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- ChemComp-5MP: 5-METHYLPYRROLE -

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Basic information

EntryDatabase: PDB chemical components / ID: 5MP
NameName: 5-methylpyrrole

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Chemical information

Composition
Formula: C5H7N / Number of atoms: 13 / Formula weight: 81.116 / Formal charge: 0
Others

1li6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5MP / Model coordinates PDB-ID: 1LI6
History
Create componentApr 18, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / DrugBank / Nikkaji / 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 10.04c1cc(cn1)C
CACTVS 3.341Cc1c[nH]cc1
OpenEye OEToolkits 1.5.0Cc1cc[nH]c1

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SMILES CANONICAL

CACTVS 3.341Cc1c[nH]cc1
OpenEye OEToolkits 1.5.0Cc1cc[nH]c1

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InChI

InChI 1.03InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3

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InChIKey

InChI 1.03FEKWWZCCJDUWLY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-methyl-1H-pyrrole
OpenEye OEToolkits 1.5.03-methyl-1H-pyrrole

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PDB entries

Showing all 1 items

PDB-1li6:
T4 lysozyme mutant L99A/M102Q bound by 5-methylpyrrole

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