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- ChemComp-JQD: (6aS,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: JQD
NameName: (6aS,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one

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Chemical information

Composition
Formula: C14H16N2O3 / Number of atoms: 35 / Formula weight: 260.288 / Formal charge: 0
Others

5qgc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JQD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QGC
History
Create componentSep 12, 2018
Initial releaseOct 10, 2018
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 12.01C2N4N(C3c1ccc(OC)cc1OCC23)CCC4=O
CACTVS 3.385COc1ccc2[CH]3[CH](COc2c1)CN4N3CCC4=O
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)OCC3C2N4CCC(=O)N4C3

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SMILES CANONICAL

CACTVS 3.385COc1ccc2[C@H]3[C@@H](COc2c1)CN4N3CCC4=O
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)OC[C@@H]3[C@H]2N4CCC(=O)N4C3

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InChI

InChI 1.03InChI=1S/C14H16N2O3/c1-18-10-2-3-11-12(6-10)19-8-9-7-16-13(17)4-5-15(16)14(9)11/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-,14-/m1/s1

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InChIKey

InChI 1.03RYDULTLYDAYDHF-YMTOWFKASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6aS,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
OpenEye OEToolkits 2.0.6(1~{R},10~{S})-5-methoxy-8-oxa-12,16-diazatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-2(7),3,5-trien-13-one

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PDB entries

Showing all 1 items

PDB-5qgc:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000650a

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