3FC8_IFA_A_3000
  RCSB PDB12061708343D
Coordinates from PDB:3FC8:A:3000 Model:1 without hydrogens
 25 26  0  0  0  0            999 V2000
   21.2200   -2.3560   -7.9650   F 0  0  0  0  0  0  0  0  0  0  0  0
   21.1810   -1.1600   -8.5630   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.2000   -1.1490   -9.9590   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.1510    0.0470  -10.6530   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.1690    0.0430  -12.0020   F 0  0  0  0  0  0  0  0  0  0  0  0
   21.0970    1.2400   -9.9270   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.0980    1.2210   -8.5210   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.1210    0.0130   -7.7990   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.1330   -0.0300   -6.3630   C 0  0  0  0  0  0  0  0  0  0  0  0
   20.1650    0.6540   -5.6100   C 0  0  0  0  0  0  0  0  0  0  0  0
   22.0610   -0.7330   -5.5650   C 0  0  0  0  0  0  0  0  0  0  0  0
   22.1000   -0.7980   -4.1120   C 0  0  0  0  0  0  0  0  0  0  0  0
   23.6320   -1.9410   -3.2100   I 0  0  0  0  0  0  0  0  0  0  0  0
   21.2140   -0.0970   -3.1990   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.0660   -0.0590   -1.9720   O 0  0  0  0  0  0  0  0  0  0  0  0
   20.1730    0.6250   -4.1500   C 0  0  0  0  0  0  0  0  0  0  0  0
   18.9600    1.4680   -3.6130   C 0  0  0  0  0  0  0  0  0  0  0  0
   18.0810    2.0320   -4.3060   O 0  0  0  0  0  0  0  0  0  0  0  0
   18.8540    1.5080   -2.2750   N 0  0  0  0  0  0  0  0  0  0  0  0
   17.8470    2.1350   -1.4090   C 0  0  0  0  0  0  0  0  0  0  0  0
   16.6480    1.1860   -1.4740   C 0  0  0  0  0  0  0  0  0  0  0  0
   15.9400    0.9830   -0.1530   C 0  0  0  0  0  0  0  0  0  0  0  0
   16.0840    1.7740    0.7700   O 0  0  0  0  0  0  0  0  0  0  0  0
   15.0680   -0.1700    0.0360   O 0  0  0  0  0  0  0  0  0  0  0  0
   13.9880   -0.1250    0.9740   C 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  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 16  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 16  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
A    1
FAF
A    2
CAT
A    3
CAJ
A    4
CAS
A    5
FAE
A    6
CAH
A    7
CAI
A    8
CAY
A    9
CAW
A   10
CAL
A   11
CAK
A   12
CAU
A   13
IAG
A   14
CAV
A   15
OAD
A   16
CAX
A   17
CAR
A   18
OAC
A   19
NAO
A   20
CAM
A   21
CAN
A   22
CAQ
A   23
OAB
A   24
OAP
A   25
CAA
M  END
>  <InstanceId>
3FC8_IFA_A_3000

>  <ChemCompId>
IFA

>  <PdbId>
3FC8

>  <ChainId>
A

>  <ResidueNumber>
3000

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C17 N O4 F2 I

>  <Name>
METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE

>  <SystematicName>
methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodo-phenyl]carbonylamino]propanoate

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C17 H14 F2 I N O4

>  <MolecularWeight>
461.199

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>


>  <InChI>
InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)

>  <InChIKey>
ZMRRBWRMQPQQAN-UHFFFAOYSA-N

>  <SMILES>
COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F

$$$$
