data_1XU
# 
_chem_comp.id                                    1XU 
_chem_comp.name                                  "5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H18 Cl3 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-07-30 
_chem_comp.pdbx_modified_date                    2013-12-06 
_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                        582.885 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1XU 
_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        4LWC 
_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 
1XU C01 C01  C  0 1 Y N N -4.601 11.319 -1.949 5.635   3.039  -3.374 C01  1XU 1  
1XU C02 C02  C  0 1 Y N N -3.307 11.689 -1.747 4.443   2.316  -3.430 C02  1XU 2  
1XU C03 C03  C  0 1 Y N N -3.057 11.326 -0.390 4.433   1.442  -2.379 C03  1XU 3  
1XU N04 N04  N  0 1 Y N N -4.149 10.821 0.082  5.597   1.623  -1.689 N04  1XU 4  
1XU N05 N05  N  0 1 Y N N -5.053 10.807 -0.821 6.325   2.629  -2.339 N05  1XU 5  
1XU C06 C06  C  0 1 Y N N -4.381 10.320 1.416  5.993   0.929  -0.539 C06  1XU 6  
1XU C07 C07  C  0 1 Y N N -1.746 11.557 0.343  3.359   0.479  -2.051 C07  1XU 7  
1XU C08 C08  C  0 1 Y N N -5.112 11.109 2.348  5.859   -0.452 -0.480 C08  1XU 8  
1XU C09 C09  C  0 1 Y N N -5.355 10.653 3.607  6.250   -1.135 0.655  C09  1XU 9  
1XU C10 C10  C  0 1 Y N N -4.875 9.385  3.987  6.774   -0.445 1.734  C10  1XU 10 
1XU C11 C11  C  0 1 Y N N -4.139 8.583  3.047  6.908   0.933  1.678  C11  1XU 11 
1XU C12 C12  C  0 1 Y N N -3.899 9.027  1.804  6.524   1.620  0.542  C12  1XU 12 
1XU CL1 CL13 CL 0 0 N N N -3.548 6.979  3.575  7.565   1.796  3.033  CL13 1XU 13 
1XU CL2 CL14 CL 0 0 N N N -5.163 8.773  5.563  7.264   -1.306 3.159  CL14 1XU 14 
1XU C15 C15  C  0 1 Y N N -0.539 11.201 -0.226 3.186   0.045  -0.736 C15  1XU 15 
1XU C16 C16  C  0 1 Y N N 0.649  11.437 0.458  2.183   -0.853 -0.436 C16  1XU 16 
1XU C17 C17  C  0 1 Y N N 0.612  12.040 1.721  1.350   -1.324 -1.435 C17  1XU 17 
1XU C18 C18  C  0 1 Y N N -0.612 12.414 2.299  1.517   -0.898 -2.741 C18  1XU 18 
1XU C19 C19  C  0 1 Y N N -1.777 12.181 1.620  2.513   0.004  -3.053 C19  1XU 19 
1XU C20 C20  C  0 1 N N N 1.952  12.332 2.521  0.256   -2.305 -1.100 C20  1XU 20 
1XU N21 N21  N  0 1 N N N 3.048  11.606 1.917  -0.968  -1.575 -0.760 N21  1XU 21 
1XU C22 C22  C  0 1 N N N 3.636  10.740 2.926  -2.085  -2.250 -0.424 C22  1XU 22 
1XU C23 C23  C  0 1 Y N N 4.714  9.762  2.519  -3.345  -1.522 -0.192 C23  1XU 23 
1XU C24 C24  C  0 1 Y N N 6.024  9.881  3.110  -3.354  -0.124 -0.184 C24  1XU 24 
1XU C25 C25  C  0 1 Y N N 7.001  8.997  2.755  -4.520  0.554  0.032  C25  1XU 25 
1XU C26 C26  C  0 1 Y N N 6.682  7.999  1.824  -5.710  -0.147 0.246  C26  1XU 26 
1XU C27 C27  C  0 1 Y N N 5.364  7.888  1.228  -5.709  -1.545 0.239  C27  1XU 27 
1XU C28 C28  C  0 1 Y N N 4.403  8.745  1.569  -4.535  -2.230 0.016  C28  1XU 28 
1XU S29 S29  S  0 1 N N N 2.965  10.526 4.432  -2.039  -3.955 -0.268 S29  1XU 29 
1XU C30 C30  C  0 1 Y N N 7.682  6.962  1.337  -6.968  0.589  0.479  C30  1XU 30 
1XU C31 C31  C  0 1 Y N N 8.862  6.479  1.920  -8.192  0.024  0.700  C31  1XU 31 
1XU C32 C32  C  0 1 Y N N 9.366  5.490  0.971  -9.103  1.071  0.871  C32  1XU 32 
1XU C33 C33  C  0 1 Y N N 8.411  5.487  -0.082 -8.389  2.243  0.747  C33  1XU 33 
1XU O34 O34  O  0 1 Y N N 7.469  6.341  0.174  -7.098  1.925  0.516  O34  1XU 34 
1XU C35 C35  C  0 1 N N N 8.391  4.686  -1.332 -8.934  3.598  0.857  C35  1XU 35 
1XU O36 O36  O  0 1 N N N 9.257  3.837  -1.551 -8.121  4.666  0.724  O36  1XU 36 
1XU O37 O37  O  0 1 N N N 7.451  4.920  -2.160 -10.121 3.760  1.068  O37  1XU 37 
1XU CL3 CL38 CL 0 0 N N N 2.898  8.585  0.868  -4.528  -3.966 0.006  CL38 1XU 38 
1XU H1  H1   H  0 1 N N N -5.158 11.426 -2.868 5.940   3.806  -4.071 H1   1XU 39 
1XU H2  H2   H  0 1 N N N -2.628 12.150 -2.449 3.666   2.428  -4.172 H2   1XU 40 
1XU H3  H3   H  0 1 N N N -5.478 12.081 2.053  5.450   -0.992 -1.321 H3   1XU 41 
1XU H4  H4   H  0 1 N N N -5.911 11.258 4.308  6.146   -2.209 0.701  H4   1XU 42 
1XU H5  H5   H  0 1 N N N -3.349 8.417  1.103  6.633   2.693  0.496  H5   1XU 43 
1XU H6  H6   H  0 1 N N N -0.518 10.739 -1.202 3.836   0.412  0.045  H6   1XU 44 
1XU H7  H7   H  0 1 N N N 1.594  11.157 0.017  2.047   -1.190 0.582  H7   1XU 45 
1XU H8  H8   H  0 1 N N N -0.634 12.882 3.272  0.864   -1.270 -3.516 H8   1XU 46 
1XU H9  H9   H  0 1 N N N -2.722 12.472 2.055  2.639   0.339  -4.072 H9   1XU 47 
1XU H10 H10  H  0 1 N N N 2.168  13.410 2.492  0.069   -2.948 -1.960 H10  1XU 48 
1XU H11 H11  H  0 1 N N N 1.832  12.010 3.566  0.563   -2.915 -0.250 H11  1XU 49 
1XU H12 H12  H  0 1 N N N 3.350  11.686 0.967  -0.975  -0.605 -0.777 H12  1XU 50 
1XU H13 H13  H  0 1 N N N 6.230  10.662 3.827  -2.436  0.421  -0.348 H13  1XU 51 
1XU H14 H14  H  0 1 N N N 7.992  9.064  3.179  -4.522  1.634  0.038  H14  1XU 52 
1XU H15 H15  H  0 1 N N N 5.162  7.110  0.507  -6.629  -2.088 0.400  H15  1XU 53 
1XU H16 H16  H  0 1 N N N 9.301  6.773  2.862  -8.415  -1.033 0.734  H16  1XU 54 
1XU H17 H17  H  0 1 N N N 10.263 4.894  1.051  -10.161 0.978  1.064  H17  1XU 55 
1XU H18 H18  H  0 1 N N N 9.094  3.427  -2.392 -8.571  5.517  0.812  H18  1XU 56 
# 
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 
1XU O37 C35 DOUB N N 1  
1XU C01 C02 SING Y N 2  
1XU C01 N05 DOUB Y N 3  
1XU C02 C03 DOUB Y N 4  
1XU O36 C35 SING N N 5  
1XU C35 C33 SING N N 6  
1XU N05 N04 SING Y N 7  
1XU C03 N04 SING Y N 8  
1XU C03 C07 SING N N 9  
1XU C15 C07 DOUB Y N 10 
1XU C15 C16 SING Y N 11 
1XU C33 O34 SING Y N 12 
1XU C33 C32 DOUB Y N 13 
1XU N04 C06 SING N N 14 
1XU O34 C30 SING Y N 15 
1XU C07 C19 SING Y N 16 
1XU C16 C17 DOUB Y N 17 
1XU CL3 C28 SING N N 18 
1XU C32 C31 SING Y N 19 
1XU C27 C28 DOUB Y N 20 
1XU C27 C26 SING Y N 21 
1XU C30 C26 SING N N 22 
1XU C30 C31 DOUB Y N 23 
1XU C06 C12 DOUB Y N 24 
1XU C06 C08 SING Y N 25 
1XU C28 C23 SING Y N 26 
1XU C19 C18 DOUB Y N 27 
1XU C17 C18 SING Y N 28 
1XU C17 C20 SING N N 29 
1XU C12 C11 SING Y N 30 
1XU C26 C25 DOUB Y N 31 
1XU N21 C20 SING N N 32 
1XU N21 C22 SING N N 33 
1XU C08 C09 DOUB Y N 34 
1XU C23 C22 SING N N 35 
1XU C23 C24 DOUB Y N 36 
1XU C25 C24 SING Y N 37 
1XU C22 S29 DOUB N N 38 
1XU C11 CL1 SING N N 39 
1XU C11 C10 DOUB Y N 40 
1XU C09 C10 SING Y N 41 
1XU C10 CL2 SING N N 42 
1XU C01 H1  SING N N 43 
1XU C02 H2  SING N N 44 
1XU C08 H3  SING N N 45 
1XU C09 H4  SING N N 46 
1XU C12 H5  SING N N 47 
1XU C15 H6  SING N N 48 
1XU C16 H7  SING N N 49 
1XU C18 H8  SING N N 50 
1XU C19 H9  SING N N 51 
1XU C20 H10 SING N N 52 
1XU C20 H11 SING N N 53 
1XU N21 H12 SING N N 54 
1XU C24 H13 SING N N 55 
1XU C25 H14 SING N N 56 
1XU C27 H15 SING N N 57 
1XU C31 H16 SING N N 58 
1XU C32 H17 SING N N 59 
1XU O36 H18 SING N N 60 
# 
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 
1XU SMILES           ACDLabs              12.01 "Clc1ccc(cc1Cl)n2nccc2c3ccc(cc3)CNC(=S)c4ccc(cc4Cl)c5oc(C(=O)O)cc5"                                                                                                               
1XU InChI            InChI                1.03  "InChI=1S/C28H18Cl3N3O3S/c29-21-8-6-19(14-23(21)31)34-24(11-12-33-34)17-3-1-16(2-4-17)15-32-27(38)20-7-5-18(13-22(20)30)25-9-10-26(37-25)28(35)36/h1-14H,15H2,(H,32,38)(H,35,36)" 
1XU InChIKey         InChI                1.03  XXQKNGSPGDXDMG-UHFFFAOYSA-N                                                                                                                                                       
1XU SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4ccnn4c5ccc(Cl)c(Cl)c5"                                                                                                           
1XU SMILES           CACTVS               3.385 "OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4ccnn4c5ccc(Cl)c(Cl)c5"                                                                                                           
1XU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNC(=S)c2ccc(cc2Cl)c3ccc(o3)C(=O)O)c4ccnn4c5ccc(c(c5)Cl)Cl"                                                                                                             
1XU SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNC(=S)c2ccc(cc2Cl)c3ccc(o3)C(=O)O)c4ccnn4c5ccc(c(c5)Cl)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 
1XU "SYSTEMATIC NAME" ACDLabs              12.01 "5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid"      
1XU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[3-chloranyl-4-[[4-[2-(3,4-dichlorophenyl)pyrazol-3-yl]phenyl]methylcarbamothioyl]phenyl]furan-2-carboxylic 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 
1XU "Create component" 2013-07-30 RCSB 
1XU "Initial release"  2013-12-11 RCSB 
# 
