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T4J : Summary
Code ![](/pdbe/static/images/help.png)
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T4J
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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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N-[3-(thiomorpholine-4-carbonyl)phenyl]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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C13 H16 N2 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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264.343 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 |
N1(CCSCC1)C(c2cccc(c2)NC(C)=O)=O |
SMILES
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CACTVS |
3.385 |
CC(=O)Nc1cccc(c1)C(=O)N2CCSCC2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)Nc1cccc(c1)C(=O)N2CCSCC2 |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)Nc1cccc(c1)C(=O)N2CCSCC2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)Nc1cccc(c1)C(=O)N2CCSCC2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H16N2O2S/c1-10(16)14-12-4-2-3-11(9-12)13(17)15-5-7-18-8-6-15/h2-4,9H,5-8H2,1H3,(H,14,16) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GUMMRKWNILQOGK-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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34 (18 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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2020-03-16
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Last modified at ![](/pdbe/static/images/help.png)
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2020-03-20
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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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