![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
WI2 : Summary
Code ![](/pdbe/static/images/help.png)
|
WI2
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C17 H20 N4 O3
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
328.366 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C3CCN(c2nc(c1cccc(OC)c1)cnc2N)CC3 |
SMILES
|
CACTVS |
3.352 |
COc1cccc(c1)c2cnc(N)c(n2)N3CCC(CC3)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.6.1 |
COc1cccc(c1)c2cnc(c(n2)N3CCC(CC3)C(=O)O)N |
Canonical SMILES
|
CACTVS |
3.352 |
COc1cccc(c1)c2cnc(N)c(n2)N3CCC(CC3)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.6.1 |
COc1cccc(c1)c2cnc(c(n2)N3CCC(CC3)C(=O)O)N |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H20N4O3/c1-24-13-4-2-3-12(9-13)14-10-19-15(18)16(20-14)21-7-5-11(6-8-21)17(22)23/h2-4,9-11H,5-8H2,1H3,(H2,18,19)(H,22,23) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DXJSLXVHZRWEMR-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
44 (24 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)
|
2010-07-07
|
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
|
|