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- ChemComp-EG8: N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: EG8
NameName: N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)propan-1-amine
Synonyms: N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin-3-yl)propan-1-amine

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Chemical information

Composition
Formula: C17H20N6 / Number of atoms: 43 / Formula weight: 308.381 / Formal charge: 0
Others

4v3u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EG8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4V3U
History
Create componentOct 21, 2014
Initial releaseDec 24, 2014
Modify synonymsJan 18, 2017
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 12.01n1ccc(nc1n2ccnc2)CCNCCCc3cccnc3
CACTVS 3.385C(CNCCc1ccnc(n1)n2ccnc2)Cc3cccnc3
OpenEye OEToolkits 1.7.6c1cc(cnc1)CCCNCCc2ccnc(n2)n3ccnc3

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SMILES CANONICAL

CACTVS 3.385C(CNCCc1ccnc(n1)n2ccnc2)Cc3cccnc3
OpenEye OEToolkits 1.7.6c1cc(cnc1)CCCNCCc2ccnc(n2)n3ccnc3

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InChI

InChI 1.03InChI=1S/C17H20N6/c1(3-15-4-2-8-19-13-15)7-18-9-5-16-6-10-21-17(22-16)23-12-11-20-14-23/h2,4,6,8,10-14,18H,1,3,5,7,9H2

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InChIKey

InChI 1.03XOWPXRYZDHLBEA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)propan-1-amine
OpenEye OEToolkits 1.7.6N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]-3-pyridin-3-yl-propan-1-amine

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PDB entries

Showing all 2 items

PDB-4d30:
Structure of rat neuronal nitric oxide synthase heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin- 3-yl)propan-1-amine

PDB-4v3u:
Structure of human nNOS R354A G357D mutant heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin-3-yl) propan-1-amine

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