The Biofilms Structural Database |
TX1 homolog (compound 17) |
|
---|---|
6D6O |
|
Code
FX7 | |
Name |
2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl octanoate |
Molecular Weight |
556.24 |
Isomeric SMILES |
CCCCCCCC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+]([O-])=O |
Formula |
C22H24Br2N2O5 |
Identifiers |
[2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] octanoate |
Formal Charge |
0 |
InChI |
InChI=1S/C22H24Br2N2O5/c1-2-3-4-5-6-11-20(27)31-21-15(12-16(23)13-18(21)24)14-25-22(28)17-9-7-8-10-19(17)26(29)30/h7-10,12-13H,2-6,11,14H2,1H3,(H,25,28) |
Atom Count |
55 |
InChIKey |
NDEWIQZBBTYPHA-UHFFFAOYSA-N |
PDB codes |
6D6O |
Type |
Non-polymer |
Chiral Atom Count |
0 |
Chiral Atoms |
n/a |
Bond Count |
56 |
Aromatic Bond Count |
12 |
Leaving Atoms |
n/a |