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- ChemComp-7WU: methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-2,4b,7,7,10a,12,12a-hep... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7WU
NameName: methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-2,4b,7,7,10a,12,12a-heptamethyl-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene)-4a,5,6a,9,10,10b-hexahydronaphtho[1,2-h]isochromene-2-carboxylate

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Chemical information

Composition
Formula: C26H34O8 / Number of atoms: 68 / Formula weight: 474.543 / Formal charge: 0
Others

5wqh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7WU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WQH
History
Create componentJan 31, 2017
Initial releaseJul 26, 2017
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

CACTVS 3.385COC(=O)[C]1(C)OC(=O)[CH]2[C]3(C)[CH](O)C(=O)[CH]4C(C)(C)C(=O)CC[C]4(C)[CH]3C=C(C)[C]2(C)C1=O
OpenEye OEToolkits 2.0.6CC1=CC2C3(CCC(=O)C(C3C(=O)C(C2(C4C1(C(=O)C(OC4=O)(C)C(=O)OC)C)C)O)(C)C)C

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@@]1(C)OC(=O)[C@@H]2[C@@]3(C)[C@H](O)C(=O)[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3C=C(C)[C@@]2(C)C1=O
OpenEye OEToolkits 2.0.6CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3C(=O)[C@H]([C@@]2([C@@H]4[C@@]1(C(=O)[C@@](OC4=O)(C)C(=O)OC)C)C)O)(C)C)C

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InChI

InChI 1.03InChI=1S/C26H34O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h11,13,16-18,29H,9-10H2,1-8H3/t13-,16+,17-,18+,23-,24+,25-,26-/m0/s1

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InChIKey

InChI 1.03MLBMGTVSKMSTNI-MVORVNTJSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6methyl (2~{S},4~{a}~{R},4~{b}~{S},5~{S},6~{a}~{S},10~{a}~{S},10~{b}~{S},12~{a}~{S})-2,4~{b},7,7,10~{a},12,12~{a}-heptamethyl-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene)-4~{a},5,6~{a},9,10,10~{b}-hexahydronaphtho[1,2-h]isochromene-2-carboxylate

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PDB entries

Showing all 1 items

PDB-5wqh:
Structure of fungal meroterpenoid isomerase Trt14 complexed with substrate analog and endo-terretonin D

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