![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
9GH : Summary
Code ![](/pdbe/static/images/help.png)
|
9GH
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C16 H16 I N3 O3 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
457.286 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCN(CC)c1nc2c(c(c(c(c2s1)n3cccc3)I)O)C(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCN(CC)c1nc2c(c(c(c(c2s1)n3cccc3)I)O)C(=O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H16IN3O3S/c1-3-19(4-2)16-18-11-9(15(22)23)13(21)10(17)12(14(11)24-16)20-7-5-6-8-20/h5-8,21H,3-4H2,1-2H3,(H,22,23) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SEBJATZOIHUGAU-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
40 (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)
|
2017-05-18
|
Last modified at ![](/pdbe/static/images/help.png)
|
2018-05-04
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|