SEQ2FUN

BioLiP

PDB CCD ID: RI5
Number of entries in BioLiP: 20
Chemical formula: C15 H16 O6
InChI: InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1
InChIKey: PIMZUZSSNYHVCU-YKWPQBAZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@]35C
ACDLabs 12.01O=C3OC4C1OC(=O)C25OC5CC(O)(C12C)C3C4C(=C)/C
OpenEye OEToolkits 1.7.0CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C
CACTVS 3.370CC(=C)[CH]1[CH]2OC(=O)[CH]1[C]3(O)C[CH]4O[C]45C(=O)O[CH]2[C]35C
OpenEye OEToolkits 1.7.0CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C
Name:(1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione;
PICROTOXIN
ChEMBL: CHEMBL47244
ZINC: ZINC000004098166
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).