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- ChemComp-08R: 6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 08R
NameName: 6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C21H30N4O2 / Number of atoms: 57 / Formula weight: 370.489 / Formal charge: 0
Others

3tym

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 08R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TYM
History
Create componentOct 18, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O(CCNCc1ccccc1OC)C2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370COc1ccccc1CNCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3ccccc3OC

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SMILES CANONICAL

CACTVS 3.370COc1ccccc1CNCCO[C@@H]2CNC[C@@H]2Cc3cc(C)cc(N)n3
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3ccccc3OC

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InChI

InChI 1.03InChI=1S/C21H30N4O2/c1-15-9-18(25-21(22)10-15)11-17-13-24-14-20(17)27-8-7-23-12-16-5-3-4-6-19(16)26-2/h3-6,9-10,17,20,23-24H,7-8,11-14H2,1-2H3,(H2,22,25)/t17-,20+/m0/s1

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InChIKey

InChI 1.03CNZPKQOAIMARQF-FXAWDEMLSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.26-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-3tym:
Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-((2-methoxybenzyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine

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