4LAU_W8X_A_402
  RCSB PDB12061713313D
Coordinates from PDB:4LAU:A:402 Model:1 without hydrogens
 23 24  0  0  0  0            999 V2000
    8.2370   -5.7270    6.7180   O 0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -5.8900    5.4980   C 0  0  0  0  0  0  0  0  0  0  0  0
    8.7140   -5.4600    4.5540   O 0  0  0  0  0  0  0  0  0  0  0  0
    6.7590   -6.6470    5.0870   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.2290   -7.3680    6.1860   O 0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -8.5060    6.6210   C 0  0  0  0  0  0  0  0  0  0  0  0
    7.7050   -9.2200    5.8040   C 0  0  0  0  0  0  0  0  0  0  0  0
    8.2560  -10.3960    6.2790   C 0  0  0  0  0  0  0  0  0  0  0  0
    9.3510  -11.2900    5.2320  Cl 0  0  0  0  0  0  0  0  0  0  0  0
    7.9980  -10.8820    7.5340   C 0  0  0  0  0  0  0  0  0  0  0  0
    7.1440  -10.1560    8.3370   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.5520   -8.9810    7.8940   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -8.2420    8.8800   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -8.8280    9.8020   O 0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -6.9190    8.8080   N 0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -6.1120    9.7730   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.9080   -5.5420   10.8100   C 0  0  0  0  0  0  0  0  0  0  0  0
    7.1990   -6.0420   10.9890   C 0  0  0  0  0  0  0  0  0  0  0  0
    8.0500   -5.4810   11.9390   C 0  0  0  0  0  0  0  0  0  0  0  0
    7.6110   -4.4160   12.7040   C 0  0  0  0  0  0  0  0  0  0  0  0
    8.7950   -3.6370   13.9540  Br 0  0  0  0  0  0  0  0  0  0  0  0
    6.3330   -3.9040   12.5380   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   -4.4670   11.5830   C 0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  9  8  1  0  0  0  0
  2  1  1  0  0  0  0
  7  8  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  6 12  2  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 23 22  2  0  0  0  0
 19 20  2  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
A    1
O23
A    2
C21
A    3
O22
A    4
C20
A    5
O19
A    6
C12
A    7
C15
A    8
C17
A    9
CL1
A   10
C16
A   11
C14
A   12
C13
A   13
C10
A   14
O11
A   15
N9
A   16
C8
A   17
C2
A   18
C3
A   19
C5
A   20
C6
A   21
BR7
A   22
C4
A   23
C1
M  END
>  <InstanceId>
4LAU_W8X_A_402

>  <ChemCompId>
W8X

>  <PdbId>
4LAU

>  <ChainId>
A

>  <ResidueNumber>
402

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C16 N O4 Br Cl

>  <Name>
{2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid

>  <SystematicName>
2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chloranyl-phenoxy]ethanoic acid

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C16 H13 Br Cl N O4

>  <MolecularWeight>
398.636

>  <ModifiedDate>
2014-04-25

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C16H13BrClNO4/c17-11-3-1-10(2-4-11)8-19-16(22)13-6-5-12(18)7-14(13)23-9-15(20)21/h1-7H,8-9H2,(H,19,22)(H,20,21)

>  <InChIKey>
PAOIFRPAIJVWIK-UHFFFAOYSA-N

>  <SMILES>
c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)Br

$$$$
