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- ChemComp-3XE: (4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3XE
NameName: (4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine

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Chemical information

Composition
Formula: C21H32F2N4O / Number of atoms: 60 / Formula weight: 394.502 / Formal charge: 0
Others

3nm0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3XE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NM0
History
Create componentJun 22, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01FC(F)(c1ccccc1)CNCCOC2C(CNC2)CC3N=C(N)CC(C)C3
CACTVS 3.370C[CH]1C[CH](C[CH]2CNC[CH]2OCCNCC(F)(F)c3ccccc3)N=C(N)C1
OpenEye OEToolkits 1.7.0CC1CC(N=C(C1)N)CC2CNCC2OCCNCC(c3ccccc3)(F)F

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SMILES CANONICAL

CACTVS 3.370C[C@H]1C[C@@H](C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccccc3)N=C(N)C1
OpenEye OEToolkits 1.7.0C[C@H]1C[C@H](N=C(C1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3ccccc3)(F)F

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InChI

InChI 1.03InChI=1S/C21H32F2N4O/c1-15-9-18(27-20(24)10-15)11-16-12-26-13-19(16)28-8-7-25-14-21(22,23)17-5-3-2-4-6-17/h2-6,15-16,18-19,25-26H,7-14H2,1H3,(H2,24,27)/t15-,16+,18-,19-/m0/s1

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InChIKey

InChI 1.03DAHQXGAQQOLJFX-NBMJBFSESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine
OpenEye OEToolkits 1.7.0(2S,4S)-2-[[(3R,4R)-4-[2-[(2,2-difluoro-2-phenyl-ethyl)amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-2,3,4,5-tetrahydropyridin-6-amine

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PDB entries

Showing all 1 items

PDB-3nm0:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-phenylethylamino)ethoxy) pyrrolidin-3-yl)methyl)-4-methyl-3,4,5,6-tetrahydropyridin-2-amine

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