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- ChemComp-71S: 6-[(2S)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 71S
NameName: 6-[(2S)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyridin-3-yl}propyl]-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C22H28N6 / Number of atoms: 56 / Formula weight: 376.498 / Formal charge: 0
Others

4cu1

Type: non-polymer / PDB classification: HETAIN / Three letter code: 71S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CU1
History
Create componentMar 15, 2014
Initial releaseMay 7, 2014
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 12.01n1c(N)cc(cc1CCc2cc(cnc2)C(Cc3nc(N)cc(c3)C)CN)C
CACTVS 3.385Cc1cc(N)nc(CCc2cncc(c2)[CH](CN)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)C(Cc3cc(cc(n3)N)C)CN

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)[C@H](Cc3cc(cc(n3)N)C)CN

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InChI

InChI 1.03InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m1/s1

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InChIKey

InChI 1.03HKLFDCGBVFYQPQ-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(2S)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyridin-3-yl}propyl]-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.66-[2-[5-[(2S)-1-azanyl-3-(6-azanyl-4-methyl-pyridin-2-yl)propan-2-yl]pyridin-3-yl]ethyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 2 items

PDB-4ctx:
Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl) ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine

PDB-4cu1:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-[(2S)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyridin-3-yl}propyl]-4-methylpyridin-2-amine

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