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- ChemComp-6RS: ~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)ethyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6RS
NameName: ~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-pyridin-3-amine

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Chemical information

Composition
Formula: C17H20N2O2 / Number of atoms: 41 / Formula weight: 284.353 / Formal charge: 0
Others

5l8u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6RS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L8U
History
Create componentJun 8, 2016
Initial releaseOct 26, 2016
External linksUniChem / ChemSpider / PubChem / 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 3.385C[CH](Nc1cccnc1C)c2ccc3OCCCOc3c2
OpenEye OEToolkits 2.0.5Cc1c(cccn1)NC(C)c2ccc3c(c2)OCCCO3

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1cccnc1C)c2ccc3OCCCOc3c2
OpenEye OEToolkits 2.0.5Cc1c(cccn1)N[C@@H](C)c2ccc3c(c2)OCCCO3

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InChI

InChI 1.03InChI=1S/C17H20N2O2/c1-12(19-15-5-3-8-18-13(15)2)14-6-7-16-17(11-14)21-10-4-9-20-16/h3,5-8,11-12,19H,4,9-10H2,1-2H3/t12-/m0/s1

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InChIKey

InChI 1.03XKZPCVJIRSIGQB-LBPRGKRZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-pyridin-3-amine

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PDB entries

Showing all 1 items

PDB-5l8u:
Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 5

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