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- ChemComp-E2Z: 2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: E2Z
NameName: 2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine
Synonyms: 2-(2-(1H-Imidazol-1-yl)pyrimidin-4-yl)-n-(3-fluorophenethyl)ethan-1-amine

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Chemical information

Composition
Formula: C17H18FN5 / Number of atoms: 41 / Formula weight: 311.357 / Formal charge: 0
Others

4v3w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E2Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4V3W
History
Create componentOct 21, 2014
Initial releaseDec 24, 2014
Modify synonymsJan 18, 2017
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)CCNCCc2nc(ncc2)n3ccnc3
CACTVS 3.385Fc1cccc(CCNCCc2ccnc(n2)n3ccnc3)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCNCCc2ccnc(n2)n3ccnc3

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(CCNCCc2ccnc(n2)n3ccnc3)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCNCCc2ccnc(n2)n3ccnc3

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InChI

InChI 1.03InChI=1S/C17H18FN5/c18-15-3-1-2-14(12-15)4-7-19-8-5-16-6-9-21-17(22-16)23-11-10-20-13-23/h1-3,6,9-13,19H,4-5,7-8H2

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InChIKey

InChI 1.03ZPTNPJCYGBTULC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine
OpenEye OEToolkits 1.7.62-(3-fluorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]ethanamine

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PDB entries

Showing all 2 items

PDB-4d34:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N-(3- fluorophenethyl)ethan-1-amine

PDB-4v3w:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N-(3- fluorophenethyl)ethan-1-amine

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