|
7JB : Summary
Code
|
7JB
|
One-letter code
|
X
|
Molecule name
|
~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide
|
Systematic names
|
|
Formula
|
C18 H17 N O4 S
|
Formal charge
|
0
|
Molecular weight
|
343.397 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CC(C)(C)N[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c3ccccc3C2=O |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)(C)N[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c3ccccc3C2=O |
|
IUPAC InChI | InChI=1S/C18H17NO4S/c1-18(2,3)19-24(22,23)11-8-9-14-15(10-11)17(21)13-7-5-4-6-12(13)16(14)20/h4-10,19H,1-3H3 |
IUPAC InChI key | LWNJBYGFPRLQHH-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
41 (24 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2016-11-02
|
Last modified at
|
2018-11-09
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|