data_UY0
# 
_chem_comp.id                                    UY0 
_chem_comp.name                                  "N-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H35 Cl N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-29 
_chem_comp.pdbx_modified_date                    2022-09-02 
_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                        559.123 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UY0 
_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        8EAD 
_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 
UY0 C10  C1  C  0 1 Y N N 13.944 -9.760  -4.403 -5.581  0.130  -0.431 C10  UY0 1  
UY0 C13  C2  C  0 1 N N N 13.983 -12.872 -6.460 -8.970  0.510  0.965  C13  UY0 2  
UY0 C15  C3  C  0 1 N N N 15.037 -14.094 -4.862 -9.054  -1.600 -0.236 C15  UY0 3  
UY0 C17  C4  C  0 1 N N N 14.438 -15.870 -6.083 -11.036 -2.553 0.844  C17  UY0 4  
UY0 C20  C5  C  0 1 Y N N 13.477 -8.224  -2.602 -3.642  -0.373 -1.747 C20  UY0 5  
UY0 C22  C6  C  0 1 Y N N 12.798 -5.151  0.123  1.301   2.420  -0.238 C22  UY0 6  
UY0 C24  C7  C  0 1 Y N N 10.517 -6.162  -0.255 3.339   1.285  -0.850 C24  UY0 7  
UY0 C26  C8  C  0 1 Y N N 8.460  -7.346  -0.198 3.418   -0.495 -2.460 C26  UY0 8  
UY0 C01  C9  C  0 1 N N N 12.915 -3.231  1.817  1.404   4.775  0.666  C01  UY0 9  
UY0 C02  C10 C  0 1 Y N N 13.532 -4.171  0.773  0.635   3.556  0.226  C02  UY0 10 
UY0 C03  C11 C  0 1 Y N N 14.859 -4.013  0.384  -0.746  3.537  0.273  C03  UY0 11 
UY0 C05  C12 C  0 1 Y N N 14.612 -5.745  -1.076 -0.735  1.387  -0.557 C05  UY0 12 
UY0 C07  C13 C  0 1 Y N N 14.689 -7.630  -2.816 -2.837  0.225  -0.787 C07  UY0 13 
UY0 C08  C14 C  0 1 Y N N 15.555 -8.097  -3.793 -3.409  0.775  0.353  C08  UY0 14 
UY0 C09  C15 C  0 1 Y N N 15.171 -9.161  -4.601 -4.778  0.728  0.530  C09  UY0 15 
UY0 C12  C16 C  0 1 N N N 14.517 -11.516 -5.953 -7.448  0.664  0.942  C12  UY0 16 
UY0 C16  C17 C  0 1 N N N 15.204 -15.608 -5.124 -10.133 -2.685 -0.404 C16  UY0 17 
UY0 C18  C18 C  0 1 N N N 13.263 -14.751 -6.043 -10.767 -1.095 1.313  C18  UY0 18 
UY0 C19  C19 C  0 1 Y N N 13.102 -9.302  -3.418 -5.010  -0.419 -1.569 C19  UY0 19 
UY0 C25  C20 C  0 1 Y N N 9.406  -6.576  0.451  2.773   0.602  -1.918 C25  UY0 20 
UY0 C27  C21 C  0 1 Y N N 8.652  -7.692  -1.497 4.627   -0.914 -1.940 C27  UY0 21 
UY0 C29  C22 C  0 1 Y N N 9.738  -7.268  -2.221 5.205   -0.227 -0.877 C29  UY0 22 
UY0 C32  C23 C  0 1 N N N 9.150  -5.475  -5.248 5.535   -1.696 2.018  C32  UY0 23 
UY0 C33  C24 C  0 1 N N N 8.772  -4.578  -4.081 5.792   -3.106 1.484  C33  UY0 24 
UY0 C34  C25 C  0 1 N N N 7.953  -6.285  -5.689 4.110   -1.267 1.661  C34  UY0 25 
UY0 C35  C26 C  0 1 N N N 9.646  -4.706  -6.453 5.704   -1.687 3.539  C35  UY0 26 
UY0 C38  C27 C  0 1 Y N N 10.703 -6.494  -1.592 4.557   0.870  -0.329 C38  UY0 27 
UY0 N04  N1  N  0 1 Y N N 15.371 -4.816  -0.529 -1.393  2.451  -0.120 N04  UY0 28 
UY0 N06  N2  N  0 1 N N N 15.256 -6.531  -2.058 -1.449  0.272  -0.966 N06  UY0 29 
UY0 N14  N3  N  0 1 N N N 13.772 -13.667 -5.577 -9.317  -0.915 1.048  N14  UY0 30 
UY0 N21  N4  N  0 1 Y N N 13.336 -5.966  -0.767 0.587   1.366  -0.623 N21  UY0 31 
UY0 N23  N5  N  0 1 N N N 11.442 -5.337  0.500  2.685   2.394  -0.303 N23  UY0 32 
UY0 N30  N6  N  0 1 N N N 9.845  -7.686  -3.602 6.431   -0.648 -0.356 N30  UY0 33 
UY0 O11  O1  O  0 1 N N N 13.520 -10.865 -5.197 -6.928  0.079  -0.253 O11  UY0 34 
UY0 O36  O2  O  0 1 N N N 11.650 -5.934  -4.362 6.382   0.800  1.600  O36  UY0 35 
UY0 O37  O3  O  0 1 N N N 10.755 -7.507  -5.934 8.047   -1.021 1.425  O37  UY0 36 
UY0 S31  S1  S  0 1 N N N 10.424 -6.642  -4.783 6.719   -0.541 1.272  S31  UY0 37 
UY0 CL28 CL1 CL 0 0 N N N 7.399  -8.680  -2.289 5.434   -2.292 -2.622 CL28 UY0 38 
UY0 H132 H1  H  0 0 N N N 13.042 -12.695 -7.001 -9.375  1.034  1.831  H132 UY0 39 
UY0 H131 H2  H  0 0 N N N 14.726 -13.304 -7.147 -9.392  0.935  0.054  H131 UY0 40 
UY0 H151 H3  H  0 0 N N N 15.902 -13.543 -5.259 -8.065  -2.059 -0.216 H151 UY0 41 
UY0 H152 H4  H  0 0 N N N 14.945 -13.904 -3.782 -9.115  -0.886 -1.057 H152 UY0 42 
UY0 H171 H5  H  0 0 N N N 14.010 -16.877 -5.965 -12.085 -2.686 0.580  H171 UY0 43 
UY0 H172 H6  H  0 0 N N N 14.986 -15.814 -7.035 -10.737 -3.266 1.612  H172 UY0 44 
UY0 H201 H7  H  0 0 N N N 12.821 -7.871  -1.820 -3.197  -0.801 -2.634 H201 UY0 45 
UY0 H261 H8  H  0 0 N N N 7.573  -7.671  0.325  2.975   -1.024 -3.290 H261 UY0 46 
UY0 H011 H9  H  0 0 N N N 13.037 -3.665  2.820  1.552   5.438  -0.186 H011 UY0 47 
UY0 H012 H10 H  0 0 N N N 13.421 -2.255  1.776  0.844   5.298  1.441  H012 UY0 48 
UY0 H013 H11 H  0 0 N N N 11.844 -3.098  1.603  2.373   4.470  1.061  H013 UY0 49 
UY0 H031 H12 H  0 0 N N N 15.466 -3.237  0.827  -1.292  4.399  0.628  H031 UY0 50 
UY0 H081 H13 H  0 0 N N N 16.523 -7.636  -3.926 -2.784  1.240  1.101  H081 UY0 51 
UY0 H091 H14 H  0 0 N N N 15.830 -9.517  -5.380 -5.223  1.155  1.416  H091 UY0 52 
UY0 H122 H15 H  0 0 N N N 15.402 -11.684 -5.322 -7.189  1.723  0.970  H122 UY0 53 
UY0 H121 H16 H  0 0 N N N 14.793 -10.887 -6.812 -7.019  0.162  1.809  H121 UY0 54 
UY0 H162 H17 H  0 0 N N N 14.916 -16.186 -4.233 -10.712 -2.506 -1.310 H162 UY0 55 
UY0 H161 H18 H  0 0 N N N 16.246 -15.839 -5.390 -9.674  -3.673 -0.436 H161 UY0 56 
UY0 H182 H19 H  0 0 N N N 12.876 -14.577 -7.058 -11.355 -0.388 0.727  H182 UY0 57 
UY0 H181 H20 H  0 0 N N N 12.444 -15.091 -5.392 -10.982 -0.987 2.376  H181 UY0 58 
UY0 H191 H21 H  0 0 N N N 12.143 -9.776  -3.271 -5.636  -0.884 -2.317 H191 UY0 59 
UY0 H251 H22 H  0 0 N N N 9.279  -6.304  1.488  1.827   0.927  -2.327 H251 UY0 60 
UY0 H332 H23 H  0 0 N N N 8.421  -5.196  -3.241 6.807   -3.411 1.738  H332 UY0 61 
UY0 H333 H24 H  0 0 N N N 9.651  -3.996  -3.766 5.081   -3.800 1.932  H333 UY0 62 
UY0 H331 H25 H  0 0 N N N 7.970  -3.892  -4.391 5.672   -3.112 0.400  H331 UY0 63 
UY0 H342 H26 H  0 0 N N N 7.564  -6.860  -4.836 3.990   -1.273 0.577  H342 UY0 64 
UY0 H343 H27 H  0 0 N N N 7.170  -5.609  -6.063 3.399   -1.961 2.109  H343 UY0 65 
UY0 H341 H28 H  0 0 N N N 8.253  -6.976  -6.490 3.927   -0.262 2.041  H341 UY0 66 
UY0 H353 H29 H  0 0 N N N 10.521 -4.102  -6.169 5.520   -0.682 3.919  H353 UY0 67 
UY0 H352 H30 H  0 0 N N N 9.930  -5.412  -7.247 4.992   -2.381 3.987  H352 UY0 68 
UY0 H351 H31 H  0 0 N N N 8.847  -4.044  -6.820 6.719   -1.993 3.793  H351 UY0 69 
UY0 H381 H32 H  0 0 N N N 11.578 -6.158  -2.129 4.999   1.400  0.502  H381 UY0 70 
UY0 H061 H33 H  0 0 N N N 16.210 -6.304  -2.252 -0.987  -0.475 -1.377 H061 UY0 71 
UY0 H231 H35 H  0 0 N N N 11.109 -4.878  1.324  3.201   3.145  0.031  H231 UY0 72 
UY0 H301 H36 H  0 0 N N N 8.926  -7.957  -3.888 7.113   -1.003 -0.946 H301 UY0 73 
# 
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 
UY0 C13  C12  SING N N 1  
UY0 C13  N14  SING N N 2  
UY0 C35  C32  SING N N 3  
UY0 C17  C18  SING N N 4  
UY0 C17  C16  SING N N 5  
UY0 C18  N14  SING N N 6  
UY0 C12  O11  SING N N 7  
UY0 O37  S31  DOUB N N 8  
UY0 C34  C32  SING N N 9  
UY0 N14  C15  SING N N 10 
UY0 C32  S31  SING N N 11 
UY0 C32  C33  SING N N 12 
UY0 O11  C10  SING N N 13 
UY0 C16  C15  SING N N 14 
UY0 S31  O36  DOUB N N 15 
UY0 S31  N30  SING N N 16 
UY0 C09  C10  DOUB Y N 17 
UY0 C09  C08  SING Y N 18 
UY0 C10  C19  SING Y N 19 
UY0 C08  C07  DOUB Y N 20 
UY0 N30  C29  SING N N 21 
UY0 C19  C20  DOUB Y N 22 
UY0 C07  C20  SING Y N 23 
UY0 C07  N06  SING N N 24 
UY0 CL28 C27  SING N N 25 
UY0 C29  C38  DOUB Y N 26 
UY0 C29  C27  SING Y N 27 
UY0 N06  C05  SING N N 28 
UY0 C38  C24  SING Y N 29 
UY0 C27  C26  DOUB Y N 30 
UY0 C05  N21  DOUB Y N 31 
UY0 C05  N04  SING Y N 32 
UY0 N21  C22  SING Y N 33 
UY0 N04  C03  DOUB Y N 34 
UY0 C24  C25  DOUB Y N 35 
UY0 C24  N23  SING N N 36 
UY0 C26  C25  SING Y N 37 
UY0 C22  N23  SING N N 38 
UY0 C22  C02  DOUB Y N 39 
UY0 C03  C02  SING Y N 40 
UY0 C02  C01  SING N N 41 
UY0 C13  H132 SING N N 42 
UY0 C13  H131 SING N N 43 
UY0 C15  H151 SING N N 44 
UY0 C15  H152 SING N N 45 
UY0 C17  H171 SING N N 46 
UY0 C17  H172 SING N N 47 
UY0 C20  H201 SING N N 48 
UY0 C26  H261 SING N N 49 
UY0 C01  H011 SING N N 50 
UY0 C01  H012 SING N N 51 
UY0 C01  H013 SING N N 52 
UY0 C03  H031 SING N N 53 
UY0 C08  H081 SING N N 54 
UY0 C09  H091 SING N N 55 
UY0 C12  H122 SING N N 56 
UY0 C12  H121 SING N N 57 
UY0 C16  H162 SING N N 58 
UY0 C16  H161 SING N N 59 
UY0 C18  H182 SING N N 60 
UY0 C18  H181 SING N N 61 
UY0 C19  H191 SING N N 62 
UY0 C25  H251 SING N N 63 
UY0 C33  H332 SING N N 64 
UY0 C33  H333 SING N N 65 
UY0 C33  H331 SING N N 66 
UY0 C34  H342 SING N N 67 
UY0 C34  H343 SING N N 68 
UY0 C34  H341 SING N N 69 
UY0 C35  H353 SING N N 70 
UY0 C35  H352 SING N N 71 
UY0 C35  H351 SING N N 72 
UY0 C38  H381 SING N N 73 
UY0 N06  H061 SING N N 74 
UY0 N23  H231 SING N N 75 
UY0 N30  H301 SING N N 76 
# 
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 
UY0 SMILES           ACDLabs              12.01 "CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(OCCN2CCCC2)cc1"                                                                                                                                 
UY0 InChI            InChI                1.06  "InChI=1S/C27H35ClN6O3S/c1-19-18-29-26(31-20-7-10-22(11-8-20)37-16-15-34-13-5-6-14-34)32-25(19)30-21-9-12-23(28)24(17-21)33-38(35,36)27(2,3)4/h7-12,17-18,33H,5-6,13-16H2,1-4H3,(H2,29,30,31,32)" 
UY0 InChIKey         InChI                1.06  NXXALGDHLYKANS-UHFFFAOYSA-N                                                                                                                                                                       
UY0 SMILES_CANONICAL CACTVS               3.385 "Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4"                                                                                                                             
UY0 SMILES           CACTVS               3.385 "Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4"                                                                                                                             
UY0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(cc3)OCCN4CCCC4"                                                                                                                               
UY0 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(cc3)OCCN4CCCC4"                                                                                                                               
# 
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 
UY0 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide"            
UY0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-chloranyl-5-[[5-methyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UY0 "Create component" 2022-08-29 RCSB 
UY0 "Initial release"  2022-09-07 RCSB 
# 
