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- ChemComp-7WD: (6S)-6-[(2H-1,3-benzodioxol-4-yl)methyl]-5,6,7,8-tetrahydroimidaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7WD
NameName: (6S)-6-[(2H-1,3-benzodioxol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine

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Chemical information

Composition
Formula: C15H17N3O2 / Number of atoms: 37 / Formula weight: 271.314 / Formal charge: 0
Others

5u62

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7WD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U62
History
Create componentDec 8, 2016
Initial releaseJan 11, 2017
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

ACDLabs 12.01c14OCOc1c(CC3CCc2cnc(n2C3)N)ccc4
CACTVS 3.385Nc1ncc2CC[CH](Cn12)Cc3cccc4OCOc34
OpenEye OEToolkits 2.0.6c1cc(c2c(c1)OCO2)CC3CCc4cnc(n4C3)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncc2CC[C@H](Cn12)Cc3cccc4OCOc34
OpenEye OEToolkits 2.0.6c1cc(c2c(c1)OCO2)C[C@@H]3CCc4cnc(n4C3)N

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InChI

InChI 1.03InChI=1S/C15H17N3O2/c16-15-17-7-12-5-4-10(8-18(12)15)6-11-2-1-3-13-14(11)20-9-19-13/h1-3,7,10H,4-6,8-9H2,(H2,16,17)/t10-/m0/s1

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InChIKey

InChI 1.03GXMMFNNBTMLUSG-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6S)-6-[(2H-1,3-benzodioxol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
OpenEye OEToolkits 2.0.6(6~{S})-6-(1,3-benzodioxol-4-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine

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PDB entries

Showing all 1 items

PDB-5u62:
Crystal structure of EED in complex with H3K27Me3 peptide and 6-(benzo[d][1,3]dioxol-4-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine

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