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572 : Summary
Code ![](/pdbe/static/images/help.png)
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572
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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-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-DIMETHYLPIPERAZINE-1-SULFONAMIDE
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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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C11 H19 N5 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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301.365 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=S(=O)(N2CCN(c1nc(ncc1)CO)CC2)N(C)C |
SMILES
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CACTVS |
3.341 |
CN(C)[S](=O)(=O)N1CCN(CC1)c2ccnc(CO)n2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(n2)CO |
Canonical SMILES
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CACTVS |
3.341 |
CN(C)[S](=O)(=O)N1CCN(CC1)c2ccnc(CO)n2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(n2)CO |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XDTHNROWHAAVPJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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39 (20 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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2003-09-15
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Last modified at ![](/pdbe/static/images/help.png)
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2020-05-26
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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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