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- ChemComp-S8F: 3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: S8F
NameName: 3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine
Synonyms: N-(2-(1H-IMIDAZOL-1-YL)-4-PYRIMIDYLMETHYL)-3-(3-FLUOROPHENYL)PROPAN-1-AMINE

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Chemical information

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

4v3v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S8F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4V3V
History
Create componentOct 21, 2014
Modify synonymsOct 22, 2014
Initial releaseDec 24, 2014
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 12.01Fc1cccc(c1)CCCNCc2nc(ncc2)n3ccnc3
CACTVS 3.385Fc1cccc(CCCNCc2ccnc(n2)n3ccnc3)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCCNCc2ccnc(n2)n3ccnc3

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(CCCNCc2ccnc(n2)n3ccnc3)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCCNCc2ccnc(n2)n3ccnc3

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InChI

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

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InChIKey

InChI 1.03MFPWDFATUAKLEA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine
OpenEye OEToolkits 1.7.63-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine

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PDB entries

Showing all 1 items

PDB-4v3v:
Structure of rat neuronal nitric oxide synthase heme domain in complex with N-(2-(1H-imidazol-1-yl)-4-pyrimidylmethyl)-3-(3- fluorophenyl)propan-1-amine

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