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- ChemComp-PRY: 2-PROPYL-ANILINE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PRY
NameName: 2-propyl-aniline

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Chemical information

Composition
Formula: C9H13N / Number of atoms: 23 / Formula weight: 135.206 / Formal charge: 0
Others

1owy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PRY / Model coordinates PDB-ID: 1OWY
History
Create componentApr 1, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChemicalBook / CompTox / DrugBank / NMRShiftDB / Nikkaji / PubChem / 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 10.04Nc1ccccc1CCC
CACTVS 3.341CCCc1ccccc1N
OpenEye OEToolkits 1.5.0CCCc1ccccc1N

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SMILES CANONICAL

CACTVS 3.341CCCc1ccccc1N
OpenEye OEToolkits 1.5.0CCCc1ccccc1N

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InChI

InChI 1.03InChI=1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3

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InChIKey

InChI 1.03WKURVXXDGMYSDP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-propylaniline
OpenEye OEToolkits 1.5.02-propylaniline

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PDB entries

Showing all 1 items

PDB-1owy:
T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 2-Propyl-Aniline

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