![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
RN0 : Summary
Code ![](/pdbe/static/images/help.png)
|
RN0
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
4-[2-(3-chlorophenyl)acetamido]isoquinolin-6-yl methanesulfonate
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C18 H15 Cl N2 O4 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
390.841 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)OS(C)(=O)=O |
SMILES
|
CACTVS |
3.385 |
C[S](=O)(=O)Oc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CS(=O)(=O)Oc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
Canonical SMILES
|
CACTVS |
3.385 |
C[S](=O)(=O)Oc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CS(=O)(=O)Oc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H15ClN2O4S/c1-26(23,24)25-15-6-5-13-10-20-11-17(16(13)9-15)21-18(22)8-12-3-2-4-14(19)7-12/h2-7,9-11H,8H2,1H3,(H,21,22) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QXFKQZYRPVUBJK-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
41 (26 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)
|
2023-08-22
|
Last modified at ![](/pdbe/static/images/help.png)
|
2023-11-03
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|