The Biofilms Structural Database
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TX1 homolog (compound 16)

Code

FXJ

Name

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

Molecular Weight

564.18

Isomeric SMILES

COc1ccc(cc1)C(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+]([O-])=O

Formula

C22H16Br2N2O6

Identifiers

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

Formal Charge

0

InChI

InChI=1S/C22H16Br2N2O6/c1-31-16-8-6-13(7-9-16)22(28)32-20-14(10-15(23)11-18(20)24)12-25-21(27)17-4-2-3-5-19(17)26(29)30/h2-11H,12H2,1H3,(H,25,27)

Atom Count

48

InChIKey

ROLCPHUGRGJKFB-UHFFFAOYSA-N

PDB codes

6D6N

Type

Non-polymer

Chiral Atom Count

0

Chiral Atoms

n/a

Bond Count

50

Aromatic Bond Count

18

Leaving Atoms

n/a