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- ChemComp-KMI: 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: KMI
NameName: 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine

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Chemical information

Composition
Formula: C14H17N3 / Number of atoms: 34 / Formula weight: 227.305 / Formal charge: 0
Others

7tsa

Type: non-polymer / PDB classification: HETAIN / Three letter code: KMI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TSA
History
Create componentFeb 4, 2022
Initial releaseJul 13, 2022
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 12.01Cc1cc(nc(N)c1)c1cccc(CNC)c1
CACTVS 3.385CNCc1cccc(c1)c2cc(C)cc(N)n2
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)c2cccc(c2)CNC

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SMILES CANONICAL

CACTVS 3.385CNCc1cccc(c1)c2cc(C)cc(N)n2
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)c2cccc(c2)CNC

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InChI

InChI 1.03InChI=1S/C14H17N3/c1-10-6-13(17-14(15)7-10)12-5-3-4-11(8-12)9-16-2/h3-8,16H,9H2,1-2H3,(H2,15,17)

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InChIKey

InChI 1.03QVLCJJWOAMFHSP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine
OpenEye OEToolkits 2.0.74-methyl-6-[3-(methylaminomethyl)phenyl]pyridin-2-amine

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PDB entries

Showing all 6 items

PDB-7ts6:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine

PDB-7tsa:
Structure of rat neuronal nitric oxide synthase R349A/H692F mutant heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine

PDB-7tsi:
Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine

PDB-9cvi:
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine dihydrochloride

PDB-9cvs:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine dihydrochloride

PDB-9cw2:
Structure of human endothelial nitric oxide synthase heme domain bound with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine dihydrochloride

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