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- ChemComp-6RW: 2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 6RW
NameName: 2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine

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Chemical information

Composition
Formula: C12H18N2O2S / Number of atoms: 35 / Formula weight: 254.349 / Formal charge: 0
Others

5l97

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6RW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L97
History
Create componentJun 9, 2016
Other modificationJun 13, 2016
Initial releaseOct 26, 2016
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

CACTVS 3.385Cc1ncccc1N[CH]2CCC[CH]2[S](C)(=O)=O
OpenEye OEToolkits 2.0.5Cc1c(cccn1)NC2CCCC2S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385Cc1ncccc1N[C@@H]2CCC[C@@H]2[S](C)(=O)=O
OpenEye OEToolkits 2.0.5Cc1c(cccn1)NC2CCC[C@@H]2S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C12H18N2O2S/c1-9-10(6-4-8-13-9)14-11-5-3-7-12(11)17(2,15)16/h4,6,8,11-12,14H,3,5,7H2,1-2H3/t11-,12+/m1/s1

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InChIKey

InChI 1.03BFFKQDIRHHTNOE-NEPJUHHUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine

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PDB entries

Showing all 1 items

PDB-5l97:
Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 3

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