data_BF3
# 
_chem_comp.id                                    BF3 
_chem_comp.name                                  "2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H9 Cl F N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-10-08 
_chem_comp.pdbx_modified_date                    2012-10-26 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        321.688 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BF3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4BE0 
_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 
BF3 OAA  OAA  O  0 1 N N N -37.298 33.117 -22.864 -0.043 1.743  1.628  OAA  BF3 1  
BF3 OAB  OAB  O  0 1 N N N -35.953 34.387 -18.767 1.205  -2.421 0.450  OAB  BF3 2  
BF3 OAC  OAC  O  0 1 N N N -36.594 29.113 -17.829 5.533  0.388  -1.447 OAC  BF3 3  
BF3 OAD  OAD  O  0 1 N N N -36.054 31.781 -17.349 3.915  -1.776 -0.879 OAD  BF3 4  
BF3 FAE  FAE  F  0 1 N N N -38.060 36.736 -19.496 -2.278 1.326  0.873  FAE  BF3 5  
BF3 CLA  CLA  CL 0 0 N N N -40.414 38.226 -19.751 -4.402 1.606  -1.154 CLA  BF3 6  
BF3 CAG  CAG  C  0 1 Y N N -39.235 37.005 -23.374 -3.385 -2.244 -0.854 CAG  BF3 7  
BF3 CAH  CAH  C  0 1 Y N N -40.002 37.632 -22.382 -4.000 -1.070 -1.243 CAH  BF3 8  
BF3 CAI  CAI  C  0 1 Y N N -37.120 29.627 -20.138 3.958  1.851  -0.441 CAI  BF3 9  
BF3 CAJ  CAJ  C  0 1 Y N N -38.101 36.264 -23.066 -2.398 -2.221 0.114  CAJ  BF3 10 
BF3 CAK  CAK  C  0 1 Y N N -37.249 30.554 -21.162 2.754  2.058  0.212  CAK  BF3 11 
BF3 CAL  CAL  C  0 1 N N N -36.457 35.450 -21.414 -0.951 -0.999 1.750  CAL  BF3 12 
BF3 CAM  CAM  C  0 1 Y N N -36.716 30.024 -18.852 4.350  0.575  -0.807 CAM  BF3 13 
BF3 CAN  CAN  C  0 1 Y N N -36.441 31.371 -18.597 3.531  -0.525 -0.520 CAN  BF3 14 
BF3 CAO  CAO  C  0 1 Y N N -39.580 37.513 -21.068 -3.629 0.131  -0.665 CAO  BF3 15 
BF3 CAP  CAP  C  0 1 Y N N -38.441 36.811 -20.767 -2.641 0.154  0.306  CAP  BF3 16 
BF3 CAQ  CAQ  C  0 1 Y N N -37.714 36.158 -21.740 -2.026 -1.023 0.695  CAQ  BF3 17 
BF3 CAR  CAR  C  0 1 N N N -36.980 33.054 -21.677 0.622  0.837  1.166  CAR  BF3 18 
BF3 CAS  CAS  C  0 1 N N N -36.328 33.677 -19.698 1.237  -1.214 0.586  CAS  BF3 19 
BF3 CAT  CAT  C  0 1 Y N N -36.967 31.892 -20.900 1.931  0.981  0.504  CAT  BF3 20 
BF3 CAU  CAU  C  0 1 Y N N -36.548 32.302 -19.628 2.323  -0.325 0.135  CAU  BF3 21 
BF3 NAV  NAV  N  0 1 N N N -36.627 34.098 -20.927 0.287  -0.466 1.175  NAV  BF3 22 
BF3 HOAC HOAC H  0 0 N N N -36.313 29.559 -17.039 6.281  0.235  -0.854 HOAC BF3 23 
BF3 HOAD HOAD H  0 0 N N N -35.892 32.717 -17.359 4.432  -2.237 -0.204 HOAD BF3 24 
BF3 HAG  HAG  H  0 1 N N N -39.534 37.101 -24.407 -3.677 -3.182 -1.304 HAG  BF3 25 
BF3 HAH  HAH  H  0 1 N N N -40.892 38.189 -22.634 -4.770 -1.089 -2.000 HAH  BF3 26 
BF3 HAI  HAI  H  0 1 N N N -37.333 28.586 -20.332 4.595  2.693  -0.671 HAI  BF3 27 
BF3 HAJ  HAJ  H  0 1 N N N -37.532 35.780 -23.846 -1.918 -3.140 0.418  HAJ  BF3 28 
BF3 HAK  HAK  H  0 1 N N N -37.563 30.243 -22.147 2.457  3.057  0.493  HAK  BF3 29 
BF3 HAL  HAL  H  0 1 N N N -35.841 35.410 -22.325 -1.269 -0.366 2.579  HAL  BF3 30 
BF3 HALA HALA H  0 0 N N N -35.930 36.028 -20.640 -0.775 -2.012 2.113  HALA BF3 31 
# 
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 
BF3 OAA CAR  DOUB N N 1  
BF3 OAB CAS  DOUB N N 2  
BF3 OAC CAM  SING N N 3  
BF3 OAD CAN  SING N N 4  
BF3 FAE CAP  SING N N 5  
BF3 CLA CAO  SING N N 6  
BF3 CAG CAH  DOUB Y N 7  
BF3 CAG CAJ  SING Y N 8  
BF3 CAH CAO  SING Y N 9  
BF3 CAI CAK  DOUB Y N 10 
BF3 CAI CAM  SING Y N 11 
BF3 CAJ CAQ  DOUB Y N 12 
BF3 CAK CAT  SING Y N 13 
BF3 CAL CAQ  SING N N 14 
BF3 CAL NAV  SING N N 15 
BF3 CAM CAN  DOUB Y N 16 
BF3 CAN CAU  SING Y N 17 
BF3 CAO CAP  DOUB Y N 18 
BF3 CAP CAQ  SING Y N 19 
BF3 CAR CAT  SING N N 20 
BF3 CAR NAV  SING N N 21 
BF3 CAS CAU  SING N N 22 
BF3 CAS NAV  SING N N 23 
BF3 CAT CAU  DOUB Y N 24 
BF3 OAC HOAC SING N N 25 
BF3 OAD HOAD SING N N 26 
BF3 CAG HAG  SING N N 27 
BF3 CAH HAH  SING N N 28 
BF3 CAI HAI  SING N N 29 
BF3 CAJ HAJ  SING N N 30 
BF3 CAK HAK  SING N N 31 
BF3 CAL HAL  SING N N 32 
BF3 CAL HALA SING N N 33 
# 
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 
BF3 SMILES           ACDLabs              12.01 "Clc1cccc(c1F)CN3C(=O)c2ccc(O)c(O)c2C3=O"                                                               
BF3 InChI            InChI                1.03  "InChI=1S/C15H9ClFNO4/c16-9-3-1-2-7(12(9)17)6-18-14(21)8-4-5-10(19)13(20)11(8)15(18)22/h1-5,19-20H,6H2" 
BF3 InChIKey         InChI                1.03  WMFOJSRDGWZYSC-UHFFFAOYSA-N                                                                             
BF3 SMILES_CANONICAL CACTVS               3.370 "Oc1ccc2C(=O)N(Cc3cccc(Cl)c3F)C(=O)c2c1O"                                                               
BF3 SMILES           CACTVS               3.370 "Oc1ccc2C(=O)N(Cc3cccc(Cl)c3F)C(=O)c2c1O"                                                               
BF3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Cl)F)CN2C(=O)c3ccc(c(c3C2=O)O)O"                                                           
BF3 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Cl)F)CN2C(=O)c3ccc(c(c3C2=O)O)O"                                                           
# 
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 
BF3 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione"            
BF3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-4,5-bis(oxidanyl)isoindole-1,3-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BF3 "Create component" 2012-10-08 EBI  
BF3 "Initial release"  2012-10-26 RCSB 
# 
