2GIU_FBR_A_600
  RCSB PDB12061705413D
Coordinates from PDB:2GIU:A:600 Model:1 without hydrogens
 20 22  0  0  0  0            999 V2000
   22.9210    9.0370  115.3330   C 0  0  0  0  0  0  0  0  0  0  0  0
   22.4450    8.0850  116.4500   C 0  0  0  0  0  0  0  0  0  0  0  0
   20.9070    8.1950  116.5030   C 0  0  0  0  0  0  0  0  0  0  0  0
   20.3470    7.7940  115.1540   C 0  0  0  0  0  0  0  0  0  0  0  0
   19.2410    7.3180  115.1040   O 0  0  0  0  0  0  0  0  0  0  0  0
   21.1430    8.0220  113.9260   C 0  0  0  0  0  0  0  0  0  0  0  0
   20.4090    7.1960  112.5220  Br 0  0  0  0  0  0  0  0  0  0  0  0
   22.3490    8.6250  113.9990   C 0  0  0  0  0  0  0  0  0  0  0  0
   23.4070    8.7370  112.9720   C 0  0  0  0  0  0  0  0  0  0  0  0
   23.3580    8.6780  111.5750   C 0  0  0  0  0  0  0  0  0  0  0  0
   24.5470    8.8530  110.8570   C 0  0  0  0  0  0  0  0  0  0  0  0
   25.7740    9.0260  111.5250   C 0  0  0  0  0  0  0  0  0  0  0  0
   26.9270    9.1090  110.8390   O 0  0  0  0  0  0  0  0  0  0  0  0
   25.8120    9.0600  112.9240   C 0  0  0  0  0  0  0  0  0  0  0  0
   24.6150    8.9510  113.6350   C 0  0  0  0  0  0  0  0  0  0  0  0
   24.4460    9.0220  115.1340   C 0  0  0  0  0  0  0  0  0  0  0  0
   22.4130   10.4820  115.5210   C 0  0  0  0  0  0  0  0  0  0  0  0
   23.1370   11.2900  116.6040   C 0  0  0  0  0  0  0  0  0  0  0  0
   22.2290   12.2960  117.3190   C 0  0  0  0  0  0  0  0  0  0  0  0
   23.0160   12.8190  118.5400   C 0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
A    1
C1
A    2
C2
A    3
C3
A    4
C4
A    5
O5
A    6
C6
A    7
BR7
A    8
C8
A    9
C9
A   10
C10
A   11
C11
A   12
C12
A   13
O13
A   14
C14
A   15
C15
A   16
C16
A   17
C17
A   18
C18
A   19
C19
A   20
C20
M  END
>  <InstanceId>
2GIU_FBR_A_600

>  <ChemCompId>
FBR

>  <PdbId>
2GIU

>  <ChainId>
A

>  <ResidueNumber>
600

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C17 O2 Br

>  <Name>
(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one

>  <SystematicName>
(9aS)-4-bromo-9a-butyl-7-hydroxy-2,9-dihydro-1H-fluoren-3-one

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C17 H19 Br O2

>  <MolecularWeight>
335.236

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1

>  <InChIKey>
FTEBGBCQCYMDPH-KRWDZBQOSA-N

>  <SMILES>
CCCC[C@@]12CCC(=O)C(=C1c3ccc(cc3C2)O)Br

$$$$
