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PX5 : Summary
Code ![](/pdbe/static/images/help.png)
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PX5
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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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4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-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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C13 H9 N 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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243.281 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 |
O=C3C=CC(O)(c1nc2ccccc2s1)C=C3 |
SMILES
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CACTVS |
3.370 |
OC1(C=CC(=O)C=C1)c2sc3ccccc3n2 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc2c(c1)nc(s2)C3(C=CC(=O)C=C3)O |
Canonical SMILES
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CACTVS |
3.370 |
OC1(C=CC(=O)C=C1)c2sc3ccccc3n2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc2c(c1)nc(s2)C3(C=CC(=O)C=C3)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H9NO2S/c15-9-5-7-13(16,8-6-9)12-14-10-3-1-2-4-11(10)17-12/h1-8,16H |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SDYBYKXWYDVVKP-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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26 (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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2010-08-30
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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