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- ChemComp-MQS: [(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: MQS
NameName: [(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone

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Chemical information

Composition
Formula: C15H17N3O / Number of atoms: 36 / Formula weight: 255.315 / Formal charge: 0
Others

4iy6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MQS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IY6
History
Create componentFeb 1, 2013
Initial releaseOct 9, 2013
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

ACDLabs 12.01O=C(c2cc1nccnc1cc2)N3CCCC(C)C3
CACTVS 3.370C[CH]1CCCN(C1)C(=O)c2ccc3nccnc3c2
OpenEye OEToolkits 1.7.6CC1CCCN(C1)C(=O)c2ccc3c(c2)nccn3

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SMILES CANONICAL

CACTVS 3.370C[C@H]1CCCN(C1)C(=O)c2ccc3nccnc3c2
OpenEye OEToolkits 1.7.6C[C@H]1CCCN(C1)C(=O)c2ccc3c(c2)nccn3

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InChI

InChI 1.03InChI=1S/C15H17N3O/c1-11-3-2-8-18(10-11)15(19)12-4-5-13-14(9-12)17-7-6-16-13/h4-7,9,11H,2-3,8,10H2,1H3/t11-/m0/s1

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InChIKey

InChI 1.03HFURVWIZXOIASJ-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
OpenEye OEToolkits 1.7.6[(3S)-3-methylpiperidin-1-yl]-quinoxalin-6-yl-methanone

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PDB entries

Showing all 1 items

PDB-4iy6:
Crystal structure of the GLUA2 ligand-binding domain (S1S2J-L483Y-N754S) in complex with glutamate and ME-CX516 at 1.72 A resolution

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