data_A04
# 
_chem_comp.id                                    A04 
_chem_comp.name                                  "5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H7 F3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-26 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        272.177 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A04 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A04 OAQ  OAQ  O 0 1 N N N 1.679  0.099  9.378  3.729  1.641  -1.253 OAQ  A04 1  
A04 CAB  CAB  C 0 1 N N N 0.746  -0.143 8.584  3.961  0.704  -0.310 CAB  A04 2  
A04 OAR  OAR  O 0 1 N N N 0.879  -0.221 7.342  5.062  0.614  0.200  OAR  A04 3  
A04 CAA  CAA  C 0 1 Y N N -0.665 -0.363 9.130  2.890  -0.204 0.097  CAA  A04 4  
A04 OAP  OAP  O 0 1 Y N N -1.729 -0.628 8.319  1.630  -0.209 -0.389 OAP  A04 5  
A04 CAD  CAD  C 0 1 Y N N -1.061 -0.305 10.397 2.994  -1.205 1.040  CAD  A04 6  
A04 CAE  CAE  C 0 1 Y N N -2.376 -0.528 10.413 1.742  -1.821 1.116  CAE  A04 7  
A04 CAC  CAC  C 0 1 Y N N -2.793 -0.722 9.163  0.922  -1.178 0.216  CAC  A04 8  
A04 CAG  CAG  C 0 1 Y N N -4.059 -0.983 8.651  -0.494 -1.500 -0.043 CAG  A04 9  
A04 CAK  CAK  C 0 1 Y N N -4.151 -1.638 7.433  -0.879 -2.818 -0.295 CAK  A04 10 
A04 CAH  CAH  C 0 1 Y N N -5.396 -1.927 6.879  -2.205 -3.113 -0.536 CAH  A04 11 
A04 CAF  CAF  C 0 1 Y N N -6.551 -1.557 7.554  -3.156 -2.107 -0.530 CAF  A04 12 
A04 CAI  CAI  C 0 1 Y N N -6.458 -0.900 8.777  -2.787 -0.798 -0.282 CAI  A04 13 
A04 CAJ  CAJ  C 0 1 Y N N -5.219 -0.608 9.331  -1.461 -0.485 -0.032 CAJ  A04 14 
A04 OAS  OAS  O 0 1 N N N -5.145 0.037  10.527 -1.099 0.799  0.216  OAS  A04 15 
A04 CAL  CAL  C 0 1 N N N -5.232 1.467  10.473 -2.139 1.779  0.211  CAL  A04 16 
A04 FAN  FAN  F 0 1 N N N -4.272 1.996  9.722  -3.086 1.460  1.190  FAN  A04 17 
A04 FAO  FAO  F 0 1 N N N -6.405 1.865  9.990  -1.594 3.039  0.482  FAO  A04 18 
A04 FAM  FAM  F 0 1 N N N -5.103 1.927  11.713 -2.755 1.799  -1.045 FAM  A04 19 
A04 HOAQ HOAQ H 0 0 N N N 2.488  0.211  8.892  4.497  2.194  -1.456 HOAQ A04 20 
A04 HAD  HAD  H 0 1 N N N -0.434 -0.113 11.255 3.874  -1.463 1.610  HAD  A04 21 
A04 HAE  HAE  H 0 1 N N N -3.000 -0.548 11.294 1.470  -2.647 1.756  HAE  A04 22 
A04 HAK  HAK  H 0 1 N N N -3.251 -1.926 6.910  -0.140 -3.606 -0.301 HAK  A04 23 
A04 HAH  HAH  H 0 1 N N N -5.462 -2.436 5.929  -2.502 -4.133 -0.730 HAH  A04 24 
A04 HAF  HAF  H 0 1 N N N -7.520 -1.779 7.131  -4.192 -2.346 -0.720 HAF  A04 25 
A04 HAI  HAI  H 0 1 N N N -7.358 -0.614 9.300  -3.535 -0.019 -0.280 HAI  A04 26 
# 
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 
A04 OAQ CAB  SING N N 1  
A04 OAQ HOAQ SING N N 2  
A04 CAB OAR  DOUB N N 3  
A04 CAB CAA  SING N N 4  
A04 CAA OAP  SING Y N 5  
A04 CAA CAD  DOUB Y N 6  
A04 OAP CAC  SING Y N 7  
A04 CAD CAE  SING Y N 8  
A04 CAD HAD  SING N N 9  
A04 CAE CAC  DOUB Y N 10 
A04 CAE HAE  SING N N 11 
A04 CAC CAG  SING Y N 12 
A04 CAG CAK  SING Y N 13 
A04 CAG CAJ  DOUB Y N 14 
A04 CAK CAH  DOUB Y N 15 
A04 CAK HAK  SING N N 16 
A04 CAH CAF  SING Y N 17 
A04 CAH HAH  SING N N 18 
A04 CAF CAI  DOUB Y N 19 
A04 CAF HAF  SING N N 20 
A04 CAI CAJ  SING Y N 21 
A04 CAI HAI  SING N N 22 
A04 CAJ OAS  SING N N 23 
A04 OAS CAL  SING N N 24 
A04 CAL FAN  SING N N 25 
A04 CAL FAO  SING N N 26 
A04 CAL FAM  SING N N 27 
# 
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 
A04 SMILES           ACDLabs              10.04 "O=C(O)c2oc(c1c(OC(F)(F)F)cccc1)cc2"                                                      
A04 SMILES_CANONICAL CACTVS               3.341 "OC(=O)c1oc(cc1)c2ccccc2OC(F)(F)F"                                                        
A04 SMILES           CACTVS               3.341 "OC(=O)c1oc(cc1)c2ccccc2OC(F)(F)F"                                                        
A04 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2ccc(o2)C(=O)O)OC(F)(F)F"                                                    
A04 SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2ccc(o2)C(=O)O)OC(F)(F)F"                                                    
A04 InChI            InChI                1.03  "InChI=1S/C12H7F3O4/c13-12(14,15)19-9-4-2-1-3-7(9)8-5-6-10(18-8)11(16)17/h1-6H,(H,16,17)" 
A04 InChIKey         InChI                1.03  PSLFQKRPFOCZHR-UHFFFAOYSA-N                                                               
# 
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 
A04 "SYSTEMATIC NAME" ACDLabs              10.04 "5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid" 
A04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A04 "Create component"     2007-06-26 RCSB 
A04 "Modify aromatic_flag" 2011-06-04 RCSB 
A04 "Modify descriptor"    2011-06-04 RCSB 
# 
