data_3AE
# 
_chem_comp.id                                    3AE 
_chem_comp.name                                  "4-(trifluoromethyl)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 F3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-07-16 
_chem_comp.pdbx_modified_date                    2015-05-01 
_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                        190.119 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3AE 
_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        4TXF 
_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 
3AE O01 O1 O 0 1 N N N -0.303 21.639 45.545 3.853  1.115  0.004  O01 3AE 1  
3AE C01 C1 C 0 1 Y N N 0.438  20.926 42.883 1.065  1.236  -0.005 C01 3AE 2  
3AE C02 C2 C 0 1 Y N N 1.371  21.399 43.805 1.781  0.038  -0.003 C02 3AE 3  
3AE F01 F1 F 0 1 N N N 2.685  20.918 39.080 -2.963 -0.024 -1.316 F01 3AE 4  
3AE F02 F2 F 0 1 N N N 3.630  19.185 39.914 -2.946 -1.162 0.665  F02 3AE 5  
3AE O   O2 O 0 1 N N N 1.633  22.507 45.899 3.947  -1.102 0.004  O   3AE 6  
3AE C03 C3 C 0 1 N N N 0.869  21.876 45.142 3.259  0.056  0.002  C03 3AE 7  
3AE C04 C4 C 0 1 Y N N 3.095  20.900 42.203 -0.284 -1.188 -0.008 C04 3AE 8  
3AE C05 C5 C 0 1 Y N N 2.155  20.427 41.281 -0.988 0.003  -0.000 C05 3AE 9  
3AE C06 C6 C 0 1 Y N N 2.723  21.384 43.463 1.095  -1.178 -0.004 C06 3AE 10 
3AE F   F3 F 0 1 N N N 1.563  19.128 39.423 -2.974 1.123  0.659  F   3AE 11 
3AE C07 C7 C 0 1 N N N 2.518  19.907 39.915 -2.495 -0.015 0.002  C07 3AE 12 
3AE C   C8 C 0 1 Y N N 0.823  20.447 41.639 -0.314 1.212  -0.004 C   3AE 13 
3AE H1  H1 H 0 1 N N N -0.610 20.933 43.144 1.590  2.180  -0.004 H1  3AE 14 
3AE H2  H2 H 0 1 N N N 1.177  22.718 46.705 4.911  -1.040 0.007  H2  3AE 15 
3AE H3  H3 H 0 1 N N N 4.141  20.892 41.934 -0.816 -2.128 -0.009 H3  3AE 16 
3AE H4  H4 H 0 1 N N N 3.470  21.739 44.158 1.643  -2.109 -0.003 H4  3AE 17 
3AE H5  H5 H 0 1 N N N 0.076  20.088 40.947 -0.869 2.138  0.003  H5  3AE 18 
# 
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 
3AE F01 C07 SING N N 1  
3AE F   C07 SING N N 2  
3AE F02 C07 SING N N 3  
3AE C07 C05 SING N N 4  
3AE C05 C   DOUB Y N 5  
3AE C05 C04 SING Y N 6  
3AE C   C01 SING Y N 7  
3AE C04 C06 DOUB Y N 8  
3AE C01 C02 DOUB Y N 9  
3AE C06 C02 SING Y N 10 
3AE C02 C03 SING N N 11 
3AE C03 O01 DOUB N N 12 
3AE C03 O   SING N N 13 
3AE C01 H1  SING N N 14 
3AE O   H2  SING N N 15 
3AE C04 H3  SING N N 16 
3AE C06 H4  SING N N 17 
3AE C   H5  SING N N 18 
# 
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 
3AE SMILES           ACDLabs              12.01 "FC(F)(F)c1ccc(C(=O)O)cc1"                                           
3AE InChI            InChI                1.03  "InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)" 
3AE InChIKey         InChI                1.03  SWKPKONEIZGROQ-UHFFFAOYSA-N                                          
3AE SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(cc1)C(F)(F)F"                                           
3AE SMILES           CACTVS               3.385 "OC(=O)c1ccc(cc1)C(F)(F)F"                                           
3AE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=O)O)C(F)(F)F"                                           
3AE SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=O)O)C(F)(F)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 
3AE "SYSTEMATIC NAME" ACDLabs              12.01 "4-(trifluoromethyl)benzoic acid" 
3AE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(trifluoromethyl)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 
3AE "Create component"  2014-07-16 RCSB 
3AE "Modify descriptor" 2014-09-05 RCSB 
3AE "Initial release"   2015-05-06 RCSB 
# 
