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- ChemComp-MR3: 1-METHYL-1H-PYRROLE -

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Basic information

EntryDatabase: PDB chemical components / ID: MR3
NameName: 1-methyl-1H-pyrrole

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Chemical information

Composition
Formula: C5H7N / Number of atoms: 13 / Formula weight: 81.116 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MR3 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 13, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / NMRShiftDB / 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 10.04c1cccn1C
CACTVS 3.341Cn1cccc1
OpenEye OEToolkits 1.5.0Cn1cccc1

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SMILES CANONICAL

CACTVS 3.341Cn1cccc1
OpenEye OEToolkits 1.5.0Cn1cccc1

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InChI

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

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InChIKey

InChI 1.03OXHNLMTVIGZXSG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-methyl-1H-pyrrole
OpenEye OEToolkits 1.5.01-methylpyrrole

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PDB entries

Showing all 1 items

PDB-2ou0:
1-methylpyrrole in complex with T4 Lysozyme L99A

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