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- ChemComp-7F5: 3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7F5
NameName: 3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine

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Chemical information

Composition
Formula: C19H22FN5 / Number of atoms: 47 / Formula weight: 339.41 / Formal charge: 0
Others

4d32

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7F5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D32
History
Create componentOct 21, 2014
Initial releaseDec 24, 2014
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / 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 12.01Fc1cccc(c1)CCCNCCc2nc(ncc2)n3c(cnc3)C
CACTVS 3.385Cc1cncn1c2nccc(CCNCCCc3cccc(F)c3)n2
OpenEye OEToolkits 1.7.6Cc1cncn1c2nccc(n2)CCNCCCc3cccc(c3)F

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SMILES CANONICAL

CACTVS 3.385Cc1cncn1c2nccc(CCNCCCc3cccc(F)c3)n2
OpenEye OEToolkits 1.7.6Cc1cncn1c2nccc(n2)CCNCCCc3cccc(c3)F

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InChI

InChI 1.03InChI=1S/C19H22FN5/c1-15-13-22-14-25(15)19-23-11-8-18(24-19)7-10-21-9-3-5-16-4-2-6-17(20)12-16/h2,4,6,8,11-14,21H,3,5,7,9-10H2,1H3

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InChIKey

InChI 1.03XNNXUOKGLOGLRV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
OpenEye OEToolkits 1.7.63-(3-fluorophenyl)-N-[2-[2-(5-methylimidazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine

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PDB entries

Showing all 2 items

PDB-4d32:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-(3-fluorophenyl)-N-2-(2-(5-methyl-1H-imidazol-1-yl) pyrimidin-4-yl)ethylpropan-1-amine

PDB-4d3a:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3-(3-fluorophenyl)-N-2-(2-(5-methyl-1H-imidazol-1-yl) pyrimidin-4-yl)ethylpropan-1-amine

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