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612 : Summary
Code ![](/pdbe/static/images/help.png)
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612
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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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6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
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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 H26 N2 O3 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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326.454 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 |
10.04 |
O=C2C(=C(SC1CCCCC1)N(C(=O)N2)COCC)C(C)C |
SMILES
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CACTVS |
3.341 |
CCOCN1C(=O)NC(=O)C(=C1SC2CCCCC2)C(C)C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2 |
Canonical SMILES
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CACTVS |
3.341 |
CCOCN1C(=O)NC(=O)C(=C1SC2CCCCC2)C(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JKXLRLDPSLZEDD-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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48 (22 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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1999-07-26
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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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