The Biofilms Structural Database
|
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The Biofilms Structural Database |
TP4 |
|
|---|---|
3JPU |
|
Code
TY4 | |
|
Name |
4-bromo-2-({[(2-chlorophenyl)carbonyl]amino}methyl)-6-methylphenyl 2,4-dichlorobenzoate |
|
Molecular Weight |
527.62 |
|
Isomeric SMILES |
Cc1cc(Br)cc(CNC(=O)c2ccccc2Cl)c1OC(=O)c1ccc(Cl)cc1Cl |
|
Formula |
C22H15BrCl3NO3 |
|
Identifiers |
[4-bromo-2-[[(2-chlorophenyl)carbonylamino]methyl]-6-methyl-phenyl] 2,4-dichlorobenzoate |
|
Formal Charge |
0 |
|
InChI |
InChI=1S/C22H15BrCl3NO3/c1-12-8-14(23)9-13(11-27-21(28)16-4-2-3-5-18(16)25)20(12)30-22(29)17-7-6-15(24)10-19(17)26/h2-10H,11H2,1H3,(H,27,28) |
|
Atom Count |
45 |
|
InChIKey |
ZKSVHHXAFVAAHC-UHFFFAOYSA-N |
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PDB codes |
3JPU |
|
Type |
Non-polymer |
|
Chiral Atom Count |
0 |
|
Chiral Atoms |
n/a |
|
Bond Count |
47 |
|
Aromatic Bond Count |
18 |
|
Leaving Atoms |
n/a |