data_CF1
# 
_chem_comp.id                                    CF1 
_chem_comp.name                                  "2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-5-methoxybenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 Cl F3 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-06-04 
_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                        345.701 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CF1 
_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        3HP9 
_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 
CF1 O23  O23  O  0 1 N N N 36.009 0.776  52.158 -1.741 1.074  3.136  O23  CF1 1  
CF1 C23  C23  C  0 1 N N N 35.648 -0.381 51.860 -1.197 1.229  1.913  C23  CF1 2  
CF1 O24  O24  O  0 1 N N N 36.117 -0.950 50.852 -0.123 1.782  1.791  O24  CF1 3  
CF1 C21  C21  C  0 1 Y N N 34.636 -1.094 52.730 -1.906 0.727  0.723  C21  CF1 4  
CF1 C5   C5   C  0 1 Y N N 34.231 -2.391 52.401 -3.119 0.047  0.862  C5   CF1 5  
CF1 C4   C4   C  0 1 Y N N 33.298 -3.059 53.200 -3.778 -0.421 -0.259 C4   CF1 6  
CF1 O1   O1   O  0 1 N N N 32.896 -4.336 52.880 -4.959 -1.083 -0.124 O1   CF1 7  
CF1 C2   C2   C  0 1 N N N 33.780 -5.453 53.046 -5.587 -1.540 -1.323 C2   CF1 8  
CF1 C3   C3   C  0 1 Y N N 32.761 -2.430 54.322 -3.240 -0.217 -1.524 C3   CF1 9  
CF1 C8   C8   C  0 1 Y N N 33.162 -1.138 54.658 -2.043 0.454  -1.673 C8   CF1 10 
CF1 C7   C7   C  0 1 Y N N 34.083 -0.460 53.854 -1.370 0.935  -0.558 C7   CF1 11 
CF1 N1   N1   N  0 1 N N N 34.433 0.824  54.125 -0.167 1.617  -0.709 N1   CF1 12 
CF1 C9   C9   C  0 1 Y N N 33.612 1.841  54.525 1.044  0.946  -0.518 C9   CF1 13 
CF1 C10  C10  C  0 1 Y N N 34.220 3.037  54.873 2.243  1.650  -0.552 C10  CF1 14 
CF1 CL1  CL1  CL 0 0 N N N 35.987 3.157  54.783 2.238  3.363  -0.830 CL1  CF1 15 
CF1 C11  C11  C  0 1 Y N N 33.482 4.140  55.282 3.439  0.983  -0.362 C11  CF1 16 
CF1 C12  C12  C  0 1 Y N N 32.103 4.050  55.356 3.443  -0.382 -0.140 C12  CF1 17 
CF1 C15  C15  C  0 1 Y N N 32.216 1.747  54.584 1.053  -0.424 -0.290 C15  CF1 18 
CF1 C13  C13  C  0 1 Y N N 31.467 2.855  55.001 2.253  -1.084 -0.107 C13  CF1 19 
CF1 C14  C14  C  0 1 N N N 29.973 2.799  55.093 2.263  -2.571 0.141  C14  CF1 20 
CF1 F1   F1   F  0 1 N N N 29.620 3.156  56.307 2.344  -3.247 -1.081 F1   CF1 21 
CF1 F3   F3   F  0 1 N N N 29.461 3.641  54.225 3.367  -2.904 0.933  F3   CF1 22 
CF1 F2   F2   F  0 1 N N N 29.511 1.588  54.833 1.086  -2.941 0.802  F2   CF1 23 
CF1 HO23 HO23 H  0 0 N N N 36.643 1.084  51.521 -1.239 1.419  3.887  HO23 CF1 24 
CF1 H5   H5   H  0 1 N N N 34.640 -2.878 51.528 -3.540 -0.114 1.844  H5   CF1 25 
CF1 H2   H2   H  0 1 N N N 34.006 -5.891 52.063 -5.802 -0.688 -1.968 H2   CF1 26 
CF1 H2A  H2A  H  0 1 N N N 34.713 -5.115 53.520 -4.922 -2.230 -1.842 H2A  CF1 27 
CF1 H2B  H2B  H  0 1 N N N 33.298 -6.210 53.683 -6.518 -2.050 -1.074 H2B  CF1 28 
CF1 H3   H3   H  0 1 N N N 32.033 -2.944 54.932 -3.761 -0.586 -2.395 H3   CF1 29 
CF1 H8   H8   H  0 1 N N N 32.761 -0.661 55.540 -1.632 0.608  -2.660 H8   CF1 30 
CF1 HN1  HN1  H  0 1 N N N 35.401 1.051  54.020 -0.169 2.557  -0.947 HN1  CF1 31 
CF1 H11  H11  H  0 1 N N N 33.981 5.062  55.541 4.370  1.528  -0.388 H11  CF1 32 
CF1 H12  H12  H  0 1 N N N 31.521 4.898  55.686 4.379  -0.901 0.007  H12  CF1 33 
CF1 H15  H15  H  0 1 N N N 31.721 0.827  54.310 0.123  -0.973 -0.259 H15  CF1 34 
# 
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 
CF1 C23 O23  SING N N 1  
CF1 O23 HO23 SING N N 2  
CF1 O24 C23  DOUB N N 3  
CF1 C23 C21  SING N N 4  
CF1 C5  C21  DOUB Y N 5  
CF1 C21 C7   SING Y N 6  
CF1 C5  C4   SING Y N 7  
CF1 C5  H5   SING N N 8  
CF1 O1  C4   SING N N 9  
CF1 C4  C3   DOUB Y N 10 
CF1 O1  C2   SING N N 11 
CF1 C2  H2   SING N N 12 
CF1 C2  H2A  SING N N 13 
CF1 C2  H2B  SING N N 14 
CF1 C3  C8   SING Y N 15 
CF1 C3  H3   SING N N 16 
CF1 C7  C8   DOUB Y N 17 
CF1 C8  H8   SING N N 18 
CF1 C7  N1   SING N N 19 
CF1 N1  C9   SING N N 20 
CF1 N1  HN1  SING N N 21 
CF1 C9  C15  DOUB Y N 22 
CF1 C9  C10  SING Y N 23 
CF1 CL1 C10  SING N N 24 
CF1 C10 C11  DOUB Y N 25 
CF1 C11 C12  SING Y N 26 
CF1 C11 H11  SING N N 27 
CF1 C13 C12  DOUB Y N 28 
CF1 C12 H12  SING N N 29 
CF1 C15 C13  SING Y N 30 
CF1 C15 H15  SING N N 31 
CF1 C13 C14  SING N N 32 
CF1 F3  C14  SING N N 33 
CF1 F2  C14  SING N N 34 
CF1 C14 F1   SING N N 35 
# 
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 
CF1 SMILES           ACDLabs              10.04 "Clc2ccc(cc2Nc1ccc(OC)cc1C(=O)O)C(F)(F)F"                                                                         
CF1 SMILES_CANONICAL CACTVS               3.341 "COc1ccc(Nc2cc(ccc2Cl)C(F)(F)F)c(c1)C(O)=O"                                                                       
CF1 SMILES           CACTVS               3.341 "COc1ccc(Nc2cc(ccc2Cl)C(F)(F)F)c(c1)C(O)=O"                                                                       
CF1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(c(c1)C(=O)O)Nc2cc(ccc2Cl)C(F)(F)F"                                                                       
CF1 SMILES           "OpenEye OEToolkits" 1.5.0 "COc1ccc(c(c1)C(=O)O)Nc2cc(ccc2Cl)C(F)(F)F"                                                                       
CF1 InChI            InChI                1.03  "InChI=1S/C15H11ClF3NO3/c1-23-9-3-5-12(10(7-9)14(21)22)20-13-6-8(15(17,18)19)2-4-11(13)16/h2-7,20H,1H3,(H,21,22)" 
CF1 InChIKey         InChI                1.03  FYBDCWMCUHIQSM-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 
CF1 "SYSTEMATIC NAME" ACDLabs              10.04 "2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-5-methoxybenzoic acid"  
CF1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[2-chloro-5-(trifluoromethyl)phenyl]amino]-5-methoxy-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 
CF1 "Create component"     2009-06-04 RCSB 
CF1 "Modify aromatic_flag" 2011-06-04 RCSB 
CF1 "Modify descriptor"    2011-06-04 RCSB 
# 
