name:Loganic acid;
(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxyl ic acid
ChEMBL: CHEMBL1081585
ZINC: ZINC000003978795
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).