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B8E : Summary
Code ![](/pdbe/static/images/help.png)
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B8E
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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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methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanoate
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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 H13 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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247.313 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 |
COC(=O)Cc1nc(sc1C)c2ccccc2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(nc(s1)c2ccccc2)CC(=O)OC |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)Cc1nc(sc1C)c2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(nc(s1)c2ccccc2)CC(=O)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H13NO2S/c1-9-11(8-12(15)16-2)14-13(17-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IGRGQWSVDTYHID-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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30 (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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2017-09-22
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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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