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- ChemComp-E6A: (2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxidanylidene)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: E6A
NameName: (2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxidanylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-dihydronaphthalene-1,4-dione

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Chemical information

Composition
Formula: C20H13BrO5 / Number of atoms: 39 / Formula weight: 413.218 / Formal charge: 0
Others

5eai

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E6A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EAI
History
Create componentOct 20, 2015
Initial releaseFeb 17, 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 3.385O[CH]1[CH]([CH]2[CH](Br)C(=O)c3ccccc3C2=O)C(=O)c4ccccc4C1=O
OpenEye OEToolkits 2.0.4c1ccc2c(c1)C(=O)C(C(C2=O)O)C3C(C(=O)c4ccccc4C3=O)Br

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1[C@@H]([C@@H]2[C@H](Br)C(=O)c3ccccc3C2=O)C(=O)c4ccccc4C1=O
OpenEye OEToolkits 2.0.4c1ccc2c(c1)C(=O)[C@@H]([C@H](C2=O)O)[C@@H]3[C@@H](C(=O)c4ccccc4C3=O)Br

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InChI

InChI 1.03InChI=1S/C20H13BrO5/c21-15-13(16(22)9-5-1-3-7-11(9)18(15)24)14-17(23)10-6-2-4-8-12(10)19(25)20(14)26/h1-8,13-15,20,26H/t13-,14+,15+,20-/m1/s1

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InChIKey

InChI 1.03OKRIVCINKCLENI-OHNQJVKOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxidanylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-dihydronaphthalene-1,4-dione

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PDB entries

Showing all 1 items

PDB-5eai:
Crystal Structure of NAD(P)H dehydrogenase, quinone 1 complexed with a chemotherapeutic naphthoquinone E6a

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