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- ChemComp-5VD: methyl (1~{R},2~{R},4~{S})-2-methyl-2,4,5,7,10-pentakis(oxidanyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5VD
NameName: methyl (1~{R},2~{R},4~{S})-2-methyl-2,4,5,7,10-pentakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate

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Chemical information

Composition
Formula: C21H18O9 / Number of atoms: 48 / Formula weight: 414.362 / Formal charge: 0
Others

5f5n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5VD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F5N
History
Create componentDec 9, 2015
Initial releaseDec 21, 2016
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385COC(=O)[CH]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[CH](O)C[C]1(C)O
OpenEye OEToolkits 2.0.4CC1(CC(c2c(cc3c(c2O)C(=O)c4c(ccc(c4C3=O)O)O)C1C(=O)OC)O)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@@H]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@@]1(C)O
OpenEye OEToolkits 2.0.4C[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(ccc(c4C3=O)O)O)[C@H]1C(=O)OC)O)O

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InChI

InChI 1.03InChI=1S/C21H18O9/c1-21(29)6-11(24)12-7(16(21)20(28)30-2)5-8-13(18(12)26)19(27)15-10(23)4-3-9(22)14(15)17(8)25/h3-5,11,16,22-24,26,29H,6H2,1-2H3/t11-,16-,21+/m0/s1

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InChIKey

InChI 1.03ZBSRQGXAWDQXFX-SBOBAANCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4methyl (1~{R},2~{R},4~{S})-2-methyl-2,4,5,7,10-pentakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate

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PDB entries

Showing all 1 items

PDB-5f5n:
The structure of monooxygenase KstA11 in complex with NAD and its substrate

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