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- ChemComp-7S7: 6-(3-amino-2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7S7
NameName: 6-(3-amino-2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-2-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

4ctv

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7S7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CTV
History
Create componentMar 15, 2014
Initial releaseMay 7, 2014
External linksUniChem / ChemSpider / PubChem / 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(cc1CCc2nc(ccc2)C(Cc3nc(N)cc(c3)C)CN)C
CACTVS 3.385Cc1cc(N)nc(CCc2cccc(n2)[CH](CN)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(n2)C(Cc3cc(cc(n3)N)C)CN

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N)nc(CCc2cccc(n2)[C@@H](CN)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(n2)[C@H](Cc3cc(cc(n3)N)C)CN

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InChI

InChI 1.03InChI=1S/C22H28N6/c1-14-8-18(27-21(24)10-14)7-6-17-4-3-5-20(26-17)16(13-23)12-19-9-15(2)11-22(25)28-19/h3-5,8-11,16H,6-7,12-13,23H2,1-2H3,(H2,24,27)(H2,25,28)/t16-/m1/s1

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InChIKey

InChI 1.03HDTLSUGSWFASAI-MRXNPFEDSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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