The Biofilms Structural Database
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TX1 homolog (compound 15)

Code

TX7

Name

2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate

Molecular Weight

613.05

Isomeric SMILES

[O-][N+](=O)c1ccccc1C(=O)NCc1cc(Br)cc(Br)c1OC(=O)c1ccc(Br)cc1

Formula

C21H13Br3N2O5

Identifiers

[2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] 4-bromanylbenzoate

Formal Charge

0

InChI

InChI=1S/C21H13Br3N2O5/c22-14-7-5-12(6-8-14)21(28)31-19-13(9-15(23)10-17(19)24)11-25-20(27)16-3-1-2-4-18(16)26(29)30/h1-10H,11H2,(H,25,27)

Atom Count

44

InChIKey

KBKZNODCWQTWQF-UHFFFAOYSA-N

PDB codes

6D6M

Type

Non-polymer

Chiral Atom Count

0

Chiral Atoms

n/a

Bond Count

46

Aromatic Bond Count

18

Leaving Atoms

n/a