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- ChemComp-IVU: 3-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-5-{2-[4-METHYL-6-(METHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: IVU
NameName: 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{2-[4-methyl-6-(methylamino)pyridin-2-yl]ethyl}benzonitrile

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Chemical information

Composition
Formula: C24H27N5 / Number of atoms: 56 / Formula weight: 385.505 / Formal charge: 0
Others

4d3m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IVU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D3M
History
Create componentOct 23, 2014
Initial releaseJan 14, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)CCc3nc(NC)cc(c3)C
CACTVS 3.385CNc1cc(C)cc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)n1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)NC)C

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SMILES CANONICAL

CACTVS 3.385CNc1cc(C)cc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)n1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)NC)C

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InChI

InChI 1.03InChI=1S/C24H27N5/c1-16-8-21(28-23(26)10-16)6-4-18-12-19(14-20(13-18)15-25)5-7-22-9-17(2)11-24(27-3)29-22/h8-14H,4-7H2,1-3H3,(H2,26,28)(H,27,29)

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InChIKey

InChI 1.03BRINXWNTHLFLSM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{2-[4-methyl-6-(methylamino)pyridin-2-yl]ethyl}benzonitrile
OpenEye OEToolkits 1.7.63-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]-5-[2-[4-methyl-6-(methylamino)pyridin-2-yl]ethyl]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-4d3m:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(2-(4-methyl-6-(methylamino)pyridin-2-yl)ethyl)benzonitrile

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