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U1S : Summary
Code ![](/pdbe/static/images/help.png)
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U1S
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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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1-{5-deoxy-5-[4-(ethoxycarbonyl)piperidin-1-yl]-alpha-L-arabinofuranosyl}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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C17 H25 N3 O7
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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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383.396 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=C(OCC)C1CCN(CC1)CC3OC(N2C(=O)NC(=O)C=C2)C(O)C3O |
SMILES
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CACTVS |
3.341 |
CCOC(=O)[CH]1CCN(CC1)C[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCOC(=O)C1CCN(CC1)CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
CCOC(=O)[C@H]1CCN(CC1)C[C@@H]2O[C@H]([C@H](O)[C@H]2O)N3C=CC(=O)NC3=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCOC(=O)C1CCN(CC1)C[C@H]2[C@@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H25N3O7/c1-2-26-16(24)10-3-6-19(7-4-10)9-11-13(22)14(23)15(27-11)20-8-5-12(21)18-17(20)25/h5,8,10-11,13-15,22-23H,2-4,6-7,9H2,1H3,(H,18,21,25)/t11-,13-,14+,15+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JCIDLMJUELAXRU-SPWCGHHHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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52 (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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2008-06-10
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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