The Biofilms Structural Database
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
Chiral Atoms
n/a
Bond Count
47
Aromatic Bond Count
18
Leaving Atoms