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- ChemComp-WUD: ingenol-3-angelate -

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Basic information

EntryDatabase: PDB chemical components / ID: WUD
NameName: ingenol-3-angelate
Synonyms: ingenol mebutate; (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10] ...Synonyms: ingenol mebutate; (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl (2Z)-2-methylbut-2-enoate

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Chemical information

Composition
Formula: C25H34O6 / Number of atoms: 65 / Formula weight: 430.534 / Formal charge: 0
Others

7ko6

Type: non-polymer / PDB classification: HETAIN / Three letter code: WUD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KO6
History
Create componentNov 15, 2020
Modify synonymsMar 13, 2021
Initial releaseMay 4, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DailyMed / GtoPharmacology / NMRShiftDB / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01C[C@H]=C(C(=O)OC3C4(C(O)C(CO)=CC1C(C4(C(CC2C1C2(C)C)C)C=C3C)=O)O)C
CACTVS 3.385CC=C(C)C(=O)O[CH]1C(=C[C]23[CH](C)C[CH]4[CH]([CH](C=C(CO)[CH](O)[C]12O)C3=O)C4(C)C)C
OpenEye OEToolkits 2.0.7CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C

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SMILES CANONICAL

CACTVS 3.385C/C=C(/C)C(=O)O[C@H]1C(=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]12O)C3=O)C4(C)C)C
OpenEye OEToolkits 2.0.7C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C

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InChI

InChI 1.03InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1

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InChIKey

InChI 1.03VDJHFHXMUKFKET-WDUFCVPESA-N

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PDB entries

Showing all 1 items

PDB-7ko6:
C1B domain of Protein kinase C in complex with ingenol-3-angelate and phosphocholine

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