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- ChemComp-JK5: 6-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difluoroethyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: JK5
NameName: 6-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C21H26ClF3N4O / Number of atoms: 56 / Formula weight: 442.906 / Formal charge: 0
Others

3svp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JK5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SVP
History
Create componentJul 25, 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 12.01Fc1cc(cc(Cl)c1)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3cc(F)cc(Cl)c3)c1
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cc(cc(c3)Cl)F)(F)F

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SMILES CANONICAL

CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3cc(F)cc(Cl)c3)c1
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3cc(cc(c3)Cl)F)(F)F

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InChI

InChI 1.03InChI=1S/C21H26ClF3N4O/c1-13-4-18(29-20(26)5-13)6-14-10-28-11-19(14)30-3-2-27-12-21(24,25)15-7-16(22)9-17(23)8-15/h4-5,7-9,14,19,27-28H,2-3,6,10-12H2,1H3,(H2,26,29)/t14-,19+/m1/s1

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InChIKey

InChI 1.03WCMZHGFWPJYQKM-KUHUBIRLSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.26-[[(3R,4R)-4-[2-[[2-(3-chloranyl-5-fluoranyl-phenyl)-2,2-bis(fluoranyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-3svp:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-chloro-5-fluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine

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