SEQ2FUN

BioLiP

PDB CCD ID: A1D8G
Number of entries in BioLiP: 2
Chemical formula: C22 H30 O7
InChI: InChI=1S/C22H30O7/c1-10-7-8-22(26)20(4,5)17(23)16(29-22)18(24)21(6)14(10)9-13-15(28-21)11(2)12(3)27-19(13)25/h10,14,16,18,24,26H,7-9H2,1-6H3/t10-,14+,16+,18+,21-,22+/m0/s1
InChIKey: QNQZYCSIYIBTGT-RGFUBJRLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1CC[C@@]2(O)O[C@@H]([C@@H](O)[C@@]3(C)OC4=C(C[C@H]13)C(=O)OC(=C4C)C)C(=O)C2(C)C
CACTVS 3.385C[CH]1CC[C]2(O)O[CH]([CH](O)[C]3(C)OC4=C(C[CH]13)C(=O)OC(=C4C)C)C(=O)C2(C)C
OpenEye OEToolkits 2.0.7CC1CCC2(C(C(=O)C(O2)C(C3(C1CC4=C(O3)C(=C(OC4=O)C)C)C)O)(C)C)O
OpenEye OEToolkits 2.0.7C[C@H]1CC[C@@]2(C(C(=O)[C@@H](O2)[C@H]([C@@]3([C@@H]1CC4=C(O3)C(=C(OC4=O)C)C)C)O)(C)C)O
Name:(1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione;
Emerone B
ChEMBL: CHEMBL5183491
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).