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- ChemComp-KWT: (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9... -

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Basic information

EntryDatabase: PDB chemical components / ID: KWT
NameName: (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,
Synonyms: [1S-(1A,6BA,9AB,11A,11BB)]-11-(ACETYLOXY)-1,6B,7,8,9A,10,11,11B-OCTAHYDRO-1-(METHOXYMETHLY)

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Chemical information

Composition
Formula: C23H24O8 / Number of atoms: 55 / Formula weight: 428.432 / Formal charge: 0
Others

1e7u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KWT / Model coordinates PDB-ID: 1E7U
History
Create componentSep 11, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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)OC1CC2(C(CCC2=O)C3=C1C4(c5c(coc5C3=O)C(=O)OC4COC)C)C

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SMILES CANONICAL

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)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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03QDLHCMPXEPAAMD-QAIWCSMKSA-N

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PDB entries

Showing all 4 items

PDB-1e7u:
Structure determinants of phosphoinositide 3-kinase inhibition by wortmannin, LY294002, quercetin, myricetin and staurosporine

PDB-3d5x:
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with wortmannin.

PDB-3hhm:
Crystal structure of p110alpha H1047R mutant in complex with niSH2 of p85alpha and the drug wortmannin

PDB-7otv:
DNA-PKcs in complex with wortmannin

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