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- ChemComp-WIN: methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha... -

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Basic information

EntryDatabase: PDB chemical components / ID: WIN
NameName: methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
Synonyms: Bruceantin; Picras-3-en-21-oic acid; (11beta,12alpha,15beta)-15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester
Commentantitumor, antineoplastic*YM

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Chemical information

Composition
Formula: C28H36O11 / Number of atoms: 75 / Formula weight: 548.579 / Formal charge: 0
Others

3g71

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G71
History
Create componentFeb 16, 2009
Modify descriptorJun 4, 2011
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / ChEBI / KEGG_Ligand / Nikkaji / 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 12.01O=C(OC)C15OCC24C1C(OC(=O)\C=C(/C)C(C)C)C(=O)OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C5O)C
CACTVS 3.370COC(=O)[C]12OC[C]34[CH](C[CH]5C(=C(O)C(=O)C[C]5(C)[CH]3[CH](O)[CH]1O)C)OC(=O)[CH](OC(=O)C=C(C)C(C)C)[CH]24
OpenEye OEToolkits 1.7.0CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O

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SMILES CANONICAL

CACTVS 3.370COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)\C=C(C)\C(C)C)[C@@H]24
OpenEye OEToolkits 1.7.0CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O

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InChI

InChI 1.03InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1

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InChIKey

InChI 1.03IRQXZTBHNKVIRL-GOTQHHPNSA-N

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PDB entries

Showing all 1 items

PDB-3g71:
Co-crystal structure of Bruceantin bound to the large ribosomal subunit

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