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- ChemComp-S7K: (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: S7K
NameName: (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C22H26N4 / Number of atoms: 52 / Formula weight: 346.469 / Formal charge: 0
Others

4ctt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S7K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CTT
History
Create componentMar 17, 2014
Other modificationMar 18, 2014
Other modificationMar 20, 2014
Initial releaseMay 7, 2014
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(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C
CACTVS 3.385Cc1ccnc(CCc2cccc(c2)[CH](N)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)N

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SMILES CANONICAL

CACTVS 3.385Cc1ccnc(CCc2cccc(c2)[C@@H](N)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)CCc2cccc(c2)[C@H](Cc3cc(cc(n3)N)C)N

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InChI

InChI 1.03InChI=1S/C22H26N4/c1-15-8-9-25-19(10-15)7-6-17-4-3-5-18(13-17)21(23)14-20-11-16(2)12-22(24)26-20/h3-5,8-13,21H,6-7,14,23H2,1-2H3,(H2,24,26)/t21-/m0/s1

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InChIKey

InChI 1.03NRRPWROZZNIOKD-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(2S)-2-amino-2-{3-[2-(4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.66-[(2S)-2-azanyl-2-[3-[2-(4-methylpyridin-2-yl)ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 2 items

PDB-4ctt:
Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine

PDB-4ctz:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine

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