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9Y5 : Summary
Code ![](/pdbe/static/images/help.png)
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9Y5
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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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1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
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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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C16 H12 Cl N3 O2 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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345.803 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1nn(c2cccc(Cl)c2)c3c1N[S](=O)(=O)c4ccccc34 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c2c(n(n1)c3cccc(c3)Cl)-c4ccccc4S(=O)(=O)N2 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1nn(c2cccc(Cl)c2)c3c1N[S](=O)(=O)c4ccccc34 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c2c(n(n1)c3cccc(c3)Cl)-c4ccccc4S(=O)(=O)N2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H12ClN3O2S/c1-10-15-16(20(18-10)12-6-4-5-11(17)9-12)13-7-2-3-8-14(13)23(21,22)19-15/h2-9,19H,1H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PGEMRAFLCFQXOJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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35 (23 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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2017-07-31
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Last modified at ![](/pdbe/static/images/help.png)
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2019-03-08
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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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