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- ChemComp-6J0: N-[2-(3-fluorophenyl)ethyl]-N'-[2-(1H-imidazol-1-yl)pyrimidin-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6J0
NameName: N-[2-(3-fluorophenyl)ethyl]-N'-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethane-1,2-diamine
Synonyms: (N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3-fluorophenethyl)ethane-1,2-diamine

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Chemical information

Composition
Formula: C17H19FN6 / Number of atoms: 43 / Formula weight: 326.371 / Formal charge: 0
Others

4d33

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6J0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D33
History
Create componentOct 21, 2014
Initial releaseDec 24, 2014
Modify synonymsJun 5, 2020
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 12.01Fc1cccc(c1)CCNCCNc2nc(ncc2)n3ccnc3
CACTVS 3.385Fc1cccc(CCNCCNc2ccnc(n2)n3ccnc3)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCNCCNc2ccnc(n2)n3ccnc3

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(CCNCCNc2ccnc(n2)n3ccnc3)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCNCCNc2ccnc(n2)n3ccnc3

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InChI

InChI 1.03InChI=1S/C17H19FN6/c18-15-3-1-2-14(12-15)4-6-19-8-9-21-16-5-7-22-17(23-16)24-11-10-20-13-24/h1-3,5,7,10-13,19H,4,6,8-9H2,(H,21,22,23)

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InChIKey

InChI 1.03YCRYBRYYCUMKOD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(3-fluorophenyl)ethyl]-N'-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethane-1,2-diamine
OpenEye OEToolkits 1.7.6N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine

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PDB entries

Showing all 2 items

PDB-4d33:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with (N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3- fluorophenethyl)ethane-1,2-diamine

PDB-4d3b:
Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3- fluorophenethyl)ethane-1,2-diamine

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