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- ChemComp-E81: [4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: E81
NameName: [4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylate

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Chemical information

Composition
Formula: C12H9NO5S / Number of atoms: 28 / Formula weight: 279.269 / Formal charge: 0
Others

7xiu

Type: non-polymer / PDB classification: HETAIN / Three letter code: E81 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XIU
History
Create componentApr 19, 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 3.385OCc1ccc(OC(=O)c2sc(cc2)[N+]([O-])=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CO)OC(=O)c2ccc(s2)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385OCc1ccc(OC(=O)c2sc(cc2)[N+]([O-])=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CO)OC(=O)c2ccc(s2)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C12H9NO5S/c14-7-8-1-3-9(4-2-8)18-12(15)10-5-6-11(19-10)13(16)17/h1-6,14H,7H2

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InChIKey

InChI 1.03OFKWTDNFZOSQNL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

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

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