3FR4_F8A_A_501
  RCSB PDB12061708383D
Coordinates from PDB:3FR4:A:501 Model:1 without hydrogens
 27 30  0  0  0  0            999 V2000
   20.3950    4.6200   -4.4170   F 0  0  0  0  0  0  0  0  0  0  0  0
   20.7030    4.9190   -3.1670   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.9640    5.2030   -3.0900   F 0  0  0  0  0  0  0  0  0  0  0  0
   19.9950    5.9550   -2.7770   F 0  0  0  0  0  0  0  0  0  0  0  0
   20.4010    3.7500   -2.2880   C 0  0  0  0  0  0  0  0  0  0  0  0
   19.9760    2.5550   -2.8580   C 0  0  0  0  0  0  0  0  0  0  0  0
   19.6820    1.4850   -2.0170   C 0  0  0  0  0  0  0  0  0  0  0  0
   19.7740    1.5780   -0.6120   C 0  0  0  0  0  0  0  0  0  0  0  0
   20.1640    2.7710    0.0000   C 0  0  0  0  0  0  0  0  0  0  0  0
   20.4800    3.8660   -0.8070   C 0  0  0  0  0  0  0  0  0  0  0  0
   20.9260    5.1790   -0.2250   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.4570    5.0260    1.1210   N 0  0  0  0  0  0  0  0  0  0  0  0
   22.7140    4.5740    1.3980   C 0  0  0  0  0  0  0  0  0  0  0  0
   23.8180    4.1210    0.4600   C 0  0  0  0  0  0  0  0  0  0  0  0
   24.8850    3.4450    1.3050   C 0  0  0  0  0  0  0  0  0  0  0  0
   25.2600    4.3070    2.5090   C 0  0  0  0  0  0  0  0  0  0  0  0
   24.1770    4.1370    3.5630   C 0  0  0  0  0  0  0  0  0  0  0  0
   22.9100    4.5650    2.8620   C 0  0  0  0  0  0  0  0  0  0  0  0
   20.7670    5.3270    2.2600   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.6440    5.0790    3.4170   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.1880    5.3230    4.7020   C 0  0  0  0  0  0  0  0  0  0  0  0
   19.8870    5.8090    4.8690   C 0  0  0  0  0  0  0  0  0  0  0  0
   19.0280    6.0820    3.8130   C 0  0  0  0  0  0  0  0  0  0  0  0
   19.3660    5.8490    2.4760   C 0  0  0  0  0  0  0  0  0  0  0  0
   18.2880    6.2340    1.4770   C 0  0  0  0  0  0  0  0  0  0  0  0
   17.7130    7.3010    1.6220   O 0  0  0  0  0  0  0  0  0  0  0  0
   17.8730    5.4740    0.4670   O 0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  5  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 13  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 27 25  2  0  0  0  0
 25 26  1  0  0  0  0
A    1
F27
A    2
C24
A    3
F25
A    4
F26
A    5
C19
A    6
C20
A    7
C21
A    8
C22
A    9
C23
A   10
C18
A   11
C17
A   12
N9
A   13
C8
A   14
C16
A   15
C15
A   16
C14
A   17
C13
A   18
C7
A   19
C1
A   20
C6
A   21
C5
A   22
C4
A   23
C3
A   24
C2
A   25
C10
A   26
O12
A   27
O11
M  END
>  <InstanceId>
3FR4_F8A_A_501

>  <ChemCompId>
F8A

>  <PdbId>
3FR4

>  <ChainId>
A

>  <ResidueNumber>
501

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C21 N O2 F3

>  <Name>
9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

>  <SystematicName>
9-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C21 H18 F3 N O2

>  <MolecularWeight>
373.368

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C21H18F3NO2/c22-21(23,24)17-10-3-1-6-13(17)12-25-18-11-4-2-7-14(18)15-8-5-9-16(19(15)25)20(26)27/h1,3,5-6,8-10H,2,4,7,11-12H2,(H,26,27)

>  <InChIKey>
XAYKLHUEULGGGJ-UHFFFAOYSA-N

>  <SMILES>
c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3)C(F)(F)F

$$$$
