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WS3 : Summary
Code ![](/pdbe/static/images/help.png)
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WS3
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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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5'-deoxy-5'-[({6-[(alpha-D-galactopyranosyloxy)methyl]pyridin-2-yl}carbonyl)amino]uridine
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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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C22 H28 N4 O12
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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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540.477 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 |
O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO |
SMILES
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CACTVS |
3.385 |
OC[CH]1O[CH](OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O)[CH]1O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC[C@H]1O[C@H](OCc2cccc(n2)C(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H](O)[C@@H](O)[C@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(nc(c1)C(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H28N4O12/c27-7-12-15(30)16(31)18(33)21(38-12)36-8-9-2-1-3-10(24-9)19(34)23-6-11-14(29)17(32)20(37-11)26-5-4-13(28)25-22(26)35/h1-5,11-12,14-18,20-21,27,29-33H,6-8H2,(H,23,34)(H,25,28,35)/t11-,12-,14-,15+,16+,17-,18-,20-,21+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KPOTWZYLDCHCIG-DSVOXYOZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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66 (38 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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2013-08-15
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Last modified at ![](/pdbe/static/images/help.png)
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2013-09-06
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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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