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- ChemComp-E6I: ethyl 4-bromanyl-5-nitro-furan-2-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: E6I
NameName: ethyl 4-bromanyl-5-nitro-furan-2-carboxylate

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Chemical information

Composition
Formula: C7H6BrNO5 / Number of atoms: 20 / Formula weight: 264.03 / Formal charge: 0
Others

7xit

Type: non-polymer / PDB classification: HETAIN / Three letter code: E6I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XIT
History
Create componentApr 18, 2022
Initial releaseApr 27, 2022
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 3.385CCOC(=O)c1oc(c(Br)c1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7CCOC(=O)c1cc(c(o1)[N+](=O)[O-])Br

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1oc(c(Br)c1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7CCOC(=O)c1cc(c(o1)[N+](=O)[O-])Br

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InChI

InChI 1.03InChI=1S/C7H6BrNO5/c1-2-13-7(10)5-3-4(8)6(14-5)9(11)12/h3H,2H2,1H3

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InChIKey

InChI 1.03ISDYKCYQNXYVMQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xit:
Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester

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