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- ChemComp-59R: 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 59R
NameName: 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine

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Chemical information

Composition
Formula: C20H27FN4O / Number of atoms: 53 / Formula weight: 358.453 / Formal charge: 0
Others

3nny

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 59R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NNY
History
Create componentJun 30, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)ccc3
CACTVS 3.370Nc1cccc(C[CH]2CNC[CH]2OCCNCCc3cccc(F)c3)n1
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)CCNCCOC2CNCC2Cc3cccc(n3)N

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SMILES CANONICAL

CACTVS 3.370Nc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc3cccc(F)c3)n1
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)CCNCCO[C@H]2CNC[C@H]2Cc3cccc(n3)N

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InChI

InChI 1.03InChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m1/s1

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InChIKey

InChI 1.03LRTPFJLYXDIXQR-APWZRJJASA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3nny:
Structure of rat neuronal nitric oxide synthase heme domain complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)ethoxy)pyrrolidin-3-yl)methyl)pyridin-2-amine

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