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- ChemComp-WTS: Phorbol 12,13-dibutyrate -

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Basic information

EntryDatabase: PDB chemical components / ID: WTS
NameName: Phorbol 12,13-dibutyrate
Synonyms: (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate

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Chemical information

Composition
Formula: C28H40O8 / Number of atoms: 76 / Formula weight: 504.612 / Formal charge: 0
Others

7knj

Type: non-polymer / PDB classification: HETAIN / Three letter code: WTS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KNJ
History
Create componentNov 11, 2020
Modify synonymsMar 13, 2021
Initial releaseMay 4, 2022
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / KEGG_Ligand / Nikkaji / PubChem / Rhea / 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 12.01CC4=CC1C(CC(CO)=CC2C1(O)C(C(C3(C2C3(C)C)OC(=O)CCC)OC(CCC)=O)C)(C4=O)O
CACTVS 3.385CCCC(=O)O[CH]1[CH](C)[C]2(O)[CH](C=C(CO)C[C]3(O)[CH]2C=C(C)C3=O)[CH]4C(C)(C)[C]14OC(=O)CCC
OpenEye OEToolkits 2.0.7CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCC)O)C

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SMILES CANONICAL

CACTVS 3.385CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)CCC
OpenEye OEToolkits 2.0.7CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C

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InChI

InChI 1.03InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1

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InChIKey

InChI 1.03BQJRUJTZSGYBEZ-YVQNUNKESA-N

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PDB entries

Showing all 1 items

PDB-7knj:
C1B domain of Protein kinase C in complex with Phorbol ester and Phosphatidylcholine

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