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- ChemComp-4V4: N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenyl)-N1,N2-dimeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4V4
NameName: N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenyl)-N1,N2-dimethylethane-1,2-diamine

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Chemical information

Composition
Formula: C18H26N4 / Number of atoms: 48 / Formula weight: 298.426 / Formal charge: 0
Others

4ugz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4V4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UGZ
History
Create componentMar 23, 2015
Modify nameMar 31, 2015
Initial releaseJun 24, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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

CACTVS 3.385CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(c2)N(C)CCNC

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SMILES CANONICAL

CACTVS 3.385CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(c2)N(C)CCNC

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InChI

InChI 1.03InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)

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InChIKey

InChI 1.03MIKRWQRFDGLBCF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N'-[3-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]phenyl]-N,N'-dimethyl-ethane-1,2-diamine

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PDB entries

Showing all 3 items

PDB-4ugh:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenyl)-N1,N2- dimethylethane-1,2-diamine

PDB-4ugz:
Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenyl)-N1, N2-dimethylethane-1,2-diamine

PDB-4uh7:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenyl)-N1, N2-dimethylethane-1,2-diamine

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