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SUW : Summary
Code ![](/pdbe/static/images/help.png)
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SUW
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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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ME-A-9-N-(NAPHTHYL-2-CARBONYL)-AMINO-9-DEOXY-NEU5AC
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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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C23 H28 N2 O9
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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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476.476 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(c2cc1ccccc1cc2)NCC(O)C(O)C3OC(OC)(C(=O)O)CC(O)C3NC(=O)C |
SMILES
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CACTVS |
3.341 |
CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CNC(=O)c2ccc3ccccc3c2)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)NC1C(CC(OC1C(C(CNC(=O)c2ccc3ccccc3c2)O)O)(C(=O)O)OC)O |
Canonical SMILES
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CACTVS |
3.341 |
CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O)c2ccc3ccccc3c2)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2ccc3ccccc3c2)O)O)(C(=O)O)OC)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H28N2O9/c1-12(26)25-18-16(27)10-23(33-2,22(31)32)34-20(18)19(29)17(28)11-24-21(30)15-8-7-13-5-3-4-6-14(13)9-15/h3-9,16-20,27-29H,10-11H2,1-2H3,(H,24,30)(H,25,26)(H,31,32)/t16-,17+,18+,19+,20+,23+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NCJJDBXUFQPTHE-GCIBVHORSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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62 (34 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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2003-02-14
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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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