![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
NGT : Summary
Code ![](/pdbe/static/images/help.png)
|
NGT
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C8 H13 N O4 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
219.258 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
N1=C(SC2OC(C(O)C(O)C12)CO)C |
SMILES
|
CACTVS |
3.341 |
CC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=NC2C(C(C(OC2S1)CO)O)O |
Canonical SMILES
|
CACTVS |
3.341 |
CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DRHXTSWSUAJOJZ-FMDGEEDCSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
27 (14 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2001-01-08
|
Last modified at ![](/pdbe/static/images/help.png)
|
2011-06-04
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|