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- ChemComp-3XB: 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3XB
NameName: 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C21H27F3N4O / Number of atoms: 56 / Formula weight: 408.46 / Formal charge: 0
Others

3nlu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3XB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NLU
History
Create componentJun 25, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 12.01Fc1cccc(c1)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3cccc(F)c3)c1
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3)F)(F)F

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SMILES CANONICAL

CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3cccc(F)c3)c1
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3cccc(c3)F)(F)F

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InChI

InChI 1.03InChI=1S/C21H27F3N4O/c1-14-7-18(28-20(25)8-14)9-15-11-27-12-19(15)29-6-5-26-13-21(23,24)16-3-2-4-17(22)10-16/h2-4,7-8,10,15,19,26-27H,5-6,9,11-13H2,1H3,(H2,25,28)/t15-,19+/m1/s1

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InChIKey

InChI 1.03IRAITVAESBBILD-BEFAXECRSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.06-[[(3R,4R)-4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 2 items

PDB-3nlu:
Structure of endothelial nitric oxide synthase heme domain complexed with N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride

PDB-3nlx:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-fluorophenyl)ethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine

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