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57S : Summary
Code ![](/pdbe/static/images/help.png)
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57S
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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-O-[2-acetamido-2-deoxy-beta-D-glucopyranosyl]-5-O-phosphono-D-ribitol
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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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C13 H26 N O13 P
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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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435.318 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 |
C1(C(NC(C)=O)C(C(C(O1)CO)O)O)OC(COP(O)(O)=O)C(O)C(CO)O |
SMILES
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CACTVS |
3.385 |
CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)CO |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CC(=O)NC1C(C(C(OC1OC(COP(=O)(O)O)C(C(CO)O)O)CO)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)CO |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](COP(=O)(O)O)[C@H]([C@H](CO)O)O)CO)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H26NO13P/c1-5(17)14-9-12(21)11(20)7(3-16)26-13(9)27-8(4-25-28(22,23)24)10(19)6(18)2-15/h6-13,15-16,18-21H,2-4H2,1H3,(H,14,17)(H2,22,23,24)/t6-,7+,8+,9+,10-,11+,12+,13-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VRKCYAMLHZHZPR-BXGOZMQFSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (28 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Saccharide
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Type description ![](/pdbe/static/images/help.png)
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D-saccharide
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Type code ![](/pdbe/static/images/help.png)
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ATOMS
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Is modified ![](/pdbe/static/images/help.png)
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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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NAG
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Defined at ![](/pdbe/static/images/help.png)
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2015-08-12
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Last modified at ![](/pdbe/static/images/help.png)
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2020-07-17
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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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