data_ACJ
# 
_chem_comp.id                                    ACJ 
_chem_comp.name                                  "5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H7 Cl F3 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-12 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        361.657 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ACJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2IVD 
_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 
ACJ O3  O3  O  0  1 N N N 79.922 33.123 33.771 4.214  1.182  -1.899 O3  ACJ 1  
ACJ C11 C11 C  0  1 N N N 80.106 34.309 33.415 3.916  0.038  -1.622 C11 ACJ 2  
ACJ O2  O2  O  0  1 N N N 81.249 34.746 33.132 4.392  -0.981 -2.364 O2  ACJ 3  
ACJ C9  C9  C  0  1 Y N N 78.556 35.638 32.020 1.867  -0.988 -0.648 C9  ACJ 4  
ACJ C14 C14 C  0  1 Y N N 78.121 35.740 34.457 3.355  0.250  0.795  C14 ACJ 5  
ACJ C8  C8  C  0  1 Y N N 77.467 36.486 31.817 1.042  -1.241 0.435  C8  ACJ 6  
ACJ N1  N1  N  1  1 N N N 78.403 35.401 35.742 4.587  1.048  0.988  N1  ACJ 7  
ACJ C13 C13 C  0  1 Y N N 77.043 36.597 34.201 2.523  -0.003 1.866  C13 ACJ 8  
ACJ O5  O5  O  -1 1 N N N 79.462 34.551 36.061 4.805  1.582  2.060  O5  ACJ 9  
ACJ C12 C12 C  0  1 Y N N 76.717 36.963 32.893 1.371  -0.748 1.691  C12 ACJ 10 
ACJ O1  O1  O  0  1 N N N 77.148 36.862 30.540 -0.092 -1.973 0.269  O1  ACJ 11 
ACJ C7  C7  C  0  1 Y N N 77.648 36.185 29.449 -1.117 -1.088 0.152  C7  ACJ 12 
ACJ O4  O4  O  0  1 N N N 77.614 35.909 36.769 5.383  1.171  0.073  O4  ACJ 13 
ACJ C6  C6  C  0  1 Y N N 78.887 36.492 28.881 -0.857 0.273  0.094  C6  ACJ 14 
ACJ C10 C10 C  0  1 Y N N 78.924 35.232 33.296 3.030  -0.237 -0.472 C10 ACJ 15 
ACJ C4  C4  C  0  1 Y N N 76.828 35.097 28.850 -2.426 -1.546 0.085  C4  ACJ 16 
ACJ C5  C5  C  0  1 Y N N 79.327 35.765 27.771 -1.900 1.170  -0.025 C5  ACJ 17 
ACJ C2  C2  C  0  1 Y N N 78.551 34.741 27.205 -3.204 0.713  -0.086 C2  ACJ 18 
ACJ CL1 CL1 CL 0  0 N N N 75.243 34.732 29.590 -2.756 -3.248 0.158  CL1 ACJ 19 
ACJ C3  C3  C  0  1 Y N N 77.301 34.403 27.740 -3.467 -0.643 -0.028 C3  ACJ 20 
ACJ C1  C1  C  0  1 N N N 79.076 33.984 26.017 -4.340 1.695  -0.216 C1  ACJ 21 
ACJ F1  F1  F  0  1 N N N 78.554 32.772 25.998 -4.605 1.926  -1.570 F1  ACJ 22 
ACJ F2  F2  F  0  1 N N N 80.397 33.897 26.086 -5.481 1.171  0.400  F2  ACJ 23 
ACJ F3  F3  F  0  1 N N N 78.733 34.596 24.904 -3.988 2.899  0.403  F3  ACJ 24 
ACJ H2  H2  H  0  1 N N N 81.889 34.051 33.235 4.972  -0.801 -3.117 H2  ACJ 25 
ACJ H9  H9  H  0  1 N N N 79.123 35.291 31.169 1.611  -1.371 -1.625 H9  ACJ 26 
ACJ H13 H13 H  0  1 N N N 76.457 36.979 35.024 2.773  0.378  2.845  H13 ACJ 27 
ACJ H12 H12 H  0  1 N N N 75.879 37.620 32.713 0.726  -0.948 2.533  H12 ACJ 28 
ACJ H6  H6  H  0  1 N N N 79.497 37.281 29.294 0.161  0.631  0.142  H6  ACJ 29 
ACJ H5  H5  H  0  1 N N N 80.289 35.997 27.338 -1.698 2.230  -0.071 H5  ACJ 30 
ACJ H3  H3  H  0  1 N N N 76.712 33.614 27.297 -4.486 -0.997 -0.075 H3  ACJ 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 
ACJ O3  C11 DOUB N N 1  
ACJ C11 O2  SING N N 2  
ACJ C11 C10 SING N N 3  
ACJ O2  H2  SING N N 4  
ACJ C9  C8  SING Y N 5  
ACJ C9  C10 DOUB Y N 6  
ACJ C9  H9  SING N N 7  
ACJ C14 N1  SING N N 8  
ACJ C14 C13 DOUB Y N 9  
ACJ C14 C10 SING Y N 10 
ACJ C8  C12 DOUB Y N 11 
ACJ C8  O1  SING N N 12 
ACJ N1  O5  SING N N 13 
ACJ N1  O4  DOUB N N 14 
ACJ C13 C12 SING Y N 15 
ACJ C13 H13 SING N N 16 
ACJ C12 H12 SING N N 17 
ACJ O1  C7  SING N N 18 
ACJ C7  C6  DOUB Y N 19 
ACJ C7  C4  SING Y N 20 
ACJ C6  C5  SING Y N 21 
ACJ C6  H6  SING N N 22 
ACJ C4  CL1 SING N N 23 
ACJ C4  C3  DOUB Y N 24 
ACJ C5  C2  DOUB Y N 25 
ACJ C5  H5  SING N N 26 
ACJ C2  C3  SING Y N 27 
ACJ C2  C1  SING N N 28 
ACJ C3  H3  SING N N 29 
ACJ C1  F1  SING N N 30 
ACJ C1  F2  SING N N 31 
ACJ C1  F3  SING N N 32 
# 
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 
ACJ SMILES           ACDLabs              10.04 "Clc2cc(ccc2Oc1cc(C(=O)O)c([N+]([O-])=O)cc1)C(F)(F)F"                                                        
ACJ SMILES_CANONICAL CACTVS               3.341 "OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O"                                                          
ACJ SMILES           CACTVS               3.341 "OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O"                                                          
ACJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(c(c2)C(=O)O)[N+](=O)[O-]"                                                      
ACJ SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(c(c2)C(=O)O)[N+](=O)[O-]"                                                      
ACJ InChI            InChI                1.03  "InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)" 
ACJ InChIKey         InChI                1.03  NUFNQYOELLVIPL-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 
ACJ "SYSTEMATIC NAME" ACDLabs              10.04 "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid"  
ACJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic 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 
ACJ "Create component"  2006-06-12 EBI  
ACJ "Modify descriptor" 2011-06-04 RCSB 
# 
