data_15X
# 
_chem_comp.id                                    15X 
_chem_comp.name                                  "1-{4-[(2-fluoro-6-methoxy-3'-nitrobiphenyl-3-yl)methyl]phenyl}urea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 F N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-07-14 
_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                        395.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     15X 
_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        3IAD 
_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 
15X C1   C1   C 0  1 Y N N 22.728 -6.926  32.551 -2.715 -0.126 0.579  C1   15X 1  
15X C2   C2   C 0  1 Y N N 23.798 -7.626  32.000 -3.633 0.515  -0.251 C2   15X 2  
15X C3   C3   C 0  1 Y N N 24.062 -8.942  32.379 -4.620 1.308  0.299  C3   15X 3  
15X C4   C4   C 0  1 Y N N 23.229 -9.551  33.315 -4.699 1.467  1.670  C4   15X 4  
15X C5   C5   C 0  1 Y N N 22.150 -8.852  33.861 -3.791 0.834  2.499  C5   15X 5  
15X C6   C6   C 0  1 Y N N 21.891 -7.542  33.475 -2.800 0.038  1.961  C6   15X 6  
15X C13  C13  C 0  1 Y N N 21.920 -2.921  31.050 0.325  -2.589 -1.096 C13  15X 7  
15X C14  C14  C 0  1 Y N N 21.975 -3.973  30.133 0.317  -1.231 -1.355 C14  15X 8  
15X C15  C15  C 0  1 Y N N 22.249 -5.342  30.639 -0.668 -0.425 -0.814 C15  15X 9  
15X C16  C16  C 0  1 Y N N 22.464 -5.541  32.089 -1.656 -0.984 -0.005 C16  15X 10 
15X C17  C17  C 0  1 Y N N 22.383 -4.365  32.988 -1.643 -2.358 0.254  C17  15X 11 
15X C18  C18  C 0  1 Y N N 22.116 -3.107  32.425 -0.650 -3.153 -0.295 C18  15X 12 
15X C26  C26  C 0  1 N N N 21.765 -3.726  28.647 1.386  -0.626 -2.230 C26  15X 13 
15X C28  C28  C 0  1 Y N N 20.639 -4.590  28.135 2.498  -0.091 -1.366 C28  15X 14 
15X C30  C30  C 0  1 Y N N 20.892 -5.797  27.480 3.562  -0.907 -1.026 C30  15X 15 
15X C31  C31  C 0  1 Y N N 19.842 -6.597  27.024 4.583  -0.419 -0.235 C31  15X 16 
15X C32  C32  C 0  1 Y N N 18.512 -6.196  27.204 4.542  0.892  0.220  C32  15X 17 
15X C33  C33  C 0  1 Y N N 18.284 -4.986  27.866 3.472  1.709  -0.123 C33  15X 18 
15X C34  C34  C 0  1 Y N N 19.326 -4.185  28.327 2.456  1.217  -0.919 C34  15X 19 
15X C43  C43  C 0  1 N N N 22.838 -3.454  35.220 -2.525 -4.322 1.262  C43  15X 20 
15X O43  O43  O 0  1 N N N 22.577 -4.543  34.337 -2.602 -2.912 1.041  O43  15X 21 
15X N47  N47  N 1  1 N N N 25.159 -9.629  31.822 -5.595 1.990  -0.582 N47  15X 22 
15X O49  O49  O -1 1 N N N 25.370 -10.805 32.095 -5.526 1.852  -1.790 O49  15X 23 
15X N51  N51  N 0  1 N N N 17.381 -6.872  26.837 5.575  1.389  1.023  N51  15X 24 
15X O51  O51  O 0  1 N N N 26.027 -8.973  30.945 -6.466 2.691  -0.098 O51  15X 25 
15X C53  C53  C 0  1 N N N 17.205 -8.125  26.359 6.838  0.956  0.840  C53  15X 26 
15X N55  N55  N 0  1 N N N 18.148 -9.001  25.982 7.814  1.352  1.681  N55  15X 27 
15X O57  O57  O 0  1 N N N 16.046 -8.501  26.289 7.096  0.207  -0.083 O57  15X 28 
15X F59  F59  F 0  1 N N N 22.317 -6.407  29.818 -0.672 0.902  -1.069 F59  15X 29 
15X H2   H2   H 0  1 N N N 24.431 -7.144  31.270 -3.571 0.392  -1.322 H2   15X 30 
15X H4   H4   H 0  1 N N N 23.419 -10.569 33.620 -5.473 2.089  2.096  H4   15X 31 
15X H5   H5   H 0  1 N N N 21.512 -9.333  34.588 -3.857 0.961  3.570  H5   15X 32 
15X H6   H6   H 0  1 N N N 21.048 -7.008  33.889 -2.092 -0.458 2.609  H6   15X 33 
15X H13  H13  H 0  1 N N N 21.718 -1.925  30.685 1.095  -3.214 -1.526 H13  15X 34 
15X H18  H18  H 0  1 N N N 22.059 -2.248  33.078 -0.638 -4.215 -0.097 H18  15X 35 
15X H26  H26  H 0  1 N N N 21.513 -2.667  28.486 1.781  -1.390 -2.900 H26  15X 36 
15X H26A H26A H 0  0 N N N 22.689 -3.973  28.103 0.958  0.186  -2.816 H26A 15X 37 
15X H30  H30  H 0  1 N N N 21.912 -6.116  27.324 3.594  -1.927 -1.380 H30  15X 38 
15X H31  H31  H 0  1 N N N 20.057 -7.532  26.529 5.413  -1.057 0.031  H31  15X 39 
15X H33  H33  H 0  1 N N N 17.266 -4.662  28.025 3.437  2.729  0.230  H33  15X 40 
15X H34  H34  H 0  1 N N N 19.113 -3.254  28.831 1.627  1.853  -1.189 H34  15X 41 
15X H43  H43  H 0  1 N N N 22.958 -3.833  36.245 -2.593 -4.844 0.307  H43  15X 42 
15X H43A H43A H 0  0 N N N 23.760 -2.942  34.908 -1.576 -4.564 1.741  H43A 15X 43 
15X H43B H43B H 0  0 N N N 21.997 -2.746  35.188 -3.347 -4.635 1.906  H43B 15X 44 
15X HN51 HN51 H 0  0 N N N 16.536 -6.348  26.940 5.381  2.045  1.710  HN51 15X 45 
15X HN55 HN55 H 0  0 N N N 17.886 -9.912  25.663 7.608  1.949  2.417  HN55 15X 46 
15X HN5A HN5A H 0  0 N N N 19.114 -8.743  26.020 8.723  1.040  1.549  HN5A 15X 47 
# 
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 
15X C1  C2   DOUB Y N 1  
15X C1  C6   SING Y N 2  
15X C1  C16  SING Y N 3  
15X C2  C3   SING Y N 4  
15X C3  C4   DOUB Y N 5  
15X C3  N47  SING N N 6  
15X C4  C5   SING Y N 7  
15X C5  C6   DOUB Y N 8  
15X C13 C14  DOUB Y N 9  
15X C13 C18  SING Y N 10 
15X C14 C15  SING Y N 11 
15X C14 C26  SING N N 12 
15X C15 C16  DOUB Y N 13 
15X C15 F59  SING N N 14 
15X C16 C17  SING Y N 15 
15X C17 C18  DOUB Y N 16 
15X C17 O43  SING N N 17 
15X C26 C28  SING N N 18 
15X C28 C30  DOUB Y N 19 
15X C28 C34  SING Y N 20 
15X C30 C31  SING Y N 21 
15X C31 C32  DOUB Y N 22 
15X C32 C33  SING Y N 23 
15X C32 N51  SING N N 24 
15X C33 C34  DOUB Y N 25 
15X C43 O43  SING N N 26 
15X N47 O49  SING N N 27 
15X N47 O51  DOUB N N 28 
15X N51 C53  SING N N 29 
15X C53 N55  SING N N 30 
15X C53 O57  DOUB N N 31 
15X C2  H2   SING N N 32 
15X C4  H4   SING N N 33 
15X C5  H5   SING N N 34 
15X C6  H6   SING N N 35 
15X C13 H13  SING N N 36 
15X C18 H18  SING N N 37 
15X C26 H26  SING N N 38 
15X C26 H26A SING N N 39 
15X C30 H30  SING N N 40 
15X C31 H31  SING N N 41 
15X C33 H33  SING N N 42 
15X C34 H34  SING N N 43 
15X C43 H43  SING N N 44 
15X C43 H43A SING N N 45 
15X C43 H43B SING N N 46 
15X N51 HN51 SING N N 47 
15X N55 HN55 SING N N 48 
15X N55 HN5A SING N N 49 
# 
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 
15X SMILES           ACDLabs              11.02 "O=N(=O)c3cccc(c1c(F)c(ccc1OC)Cc2ccc(NC(=O)N)cc2)c3"                                                                                            
15X SMILES_CANONICAL CACTVS               3.352 "COc1ccc(Cc2ccc(NC(N)=O)cc2)c(F)c1c3cccc(c3)[N](=O)=O"                                                                                          
15X SMILES           CACTVS               3.352 "COc1ccc(Cc2ccc(NC(N)=O)cc2)c(F)c1c3cccc(c3)[N](=O)=O"                                                                                          
15X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(c(c1c2cccc(c2)N(=O)=O)F)Cc3ccc(cc3)NC(=O)N"                                                                                            
15X SMILES           "OpenEye OEToolkits" 1.7.0 "COc1ccc(c(c1c2cccc(c2)N(=O)=O)F)Cc3ccc(cc3)NC(=O)N"                                                                                            
15X InChI            InChI                1.03  "InChI=1S/C21H18FN3O4/c1-29-18-10-7-15(11-13-5-8-16(9-6-13)24-21(23)26)20(22)19(18)14-3-2-4-17(12-14)25(27)28/h2-10,12H,11H2,1H3,(H3,23,24,26)" 
15X InChIKey         InChI                1.03  ANIKIUAKBPWSRA-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 
15X "SYSTEMATIC NAME" ACDLabs              11.02 "1-{4-[(2-fluoro-6-methoxy-3'-nitrobiphenyl-3-yl)methyl]phenyl}urea"   
15X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-[4-[[2-fluoro-4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
15X "Create component"     2009-07-14 RCSB 
15X "Modify aromatic_flag" 2011-06-04 RCSB 
15X "Modify descriptor"    2011-06-04 RCSB 
# 
