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- ChemComp-S84: N1-(3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(TRIFLUOROMETHYL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: S84
NameName: N1-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)-5-(trifluoromethyl)phenyl)-N1,N2-dimethylethane-1,2-diamine

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Chemical information

Composition
Formula: C19H25F3N4 / Number of atoms: 51 / Formula weight: 366.424 / Formal charge: 0
Others

4uh2

Type: non-polymer / PDB classification: HETAIN / Three letter code: S84 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UH2
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(CCc2cc(C)cc(N)n2)cc(c1)C(F)(F)F
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCNC)C(F)(F)F

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C19H25F3N4/c1-13-8-16(25-18(23)9-13)5-4-14-10-15(19(20,21)22)12-17(11-14)26(3)7-6-24-2/h8-12,24H,4-7H2,1-3H3,(H2,23,25)

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InChIKey

InChI 1.03HEAUHZMVJKXAQR-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4uh2:
Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(trifluoromethyl)phenyl)-N1,N2-dimethylethane-1,2-diamine

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