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- ChemComp-VRV: 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VRV
NameName: 6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile

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Chemical information

Composition
Formula: C18H11BrN2O2 / Number of atoms: 34 / Formula weight: 367.196 / Formal charge: 0
Others

2obj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VRV / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2OBJ
History
Create componentDec 20, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / DrugBank / 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 10.04N#CC2=C(C=C(c1cc(Br)ccc1O)NC2=O)c3ccccc3
CACTVS 3.341Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2=C(C(=O)NC(=C2)c3cc(ccc3O)Br)C#N

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2=C(C(=O)NC(=C2)c3cc(ccc3O)Br)C#N

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InChI

InChI 1.03InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)

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InChIKey

InChI 1.03SVSYJTYGPLVUOZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile
OpenEye OEToolkits 1.5.06-(5-bromo-2-hydroxy-phenyl)-2-oxo-4-phenyl-1H-pyridine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-2obj:
Crystal structure of human PIM-1 Kinase in complex with inhibitor

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