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JQ7 : Summary
Code ![](/pdbe/static/images/help.png)
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JQ7
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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-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide
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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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C10 H12 N2 O4 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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256.278 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 |
c1cccc2c1C(CN(CC(N)=O)S2(=O)=O)O |
SMILES
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CACTVS |
3.385 |
NC(=O)CN1C[CH](O)c2ccccc2[S]1(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)C(CN(S2(=O)=O)CC(=O)N)O |
Canonical SMILES
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CACTVS |
3.385 |
NC(=O)CN1C[C@H](O)c2ccccc2[S]1(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)[C@H](CN(S2(=O)=O)CC(=O)N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C10H12N2O4S/c11-10(14)6-12-5-8(13)7-3-1-2-4-9(7)17(12,15)16/h1-4,8,13H,5-6H2,(H2,11,14)/t8-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BCYNBASAOBNZAN-QMMMGPOBSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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29 (17 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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