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JQD : Summary
Code ![](/pdbe/static/images/help.png)
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JQD
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(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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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C14 H16 N2 O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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260.288 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C2N4N(C3c1ccc(OC)cc1OCC23)CCC4=O |
SMILES
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CACTVS |
3.385 |
COc1ccc2[CH]3[CH](COc2c1)CN4N3CCC4=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1ccc2c(c1)OCC3C2N4CCC(=O)N4C3 |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc2[C@H]3[C@@H](COc2c1)CN4N3CCC4=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1ccc2c(c1)OC[C@@H]3[C@H]2N4CCC(=O)N4C3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=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 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RYDULTLYDAYDHF-YMTOWFKASA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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35 (19 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-09-12
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Last modified at ![](/pdbe/static/images/help.png)
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2018-10-05
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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