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- ChemComp-CX6: 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]... -

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Basic information

EntryDatabase: PDB chemical components / ID: CX6
NameName: 2,3,6A,7,8,9-hexahydro-11H-[1,4]dioxino[2,3-G]pyrrolo[2,1-B][1,3]benzoxazin-11-one

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Chemical information

Composition
Formula: C13H13NO4 / Number of atoms: 31 / Formula weight: 247.247 / Formal charge: 0
Others

2al4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CX6 / Model coordinates PDB-ID: 2AL4
History
Create componentAug 18, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C1c3c(OC2N1CCC2)cc4OCCOc4c3
CACTVS 3.341O=C1N2CCC[CH]2Oc3cc4OCCOc4cc13
OpenEye OEToolkits 1.5.0c1c2c(cc3c1OCCO3)OC4CCCN4C2=O

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SMILES CANONICAL

CACTVS 3.341O=C1N2CCC[C@H]2Oc3cc4OCCOc4cc13
OpenEye OEToolkits 1.5.0c1c2c(cc3c1OCCO3)O[C@@H]4CCCN4C2=O

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InChI

InChI 1.03InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1

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InChIKey

InChI 1.03RQEPVMAYUINZRE-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(6aR)-2,3,6a,7,8,9-hexahydro-11H-[1,4]dioxino[2,3-g]pyrrolo[2,1-b][1,3]benzoxazin-11-one

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PDB entries

Showing all 1 items

PDB-2al4:
CRYSTAL STRUCTURE OF THE GLUR2 LIGAND BINDING CORE (S1S2J) IN COMPLEX WITH quisqualate and CX614.

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