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- ChemComp-CX5: piperidin-1-yl(quinoxalin-6-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: CX5
NameName: piperidin-1-yl(quinoxalin-6-yl)methanone

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Chemical information

Composition
Formula: C14H15N3O / Number of atoms: 33 / Formula weight: 241.288 / Formal charge: 0
Others

4iy5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CX5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IY5
History
Create componentFeb 1, 2013
Initial releaseOct 9, 2013
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / KEGG_Ligand / Nikkaji / 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=C(c2cc1nccnc1cc2)N3CCCCC3
CACTVS 3.370O=C(N1CCCCC1)c2ccc3nccnc3c2
OpenEye OEToolkits 1.7.6c1cc2c(cc1C(=O)N3CCCCC3)nccn2

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SMILES CANONICAL

CACTVS 3.370O=C(N1CCCCC1)c2ccc3nccnc3c2
OpenEye OEToolkits 1.7.6c1cc2c(cc1C(=O)N3CCCCC3)nccn2

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InChI

InChI 1.03InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2

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InChIKey

InChI 1.03ANDGGVOPIJEHOF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01piperidin-1-yl(quinoxalin-6-yl)methanone
OpenEye OEToolkits 1.7.6piperidin-1-yl(quinoxalin-6-yl)methanone

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PDB entries

Showing all 1 items

PDB-4iy5:
Crystal structure of the glua2 ligand-binding domain (S1S2J-L483Y-N754S) in complex with glutamate and CX516 at 2.0 A resolution

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