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- ChemComp-Q83: 7-(6-nitro-2,3-dihydroindol-1-yl)-7-oxidanylidene-heptanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: Q83
NameName: 7-(6-nitro-2,3-dihydroindol-1-yl)-7-oxidanylidene-heptanoic acid

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Chemical information

Composition
Formula: C15H18N2O5 / Number of atoms: 40 / Formula weight: 306.314 / Formal charge: 0
Others

8h3e

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q83 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8H3E
History
Create componentOct 14, 2022
Other modificationOct 17, 2022
Initial releaseMar 22, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385OC(=O)CCCCCC(=O)N1CCc2ccc(cc12)[N](=O)=O
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1N(=O)=O)N(CC2)C(=O)CCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCCCC(=O)N1CCc2ccc(cc12)[N](=O)=O
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1N(=O)=O)N(CC2)C(=O)CCCCCC(=O)O

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InChI

InChI 1.06InChI=1S/C15H18N2O5/c18-14(4-2-1-3-5-15(19)20)16-9-8-11-6-7-12(17(21)22)10-13(11)16/h6-7,10H,1-5,8-9H2,(H,19,20)

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InChIKey

InChI 1.06YZWRRAZXWGNXFP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8h3e:
Complex structure of a small molecule (SPC-14) bound SARS-CoV-2 spike protein, closed state

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