data_DIF
# 
_chem_comp.id                                    DIF 
_chem_comp.name                                  "2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 Cl2 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DICLOFENAC 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-01-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        296.149 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DIF 
_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        1DVX 
_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 
DIF C1   C1   C  0 1 Y N N 21.721 42.963 3.654  0.619  0.068  -3.800 C1   DIF 1  
DIF C2   C2   C  0 1 Y N N 21.902 42.956 5.060  1.005  0.243  -2.485 C2   DIF 2  
DIF CL2  CL2  CL 0 0 N N N 23.497 43.471 5.635  2.508  1.030  -2.117 CL2  DIF 3  
DIF C3   C3   C  0 1 Y N N 20.851 42.461 5.922  0.188  -0.211 -1.457 C3   DIF 4  
DIF C4   C4   C  0 1 Y N N 19.632 41.993 5.318  -1.011 -0.846 -1.756 C4   DIF 5  
DIF CL4  CL4  CL 0 0 N N N 18.270 41.377 6.271  -2.035 -1.417 -0.476 CL4  DIF 6  
DIF C5   C5   C  0 1 Y N N 19.474 42.019 3.908  -1.392 -1.013 -3.074 C5   DIF 7  
DIF C6   C6   C  0 1 Y N N 20.511 42.504 3.081  -0.577 -0.559 -4.094 C6   DIF 8  
DIF N1   N1   N  0 1 N N N 20.948 42.442 7.384  0.574  -0.035 -0.124 N1   DIF 9  
DIF C7   C7   C  0 1 Y N N 21.613 42.935 9.756  0.146  0.870  2.071  C7   DIF 10 
DIF C8   C8   C  0 1 Y N N 21.191 43.407 8.457  -0.230 0.704  0.744  C8   DIF 11 
DIF C9   C9   C  0 1 Y N N 21.019 44.810 8.248  -1.415 1.267  0.286  C9   DIF 12 
DIF C10  C10  C  0 1 Y N N 21.261 45.726 9.295  -2.208 1.999  1.148  C10  DIF 13 
DIF C11  C11  C  0 1 Y N N 21.673 45.266 10.567 -1.827 2.167  2.467  C11  DIF 14 
DIF C12  C12  C  0 1 Y N N 21.849 43.881 10.799 -0.651 1.603  2.927  C12  DIF 15 
DIF C13  C13  C  0 1 N N N 21.843 41.442 10.113 1.427  0.256  2.573  C13  DIF 16 
DIF C14  C14  C  0 1 N N N 20.611 40.561 10.131 1.149  -1.129 3.095  C14  DIF 17 
DIF O1   O1   O  0 1 N N N 19.992 40.413 11.205 2.149  -1.871 3.597  O1   DIF 18 
DIF O2   O2   O  0 1 N N N 20.283 39.996 9.072  0.026  -1.573 3.062  O2   DIF 19 
DIF H1   H1   H  0 1 N N N 22.529 43.329 2.999  1.253  0.421  -4.600 H1   DIF 20 
DIF H5   H5   H  0 1 N N N 18.536 41.659 3.450  -2.326 -1.502 -3.307 H5   DIF 21 
DIF H6   H6   H  0 1 N N N 20.375 42.524 1.986  -0.876 -0.694 -5.123 H6   DIF 22 
DIF HN1  HN1  H  0 1 N N N 21.661 41.733 7.552  1.402  -0.428 0.196  HN1  DIF 23 
DIF H9   H9   H  0 1 N N N 20.695 45.191 7.265  -1.713 1.136  -0.743 H9   DIF 24 
DIF H10  H10  H  0 1 N N N 21.127 46.806 9.118  -3.127 2.440  0.791  H10  DIF 25 
DIF H11  H11  H  0 1 N N N 21.857 45.988 11.379 -2.449 2.739  3.139  H11  DIF 26 
DIF H12  H12  H  0 1 N N N 22.171 43.537 11.796 -0.356 1.737  3.957  H12  DIF 27 
DIF H131 1H13 H  0 0 N N N 22.609 41.004 9.430  1.835  0.871  3.376  H131 DIF 28 
DIF H132 2H13 H  0 0 N N N 22.375 41.365 11.089 2.148  0.199  1.757  H132 DIF 29 
DIF HO1  HO1  H  0 1 N N N 19.219 39.860 11.216 1.971  -2.760 3.932  HO1  DIF 30 
# 
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 
DIF C1  C2   DOUB Y N 1  
DIF C1  C6   SING Y N 2  
DIF C1  H1   SING N N 3  
DIF C2  CL2  SING N N 4  
DIF C2  C3   SING Y N 5  
DIF C3  C4   DOUB Y N 6  
DIF C3  N1   SING N N 7  
DIF C4  CL4  SING N N 8  
DIF C4  C5   SING Y N 9  
DIF C5  C6   DOUB Y N 10 
DIF C5  H5   SING N N 11 
DIF C6  H6   SING N N 12 
DIF N1  C8   SING N N 13 
DIF N1  HN1  SING N N 14 
DIF C7  C8   DOUB Y N 15 
DIF C7  C12  SING Y N 16 
DIF C7  C13  SING N N 17 
DIF C8  C9   SING Y N 18 
DIF C9  C10  DOUB Y N 19 
DIF C9  H9   SING N N 20 
DIF C10 C11  SING Y N 21 
DIF C10 H10  SING N N 22 
DIF C11 C12  DOUB Y N 23 
DIF C11 H11  SING N N 24 
DIF C12 H12  SING N N 25 
DIF C13 C14  SING N N 26 
DIF C13 H131 SING N N 27 
DIF C13 H132 SING N N 28 
DIF C14 O1   SING N N 29 
DIF C14 O2   DOUB N N 30 
DIF O1  HO1  SING N N 31 
# 
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 
DIF SMILES           ACDLabs              10.04 Clc2cccc(Cl)c2Nc1ccccc1CC(=O)O                                                                            
DIF InChI            InChI                1.02b InChI=1/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/f/h18H 
DIF InChIKey         InChI                1.02b DCOPUUMXTXDBNB-GPQMBLKYCR                                                                                 
DIF SMILES_CANONICAL CACTVS               3.341 OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl                                                                            
DIF SMILES           CACTVS               3.341 OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl                                                                            
DIF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl                                                                        
DIF SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl                                                                        
# 
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 
DIF "SYSTEMATIC NAME" ACDLabs              10.04 "{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid"     
DIF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(2,6-dichlorophenyl)amino]phenyl]ethanoic acid" 
# 
