![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
LB1 : Summary
Code ![](/pdbe/static/images/help.png)
|
LB1
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(1S,2R,3S,4R)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C13 H20 N2 O4
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
268.309 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
C2(C(C(N1CCN(CC1)C)=O)C3CCC2O3)C(O)=O |
SMILES
|
CACTVS |
3.385 |
CN1CCN(CC1)C(=O)[CH]2[CH]3CC[CH](O3)[CH]2C(O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3 |
Canonical SMILES
|
CACTVS |
3.385 |
CN1CCN(CC1)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CN1CCN(CC1)C(=O)[C@@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)O)O3 |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10-,11+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JUQMLSGOTNKJKI-YTWAJWBKSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
39 (19 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)
|
2017-07-17
|
Last modified at ![](/pdbe/static/images/help.png)
|
2018-07-13
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|