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- ChemComp-RW1: 4-phenylpyrimidine -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: RW1
NameName: 4-phenylpyrimidine / Synonyms: 6-phenylpyrimidine

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Chemical information

Composition
Formula: C10H8N2 / Number of atoms: 20 / Formula weight: 156.184 / Formal charge: 0
Others

3b9s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RW1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B9S
History
Create componentNov 30, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 10.04n1ccc(nc1)c2ccccc2
CACTVS 3.341c1ccc(cc1)c2ccncn2
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccncn2

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SMILES CANONICAL

CACTVS 3.341c1ccc(cc1)c2ccncn2
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccncn2

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InChI

InChI 1.03InChI=1S/C10H8N2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-8H

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InChIKey

InChI 1.03MKLQPIYLZMLAER-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-phenylpyrimidine
OpenEye OEToolkits 1.5.04-phenylpyrimidine

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PDB entries

Showing all 3 items

PDB-3b9s:
Macrophage Migration Inhibitory Factor (MIF) complexed with Inhibitor, 4-IPP.

PDB-3kan:
D-dopachrome tautomerase (D-DT)/macrophage migration inhibitory factor 2 (MIF2) complexed with inhibitor 4-IPP

PDB-3ker:
D-Dopachrome tautomerase (D-DT)/ macrophage migration inhibitory factor 2 (MIF2) complexed with inhibitor 4-IPP

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