The Biofilms Structural Database
|
|
The Biofilms Structural Database |
TX1 homolog (compound 13) |
|
|---|---|
6D6D |
|
Code
FY7 | |
|
Name |
2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-cyanobenzoate |
|
Molecular Weight |
559.16 |
|
Isomeric SMILES |
[O-][N+](=O)c1ccccc1C(=O)NCc1cc(Br)cc(Br)c1OC(=O)c1ccccc1C#N |
|
Formula |
C22H13Br2N3O5 |
|
Identifiers |
[2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] 2-cyanobenzoate |
|
Formal Charge |
0 |
|
InChI |
InChI=1S/C22H13Br2N3O5/c23-15-9-14(12-26-21(28)17-7-3-4-8-19(17)27(30)31)20(18(24)10-15)32-22(29)16-6-2-1-5-13(16)11-25/h1-10H,12H2,(H,26,28) |
|
Atom Count |
45 |
|
InChIKey |
PYKOCDMESJAHAB-UHFFFAOYSA-N |
|
PDB codes |
6D6D |
|
Type |
Non-polymer |
|
Chiral Atom Count |
0 |
|
Chiral Atoms |
n/a |
|
Bond Count |
47 |
|
Aromatic Bond Count |
18 |
|
Leaving Atoms |
n/a |