data_IFA
# 
_chem_comp.id                                    IFA 
_chem_comp.name                                  
;METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 F2 I N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-09 
_chem_comp.pdbx_modified_date                    2009-02-13 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        461.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IFA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
IFA FAF  FAF  F 0 1 N N N 21.220 -2.356 -7.965  -2.755 2.395  -1.649 FAF  IFA 1  
IFA CAT  CAT  C 0 1 Y N N 21.181 -1.160 -8.563  -2.104 3.162  -0.746 CAT  IFA 2  
IFA CAJ  CAJ  C 0 1 Y N N 21.200 -1.149 -9.959  -2.331 4.525  -0.704 CAJ  IFA 3  
IFA CAS  CAS  C 0 1 Y N N 21.151 0.047  -10.653 -1.663 5.311  0.221  CAS  IFA 4  
IFA FAE  FAE  F 0 1 N N N 21.169 0.043  -12.002 -1.887 6.642  0.259  FAE  IFA 5  
IFA CAH  CAH  C 0 1 Y N N 21.097 1.240  -9.927  -0.766 4.735  1.107  CAH  IFA 6  
IFA CAI  CAI  C 0 1 Y N N 21.098 1.221  -8.521  -0.534 3.376  1.072  CAI  IFA 7  
IFA CAY  CAY  C 0 1 Y N N 21.121 0.013  -7.799  -1.206 2.579  0.148  CAY  IFA 8  
IFA CAW  CAW  C 0 1 Y N N 21.133 -0.030 -6.363  -0.963 1.116  0.111  CAW  IFA 9  
IFA CAL  CAL  C 0 1 Y N N 20.165 0.654  -5.610  0.338  0.629  0.075  CAL  IFA 10 
IFA CAK  CAK  C 0 1 Y N N 22.061 -0.733 -5.565  -2.042 0.229  0.119  CAK  IFA 11 
IFA CAU  CAU  C 0 1 Y N N 22.100 -0.798 -4.112  -1.823 -1.132 0.086  CAU  IFA 12 
IFA IAG  IAG  I 0 1 N N N 23.632 -1.941 -3.210  -3.450 -2.452 0.098  IAG  IFA 13 
IFA CAV  CAV  C 0 1 Y N N 21.214 -0.097 -3.199  -0.527 -1.630 0.044  CAV  IFA 14 
IFA OAD  OAD  O 0 1 N N N 21.066 -0.059 -1.972  -0.316 -2.970 0.012  OAD  IFA 15 
IFA CAX  CAX  C 0 1 Y N N 20.173 0.625  -4.150  0.562  -0.748 0.041  CAX  IFA 16 
IFA CAR  CAR  C 0 1 N N N 18.960 1.468  -3.613  1.940  -1.273 0.003  CAR  IFA 17 
IFA OAC  OAC  O 0 1 N N N 18.081 2.032  -4.306  2.133  -2.474 -0.027 OAC  IFA 18 
IFA NAO  NAO  N 0 1 N N N 18.854 1.508  -2.275  2.986  -0.423 0.000  NAO  IFA 19 
IFA CAM  CAM  C 0 1 N N N 17.847 2.135  -1.409  4.354  -0.944 -0.038 CAM  IFA 20 
IFA CAN  CAN  C 0 1 N N N 16.648 1.186  -1.474  5.345  0.222  -0.032 CAN  IFA 21 
IFA CAQ  CAQ  C 0 1 N N N 15.940 0.983  -0.153  6.752  -0.315 -0.071 CAQ  IFA 22 
IFA OAB  OAB  O 0 1 N N N 16.084 1.774  0.770   6.944  -1.508 -0.101 OAB  IFA 23 
IFA OAP  OAP  O 0 1 N N N 15.068 -0.170 0.036   7.794  0.532  -0.073 OAP  IFA 24 
IFA CAA  CAA  C 0 1 N N N 13.988 -0.125 0.974   9.121  -0.055 -0.112 CAA  IFA 25 
IFA HAJ  HAJ  H 0 1 N N N 21.253 -2.081 -10.501 -3.029 4.977  -1.392 HAJ  IFA 26 
IFA HAH  HAH  H 0 1 N N N 21.054 2.184  -10.450 -0.248 5.353  1.826  HAH  IFA 27 
IFA HAI  HAI  H 0 1 N N N 21.081 2.157  -7.982  0.166  2.930  1.764  HAI  IFA 28 
IFA HAL  HAL  H 0 1 N N N 19.397 1.214  -6.122  1.173  1.314  0.073  HAL  IFA 29 
IFA HAK  HAK  H 0 1 N N N 22.827 -1.284 -6.091  -3.051 0.611  0.152  HAK  IFA 30 
IFA HOAD HOAD H 0 0 N N N 21.917 -0.049 -1.550  -0.277 -3.340 -0.881 HOAD IFA 31 
IFA HNAO HNAO H 0 0 N N N 19.584 1.030  -1.786  2.832  0.535  0.024  HNAO IFA 32 
IFA HAM1 1HAM H 0 0 N N N 18.217 2.239  -0.378  4.528  -1.573 0.836  HAM1 IFA 33 
IFA HAM2 2HAM H 0 0 N N N 17.592 3.154  -1.735  4.493  -1.535 -0.943 HAM2 IFA 34 
IFA HAN1 1HAN H 0 0 N N N 15.922 1.608  -2.185  5.171  0.850  -0.905 HAN1 IFA 35 
IFA HAN2 2HAN H 0 0 N N N 17.038 0.204  -1.779  5.206  0.812  0.874  HAN2 IFA 36 
IFA HAA1 1HAA H 0 0 N N N 14.391 -0.113 1.998   9.228  -0.652 -1.017 HAA1 IFA 37 
IFA HAA2 2HAA H 0 0 N N N 13.393 0.784  0.804   9.869  0.738  -0.109 HAA2 IFA 38 
IFA HAA3 3HAA H 0 0 N N N 13.350 -1.011 0.841   9.263  -0.691 0.762  HAA3 IFA 39 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
IFA FAF CAT  SING N N 1  
IFA CAT CAJ  SING Y N 2  
IFA CAT CAY  DOUB Y N 3  
IFA CAJ CAS  DOUB Y N 4  
IFA CAJ HAJ  SING N N 5  
IFA CAS FAE  SING N N 6  
IFA CAS CAH  SING Y N 7  
IFA CAH CAI  DOUB Y N 8  
IFA CAH HAH  SING N N 9  
IFA CAI CAY  SING Y N 10 
IFA CAI HAI  SING N N 11 
IFA CAY CAW  SING N N 12 
IFA CAW CAL  DOUB Y N 13 
IFA CAW CAK  SING Y N 14 
IFA CAL CAX  SING Y N 15 
IFA CAL HAL  SING N N 16 
IFA CAK CAU  DOUB Y N 17 
IFA CAK HAK  SING N N 18 
IFA CAU IAG  SING N N 19 
IFA CAU CAV  SING Y N 20 
IFA CAV CAX  DOUB Y N 21 
IFA CAV OAD  SING N N 22 
IFA OAD HOAD SING N N 23 
IFA CAX CAR  SING N N 24 
IFA CAR OAC  DOUB N N 25 
IFA CAR NAO  SING N N 26 
IFA NAO CAM  SING N N 27 
IFA NAO HNAO SING N N 28 
IFA CAM CAN  SING N N 29 
IFA CAM HAM1 SING N N 30 
IFA CAM HAM2 SING N N 31 
IFA CAN CAQ  SING N N 32 
IFA CAN HAN1 SING N N 33 
IFA CAN HAN2 SING N N 34 
IFA CAQ OAP  SING N N 35 
IFA CAQ OAB  DOUB N N 36 
IFA OAP CAA  SING N N 37 
IFA CAA HAA1 SING N N 38 
IFA CAA HAA2 SING N N 39 
IFA CAA HAA3 SING N N 40 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
IFA SMILES           ACDLabs              10.04 Ic2cc(c1ccc(F)cc1F)cc(C(=O)NCCC(=O)OC)c2O                                                                                             
IFA InChI            InChI                1.02b InChI=1/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)/f/h21H 
IFA InChIKey         InChI                1.02b ZMRRBWRMQPQQAN-PKSOQXRJCI                                                                                                             
IFA SMILES_CANONICAL CACTVS               3.341 COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F                                                                                             
IFA SMILES           CACTVS               3.341 COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F                                                                                             
IFA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F                                                                                             
IFA SMILES           "OpenEye OEToolkits" 1.5.0 COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F                                                                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
IFA "SYSTEMATIC NAME" ACDLabs              10.04 
;methyl N-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alaninate
;
IFA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodo-phenyl]carbonylamino]propanoate" 
# 
