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NES : Summary
Code
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NES
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One-letter code
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X
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Molecule name
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2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID
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Systematic names
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Formula
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C6 H15 N O6 S
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Formal charge
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0
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Molecular weight
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229.251 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(O)CCNC(CO)(CO)CO |
SMILES
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CACTVS |
3.341 |
OCC(CO)(CO)NCC[S](O)(=O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C(CS(=O)(=O)O)NC(CO)(CO)CO |
Canonical SMILES
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CACTVS |
3.341 |
OCC(CO)(CO)NCC[S](O)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C(CS(=O)(=O)O)NC(CO)(CO)CO |
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IUPAC InChI | InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13) |
IUPAC InChI key | JOCBASBOOFNAJA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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29 (14 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2000-03-27
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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