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- ChemComp-MSR: 4-(1H-IMIDAZOL-1-YL)PHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: MSR
NameName: 4-(1H-imidazol-1-yl)phenol

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Chemical information

Composition
Formula: C9H8N2O / Number of atoms: 20 / Formula weight: 160.173 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MSR / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 6, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 10.04n2ccn(c1ccc(O)cc1)c2
CACTVS 3.341Oc1ccc(cc1)n2ccnc2
OpenEye OEToolkits 1.5.0c1cc(ccc1n2ccnc2)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1)n2ccnc2
OpenEye OEToolkits 1.5.0c1cc(ccc1n2ccnc2)O

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InChI

InChI 1.03InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H

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InChIKey

InChI 1.03CYKCUAPYWQDIKR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(1H-imidazol-1-yl)phenol
OpenEye OEToolkits 1.5.04-imidazol-1-ylphenol

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PDB entries

Showing all 4 items

PDB-2orq:
Murine Inducible Nitric Oxide Synthase Oxygenase Domain (DELTA 114) 4-(imidazol-1-yl)phenol and piperonylamine Complex

PDB-3p0z:
Crystal structure of 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Burkholderia pseudomallei with cytidine and FOL955, 4-(1H-imidazol)-1-yl)phenol

PDB-3qhd:
Crystal structure of 2-C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE Synthase from BURKHOLDERIA PSEUDOMALLEI bound to CYTIDINE, FOL795 and FOL955

PDB-4m5r:
High-resolution influenza 2009 H1N1 endonuclease bound to 4-(1H-IMIDAZOL-1-YL)PHENOL

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