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- ChemComp-S85: N1-(3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-FLUOROPHENYL)-N1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: S85
NameName: N1-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)-5-fluorophenyl)-N1,N2-dimethylethane-1,2-diamine

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Chemical information

Composition
Formula: C18H25FN4 / Number of atoms: 48 / Formula weight: 316.416 / Formal charge: 0
Others

4uh3

Type: non-polymer / PDB classification: HETAIN / Three letter code: S85 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UH3
History
Create componentMar 23, 2015
Initial releaseJul 15, 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)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)N(C)CCNC

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SMILES CANONICAL

CACTVS 3.385CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)N(C)CCNC

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InChI

InChI 1.03InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)23(3)7-6-21-2/h8-12,21H,4-7H2,1-3H3,(H2,20,22)

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InChIKey

InChI 1.03ZVNKMLXKHZSKMN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N'-[3-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]-5-fluoranyl-phenyl]-N,N'-dimethyl-ethane-1,2-diamine

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PDB entries

Showing all 2 items

PDB-4uh3:
Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5- fluorophenyl)-N1,N2-dimethylethane-1,2-diamine

PDB-4uh9:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5- fluorophenyl)-N1,N2-dimethylethane-1,2-diamine

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