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- ChemComp-1MR: N-METHYLANILINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 1MR
NameName: N-methylaniline

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Chemical information

Composition
Formula: C7H9N / Number of atoms: 17 / Formula weight: 107.153 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1MR / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 13, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 10.04N(c1ccccc1)C
CACTVS 3.341CNc1ccccc1
OpenEye OEToolkits 1.5.0CNc1ccccc1

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SMILES CANONICAL

CACTVS 3.341CNc1ccccc1
OpenEye OEToolkits 1.5.0CNc1ccccc1

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InChI

InChI 1.03InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3

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InChIKey

InChI 1.03AFBPFSWMIHJQDM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-methylaniline
OpenEye OEToolkits 1.5.0N-methylaniline

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PDB entries

Showing all 1 items

PDB-2otz:
N-methylaniline in complex with T4 Lysozyme L99A

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