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- ChemComp-3QU: 4-(4-nitrobenzyl)pyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: 3QU
NameName: 4-(4-nitrobenzyl)pyridine

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Chemical information

Composition
Formula: C12H10N2O2 / Number of atoms: 26 / Formula weight: 214.22 / Formal charge: 0
Others

3qu8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3QU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QU8
History
Create componentFeb 25, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / CompTox / HMDB / NMRShiftDB / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 12.01[O-][N+](=O)c1ccc(cc1)Cc2ccncc2
CACTVS 3.370[O-][N+](=O)c1ccc(Cc2ccncc2)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1Cc2ccncc2)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370[O-][N+](=O)c1ccc(Cc2ccncc2)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1Cc2ccncc2)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2

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InChIKey

InChI 1.03MNHKUCBXXMFQDM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-nitrobenzyl)pyridine
OpenEye OEToolkits 1.7.04-[(4-nitrophenyl)methyl]pyridine

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PDB entries

Showing all 1 items

PDB-3qu8:
Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with the inhibitor 4-(4-Nitrobenzyl)pyridine.

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