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A2I : Summary
Code ![](/pdbe/static/images/help.png)
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A2I
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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-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(phenoxymethyl)phenyl]ethanamide
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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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C21 H21 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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379.475 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 |
Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3)c2)n1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccccc3)C |
Canonical SMILES
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CACTVS |
3.385 |
Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3)c2)n1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccccc3)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H21N3O2S/c1-15-11-16(2)23-21(22-15)27-14-20(25)24-18-8-6-7-17(12-18)13-26-19-9-4-3-5-10-19/h3-12H,13-14H2,1-2H3,(H,24,25) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UTHZHWWWTOWRMG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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48 (27 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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2017-11-15
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Last modified at ![](/pdbe/static/images/help.png)
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2018-10-12
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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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