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- ChemComp-231: 4-PHENYL-1H-IMIDAZOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: 231
NameName: 4-phenyl-1H-imidazole

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Chemical information

Composition
Formula: C9H8N2 / Number of atoms: 19 / Formula weight: 144.173 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 231 / Ideal coordinates details: Corina V3.40
History
Create componentMay 3, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseMar 15, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / 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 10.04n2c(c1ccccc1)cnc2
CACTVS 3.341[nH]1cnc(c1)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c[nH]cn2

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SMILES CANONICAL

CACTVS 3.341[nH]1cnc(c1)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c[nH]cn2

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InChI

InChI 1.03InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)

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InChIKey

InChI 1.03XHLKOHSAWQPOFO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-phenyl-1H-imidazole
OpenEye OEToolkits 1.5.04-phenyl-1H-imidazole

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PDB entries

Showing all 3 items

PDB-5phe:
PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09453a

PDB-8abo:
Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a fragment

PDB-8rtv:
Crystal structure of CYP154E1 from Thermobifida fusca YX in complex with 4-Phenylimidazole

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