![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
801 : Summary
Code ![](/pdbe/static/images/help.png)
|
801
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN-3-OLATE
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C13 H11 N5 O
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
253.259 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
[O-]c3cccnc3c2nc1cc(ccc1n2)\C(=[NH2+])N |
SMILES
|
CACTVS |
3.341 |
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3[O-] |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-] |
Canonical SMILES
|
CACTVS |
3.341 |
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3[O-] |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-] |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FQCDQFDJHSXQKY-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
30 (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)
|
2003-03-14
|
Last modified at ![](/pdbe/static/images/help.png)
|
2021-03-01
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|