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BioLiP

PDB CCD ID: KWT
Number of entries in BioLiP: 4
Chemical formula: C23 H24 O8
InChI: InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
InChIKey: QDLHCMPXEPAAMD-QAIWCSMKSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C3c2occ1C(=O)OC(C(c12)(C5=C3C4C(C(=O)CC4)(C)CC5OC(=O)C)C)COC
CACTVS 3.341COC[CH]1OC(=O)c2coc3C(=O)C4=C([CH](C[C]5(C)[CH]4CCC5=O)OC(C)=O)[C]1(C)c23
OpenEye OEToolkits 1.5.0CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@@]4(c5c(coc5C3=O)C(=O)O[C@@H]4COC)C)C
CACTVS 3.341COC[C@H]1OC(=O)c2coc3C(=O)C4=C([C@@H](C[C@@]5(C)[C@H]4CCC5=O)OC(C)=O)[C@]1(C)c23
OpenEye OEToolkits 1.5.0CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(c5c(coc5C3=O)C(=O)OC4COC)C)C
Name:(1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4, 3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE;
[1S-(1A,6BA,9AB,11A,11BB)]-11-(ACETYLOXY)-1,6B,7,8,9A,10,11,11B-OCTAHYDRO-1-(METHOXYMETHLY) -9A,11B-DIMETHYL-3H-FURO[4,3,2-DE]INDENL[4,5-H]-2-BENZOPYRAN-3,6,9,TRIONE;
WORTMANNIN
ChEMBL: CHEMBL428496
DrugBank: DB08059
ZINC: ZINC000001619592
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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