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- ChemComp-S90: N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-fluorophenyl)-N1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: S90
NameName: N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-fluorophenyl)-N1-cyclopropyl-N2-methylethane-1,2-diamine

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Chemical information

Composition
Formula: C20H27FN4 / Number of atoms: 52 / Formula weight: 342.454 / Formal charge: 0
Others

4ugl

Type: non-polymer / PDB classification: HETAIN / Three letter code: S90 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UGL
History
Create componentMar 22, 2015
Initial releaseJun 24, 2015
External linksUniChem / ChemSpider / 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(C1CC1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)N(CCNC)C3CC3

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SMILES CANONICAL

CACTVS 3.385CNCCN(C1CC1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)N(CCNC)C3CC3

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InChI

InChI 1.03InChI=1S/C20H27FN4/c1-14-9-17(24-20(22)10-14)4-3-15-11-16(21)13-19(12-15)25(8-7-23-2)18-5-6-18/h9-13,18,23H,3-8H2,1-2H3,(H2,22,24)

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InChIKey

InChI 1.03CZBLKBKVAIKTJH-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'-cyclopropyl-N-methyl-ethane-1,2-diamine

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PDB entries

Showing all 1 items

PDB-4ugl:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-fluorophenyl)-N1- cyclopropyl-N2-methylethane-1,2-diamine

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