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O1V : Summary
Code ![](/pdbe/static/images/help.png)
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O1V
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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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2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-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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C17 H19 N5 O S
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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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341.431 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 |
n1c(c(cn1)c2sc3c(c2)N=C(NC3=O)C5CC4CCN5CC4)C |
SMILES
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CACTVS |
3.385 |
Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)[CH]4CC5CCN4CC5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)C4CC5CCN4CC5 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)[C@@H]4CC5CCN4CC5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)[C@@H]4CC5CCN4CC5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XGVXKJKTISMIOW-ZDUSSCGKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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43 (24 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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2019-06-04
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Last modified at ![](/pdbe/static/images/help.png)
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2020-01-10
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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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