![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
1N5 : Summary
Code ![](/pdbe/static/images/help.png)
|
1N5
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(2R,4S)-2,4,7-trihydroxyheptanoic acid
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C7 H14 O5
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
178.183 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(O)CC(O)CCCO |
SMILES
|
CACTVS |
3.341 |
OCCC[CH](O)C[CH](O)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(CC(CC(C(=O)O)O)O)CO |
Canonical SMILES
|
CACTVS |
3.341 |
OCCC[C@H](O)C[C@@H](O)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(C[C@@H](C[C@H](C(=O)O)O)O)CO |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H14O5/c8-3-1-2-5(9)4-6(10)7(11)12/h5-6,8-10H,1-4H2,(H,11,12)/t5-,6+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UZWBQTOHZVUOKI-NTSWFWBYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
26 (12 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)
|
2008-05-01
|
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
|
|