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- ChemComp-4MN: 4-METHYLANILINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 4MN
NameName: 4-methylaniline

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Chemical information

Composition
Formula: C7H9N / Number of atoms: 17 / Formula weight: 107.153 / Formal charge: 0
Others

4bp3

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4MN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BP3
History
Create componentMay 23, 2013
Initial releaseJun 25, 2014
Modify descriptorSep 5, 2014
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

ACDLabs 12.01Nc1ccc(cc1)C
CACTVS 3.385Cc1ccc(N)cc1
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)N

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(N)cc1
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)N

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InChI

InChI 1.03InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3

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InChIKey

InChI 1.03RZXMPPFPUUCRFN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methylaniline
OpenEye OEToolkits 1.9.24-methylaniline

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PDB entries

Showing all 3 items

PDB-4bp3:
Crystal Structure of Plasmodium Falciparum Spermidine Synthase in Complex with DECARBOXYLATED S-ADENOSYLMETHIONINE5' AND 4- METHYLANILINE

PDB-7y0q:
Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82T/I263L in complex with p-toluidine

PDB-7y0r:
Crystal structure of the P450 BM3 heme domain mutant F87L/V78S/A184V in complex with N-imidazolyl-hexanoyl-L-phenylalanine, p-toluidine and hydroxylamine

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