SEQ2FUN

BioLiP

PDB CCD ID: A1ELU
Number of entries in BioLiP: 0
Chemical formula: C11 H16 O5
InChI: InChI=1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1
InChIKey: XWOHZIIPBYAMJX-KHBMLBSESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(CC2C1C(OC=C2C(=O)OC)O)O
CACTVS 3.385COC(=O)C1=CO[CH](O)[CH]2[CH](C)[CH](O)C[CH]12
CACTVS 3.385COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12
OpenEye OEToolkits 2.0.7C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)O
Name:methyl (1~{R},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-7-methyl-1,6-bis(oxidanyl)-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carboxylate;
Loganetin
ChEMBL: CHEMBL5174883
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).