data_P73
# 
_chem_comp.id                                    P73 
_chem_comp.name                                  "1-[2,6-bis(bromanyl)-4-propan-2-yl-phenyl]-3-pyridin-3-yl-urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 Br2 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-04 
_chem_comp.pdbx_modified_date                    2023-10-13 
_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                        413.107 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P73 
_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        8IGJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
P73 C10 C1  C  0 1 N N N 113.108 100.321 67.610 -1.502 0.271  0.323  C10 P73 1  
P73 C12 C2  C  0 1 Y N N 112.199 102.130 69.144 -3.837 0.583  -0.010 C12 P73 2  
P73 C13 C3  C  0 1 Y N N 110.853 101.797 69.187 -5.068 0.590  0.633  C13 P73 3  
P73 C15 C4  C  0 1 Y N N 110.263 103.936 69.770 -6.168 0.096  -1.330 C15 P73 4  
P73 C01 C5  C  0 1 N N N 113.025 96.928  61.418 4.863  -0.862 -2.387 C01 P73 5  
P73 C02 C6  C  0 1 N N N 113.613 96.117  62.572 4.589  -1.419 -0.988 C02 P73 6  
P73 C03 C7  C  0 1 N N N 114.954 95.501  62.181 5.716  -0.998 -0.042 C03 P73 7  
P73 C04 C8  C  0 1 Y N N 113.754 96.976  63.826 3.278  -0.878 -0.480 C04 P73 8  
P73 C05 C9  C  0 1 Y N N 114.318 98.237  63.741 3.102  0.487  -0.342 C05 P73 9  
P73 C06 C10 C  0 1 Y N N 114.447 99.018  64.879 1.900  0.987  0.124  C06 P73 10 
P73 C08 C11 C  0 1 Y N N 114.011 98.534  66.102 0.869  0.116  0.455  C08 P73 11 
P73 C16 C12 C  0 1 Y N N 111.584 104.350 69.751 -4.981 0.072  -2.040 C16 P73 12 
P73 C17 C13 C  0 1 Y N N 112.577 103.434 69.434 -3.791 0.318  -1.377 C17 P73 13 
P73 C19 C14 C  0 1 Y N N 113.446 97.273  66.185 1.050  -1.254 0.315  C19 P73 14 
P73 C21 C15 C  0 1 Y N N 113.317 96.493  65.049 2.252  -1.746 -0.157 C21 P73 15 
P73 N09 N1  N  0 1 N N N 114.136 99.341  67.304 -0.349 0.619  0.928  N09 P73 16 
P73 N11 N2  N  0 1 N N N 113.210 101.138 68.809 -2.662 0.843  0.703  N11 P73 17 
P73 N14 N3  N  0 1 Y N N 109.932 102.690 69.492 -6.178 0.350  -0.036 N14 P73 18 
P73 O18 O1  O  0 1 N N N 112.190 100.448 66.875 -1.495 -0.555 -0.569 O18 P73 19 
P73 BR1 BR1 BR 0 0 N N N 115.239 100.783 64.758 1.661  2.853  0.313  BR1 P73 20 
P73 BR2 BR2 BR 0 0 N N N 112.839 96.607  67.901 -0.350 -2.443 0.764  BR2 P73 21 
P73 H1  H1  H  0 1 N N N 110.553 100.783 68.966 -5.116 0.793  1.692  H1  P73 22 
P73 H2  H2  H  0 1 N N N 109.489 104.647 70.017 -7.099 -0.095 -1.843 H2  P73 23 
P73 H3  H3  H  0 1 N N N 112.061 97.360  61.726 5.811  -1.253 -2.755 H3  P73 24 
P73 H4  H4  H  0 1 N N N 113.719 97.737  61.148 4.060  -1.161 -3.061 H4  P73 25 
P73 H5  H5  H  0 1 N N N 112.871 96.271  60.549 4.912  0.226  -2.341 H5  P73 26 
P73 H6  H6  H  0 1 N N N 112.916 95.297  62.799 4.540  -2.507 -1.034 H6  P73 27 
P73 H7  H7  H  0 1 N N N 115.354 94.924  63.028 5.765  0.090  0.003  H7  P73 28 
P73 H8  H8  H  0 1 N N N 114.813 94.834  61.317 5.521  -1.395 0.954  H8  P73 29 
P73 H9  H9  H  0 1 N N N 115.661 96.301  61.916 6.664  -1.390 -0.410 H9  P73 30 
P73 H10 H10 H  0 1 N N N 114.658 98.613  62.787 3.904  1.163  -0.599 H10 P73 31 
P73 H11 H11 H  0 1 N N N 111.839 105.374 69.980 -4.983 -0.137 -3.100 H11 P73 32 
P73 H12 H12 H  0 1 N N N 113.616 103.728 69.413 -2.849 0.306  -1.906 H12 P73 33 
P73 H13 H13 H  0 1 N N N 112.876 95.509  65.116 2.391  -2.811 -0.270 H13 P73 34 
P73 H14 H14 H  0 1 N N N 114.920 99.223  67.913 -0.363 1.218  1.691  H14 P73 35 
P73 H15 H15 H  0 1 N N N 113.994 101.015 69.418 -2.681 1.436  1.471  H15 P73 36 
# 
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 
P73 C01 C02 SING N N 1  
P73 C03 C02 SING N N 2  
P73 C02 C04 SING N N 3  
P73 C05 C04 DOUB Y N 4  
P73 C05 C06 SING Y N 5  
P73 C04 C21 SING Y N 6  
P73 BR1 C06 SING N N 7  
P73 C06 C08 DOUB Y N 8  
P73 C21 C19 DOUB Y N 9  
P73 C08 C19 SING Y N 10 
P73 C08 N09 SING N N 11 
P73 C19 BR2 SING N N 12 
P73 O18 C10 DOUB N N 13 
P73 N09 C10 SING N N 14 
P73 C10 N11 SING N N 15 
P73 N11 C12 SING N N 16 
P73 C12 C13 DOUB Y N 17 
P73 C12 C17 SING Y N 18 
P73 C13 N14 SING Y N 19 
P73 C17 C16 DOUB Y N 20 
P73 N14 C15 DOUB Y N 21 
P73 C16 C15 SING Y N 22 
P73 C13 H1  SING N N 23 
P73 C15 H2  SING N N 24 
P73 C01 H3  SING N N 25 
P73 C01 H4  SING N N 26 
P73 C01 H5  SING N N 27 
P73 C02 H6  SING N N 28 
P73 C03 H7  SING N N 29 
P73 C03 H8  SING N N 30 
P73 C03 H9  SING N N 31 
P73 C05 H10 SING N N 32 
P73 C16 H11 SING N N 33 
P73 C17 H12 SING N N 34 
P73 C21 H13 SING N N 35 
P73 N09 H14 SING N N 36 
P73 N11 H15 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 
P73 InChI            InChI                1.06  "InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)" 
P73 InChIKey         InChI                1.06  JFNKIJKRXKPQCC-UHFFFAOYSA-N                                                                                    
P73 SMILES_CANONICAL CACTVS               3.385 "CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1"                                                                       
P73 SMILES           CACTVS               3.385 "CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1"                                                                       
P73 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1cc(c(c(c1)Br)NC(=O)Nc2cccnc2)Br"                                                                       
P73 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1cc(c(c(c1)Br)NC(=O)Nc2cccnc2)Br"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           P73 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-[2,6-bis(bromanyl)-4-propan-2-yl-phenyl]-3-pyridin-3-yl-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 
P73 "Create component" 2023-03-04 PDBJ 
P73 "Initial release"  2023-10-18 RCSB 
# 
