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- ChemComp-6J1: 2,6-Dinitro-p-cresol -

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Basic information

EntryDatabase: PDB chemical components / ID: 6J1
NameName: 2,6-Dinitro-p-cresol

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Chemical information

Composition
Formula: C7H6N2O5 / Number of atoms: 20 / Formula weight: 198.133 / Formal charge: 0
Others

5l4f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6J1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L4F
History
Create componentMay 25, 2016
Other modificationJun 2, 2016
Initial releaseOct 5, 2016
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 3.385Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 2.0.5Cc1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 2.0.5Cc1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3

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InChIKey

InChI 1.03HOYRZHJJAHRMLL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.54-methyl-2,6-dinitro-phenol

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PDB entries

Showing all 1 items

PDB-5l4f:
Crystal Structure of Human Transthyretin in Complex with 2,6-Dinitro-p-cresol (DNPC)

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