data_679
# 
_chem_comp.id                                    679 
_chem_comp.name                                  "2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1H-PYRROL-3-YLAMINO]-BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H10 Cl2 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         I-5 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-06 
_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                        377.178 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     679 
_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        1Q4L 
_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 
679 C1  C1  C  0 1 Y N N 37.664 7.074  34.367 0.243  -1.001 -4.212 C1  679 1  
679 C2  C2  C  0 1 Y N N 36.756 7.046  33.277 1.486  -1.080 -4.804 C2  679 2  
679 C3  C3  C  0 1 Y N N 36.467 8.230  32.563 2.564  -0.414 -4.249 C3  679 3  
679 C4  C4  C  0 1 Y N N 37.096 9.446  32.944 2.404  0.334  -3.095 C4  679 4  
679 C5  C5  C  0 1 Y N N 38.011 9.479  34.028 1.164  0.426  -2.496 C5  679 5  
679 C6  C6  C  0 1 Y N N 38.310 8.289  34.760 0.073  -0.247 -3.048 C6  679 6  
679 CL7 CL7 CL 0 0 N N N 36.744 10.886 32.102 3.763  1.166  -2.407 CL7 679 7  
679 C8  C8  C  0 1 N N N 39.225 8.315  35.856 -1.256 -0.158 -2.408 C8  679 8  
679 C9  C9  C  0 1 N N N 40.252 7.386  36.238 -1.582 -0.552 -1.136 C9  679 9  
679 C10 C10 C  0 1 N N N 40.790 7.861  37.430 -3.027 -0.264 -0.970 C10 679 10 
679 C11 C11 C  0 1 N N N 39.274 9.323  36.862 -2.493 0.370  -3.012 C11 679 11 
679 O12 O12 O  0 1 N N N 38.534 10.317 36.920 -2.597 0.815  -4.138 O12 679 12 
679 O13 O13 O  0 1 N N N 41.659 7.273  38.083 -3.682 -0.477 0.029  O13 679 13 
679 N14 N14 N  0 1 N N N 40.226 9.038  37.750 -3.486 0.279  -2.110 N14 679 14 
679 N15 N15 N  0 1 N N N 40.736 6.213  35.617 -0.736 -1.109 -0.201 N15 679 15 
679 C16 C16 C  0 1 Y N N 40.668 5.689  34.322 -0.563 -0.491 1.038  C16 679 16 
679 C17 C17 C  0 1 Y N N 40.784 6.532  33.164 -1.125 0.758  1.277  C17 679 17 
679 C18 C18 C  0 1 Y N N 40.686 5.983  31.878 -0.957 1.374  2.501  C18 679 18 
679 C19 C19 C  0 1 Y N N 40.478 4.591  31.721 -0.234 0.751  3.501  C19 679 19 
679 C20 C20 C  0 1 Y N N 40.363 3.690  32.848 0.338  -0.502 3.269  C20 679 20 
679 C21 C21 C  0 1 Y N N 40.462 4.285  34.157 0.167  -1.124 2.031  C21 679 21 
679 CL2 CL2 CL 0 0 N N N 40.378 4.146  30.103 -0.027 1.530  5.038  CL2 679 22 
679 C23 C23 C  0 1 N N N 40.170 2.338  32.742 1.115  -1.169 4.333  C23 679 23 
679 O24 O24 O  0 1 N N N 41.117 1.609  33.131 1.261  -0.626 5.410  O24 679 24 
679 O25 O25 O  0 1 N N N 39.129 1.828  32.241 1.661  -2.380 4.109  O25 679 25 
679 HC1 HC1 H  0 1 N N N 37.870 6.140  34.916 -0.597 -1.521 -4.646 HC1 679 26 
679 HC2 HC2 H  0 1 N N N 36.272 6.099  32.983 1.618  -1.663 -5.704 HC2 679 27 
679 HC3 HC3 H  0 1 N N N 35.759 8.205  31.718 3.535  -0.479 -4.717 HC3 679 28 
679 HC5 HC5 H  0 1 N N N 38.492 10.433 34.303 1.039  1.011  -1.596 HC5 679 29 
679 H14 H14 H  0 1 N N N 40.481 9.625  38.544 -4.401 0.561  -2.262 H14 679 30 
679 H15 H15 H  0 1 N N N 40.364 5.463  36.199 -0.262 -1.930 -0.404 H15 679 31 
679 H17 H17 H  0 1 N N N 40.951 7.618  33.264 -1.694 1.249  0.501  H17 679 32 
679 H18 H18 H  0 1 N N N 40.772 6.641  30.997 -1.396 2.345  2.680  H18 679 33 
679 H21 H21 H  0 1 N N N 40.378 3.650  35.055 0.604  -2.094 1.848  H21 679 34 
679 H25 H25 H  0 1 N N N 38.995 0.890  32.167 2.170  -2.817 4.806  H25 679 35 
# 
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 
679 C1  C2  DOUB Y N 1  
679 C1  C6  SING Y N 2  
679 C1  HC1 SING N N 3  
679 C2  C3  SING Y N 4  
679 C2  HC2 SING N N 5  
679 C3  C4  DOUB Y N 6  
679 C3  HC3 SING N N 7  
679 C4  C5  SING Y N 8  
679 C4  CL7 SING N N 9  
679 C5  C6  DOUB Y N 10 
679 C5  HC5 SING N N 11 
679 C6  C8  SING N N 12 
679 C8  C9  DOUB N N 13 
679 C8  C11 SING N N 14 
679 C9  C10 SING N N 15 
679 C9  N15 SING N N 16 
679 C10 O13 DOUB N N 17 
679 C10 N14 SING N N 18 
679 C11 O12 DOUB N N 19 
679 C11 N14 SING N N 20 
679 N14 H14 SING N N 21 
679 N15 C16 SING N N 22 
679 N15 H15 SING N N 23 
679 C16 C17 DOUB Y N 24 
679 C16 C21 SING Y N 25 
679 C17 C18 SING Y N 26 
679 C17 H17 SING N N 27 
679 C18 C19 DOUB Y N 28 
679 C18 H18 SING N N 29 
679 C19 C20 SING Y N 30 
679 C19 CL2 SING N N 31 
679 C20 C21 DOUB Y N 32 
679 C20 C23 SING N N 33 
679 C21 H21 SING N N 34 
679 C23 O24 DOUB N N 35 
679 C23 O25 SING N N 36 
679 O25 H25 SING N N 37 
# 
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 
679 SMILES           ACDLabs              10.04 O=C2C(Nc1ccc(Cl)c(C(=O)O)c1)=C(C(=O)N2)c3cccc(Cl)c3                                                                                           
679 InChI            InChI                1.02b InChI=1/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)/f/h20-21,24H 
679 InChIKey         InChI                1.02b ONVZFCHLOZUXRP-OOPQEEFJCU                                                                                                                     
679 SMILES_CANONICAL CACTVS               3.341 OC(=O)c1cc(NC2=C(C(=O)NC2=O)c3cccc(Cl)c3)ccc1Cl                                                                                               
679 SMILES           CACTVS               3.341 OC(=O)c1cc(NC2=C(C(=O)NC2=O)c3cccc(Cl)c3)ccc1Cl                                                                                               
679 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c3)C(=O)O)Cl                                                                                           
679 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c3)C(=O)O)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 
679 "SYSTEMATIC NAME" ACDLabs              10.04 "2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid" 
679 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-chloro-5-[[4-(3-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]amino]benzoic acid"                
# 
