The Biofilms Structural Database

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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