data_HVY
# 
_chem_comp.id                                    HVY 
_chem_comp.name                                  "N-(2-chloro-6-methylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4-{[2-(propanoylamino)phenyl]amino}pyrimidine-5-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H35 Cl N8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-07-26 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        599.126 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HVY 
_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        6E6E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
HVY C4  C1  C  0 1 N N N N N N 40.237 6.990  15.938 10.475 0.873  -0.496 C4  HVY 1  
HVY C5  C2  C  0 1 N N N N N N 40.157 7.940  13.712 9.597  -0.316 1.422  C5  HVY 2  
HVY C6  C3  C  0 1 N N N N N N 39.181 7.014  13.009 8.226  0.354  1.293  C6  HVY 3  
HVY C7  C4  C  0 1 Y N N N N N 36.883 7.290  12.172 6.086  0.095  0.322  C7  HVY 4  
HVY O2  O1  O  0 1 N N N N N N 35.061 -1.363 9.808  -6.204 4.014  -0.256 O2  HVY 5  
HVY O3  O2  O  0 1 N N N N N N 33.136 0.301  7.762  -3.244 -1.199 -0.423 O3  HVY 6  
HVY C8  C5  C  0 1 Y N N N N N 36.878 6.013  11.630 5.124  -0.518 -0.469 C8  HVY 7  
HVY C9  C6  C  0 1 Y N N N N N 35.864 5.632  10.760 3.854  0.018  -0.552 C9  HVY 8  
HVY C10 C7  C  0 1 Y N N N N N 34.830 6.503  10.418 3.539  1.170  0.156  C10 HVY 9  
HVY C11 C8  C  0 1 Y N N N N N 33.530 5.004  9.048  1.153  0.881  0.011  C11 HVY 10 
HVY C12 C9  C  0 1 Y N N N N N 32.181 3.708  7.542  0.308  -1.263 0.108  C12 HVY 11 
HVY C13 C10 C  0 1 Y N N N N N 32.879 2.562  7.891  -0.980 -0.752 -0.091 C13 HVY 12 
HVY C14 C11 C  0 1 Y N N N N N 33.902 2.689  8.817  -1.128 0.644  -0.242 C14 HVY 13 
HVY C15 C12 C  0 1 Y N N N N N 35.620 1.641  9.937  -2.501 2.582  -0.633 C15 HVY 14 
HVY C16 C13 C  0 1 Y N N N N N 36.752 2.395  9.638  -1.480 3.296  -1.241 C16 HVY 15 
HVY C17 C14 C  0 1 Y N N N N N 37.824 2.420  10.524 -1.610 4.659  -1.435 C17 HVY 16 
HVY C18 C15 C  0 1 Y N N N N N 37.771 1.684  11.702 -2.757 5.313  -1.023 C18 HVY 17 
HVY C19 C16 C  0 1 Y N N N N N 36.645 0.924  12.000 -3.780 4.609  -0.417 C19 HVY 18 
HVY C20 C17 C  0 1 Y N N N N N 35.575 0.899  11.115 -3.658 3.242  -0.219 C20 HVY 19 
HVY C21 C18 C  0 1 N N N N N N 34.294 -0.958 10.680 -5.953 3.004  0.368  C21 HVY 20 
HVY C22 C19 C  0 1 N N N N N N 33.022 -1.735 11.037 -7.049 2.284  1.109  C22 HVY 21 
HVY C23 C20 C  0 1 N N N N N N 33.378 -3.197 11.331 -8.372 3.029  0.914  C23 HVY 22 
HVY C24 C21 C  0 1 N N N N N N 32.608 1.319  7.319  -2.147 -1.647 -0.148 C24 HVY 23 
HVY C25 C22 C  0 1 Y N N N N N 31.609 0.174  5.595  -3.084 -3.832 -0.061 C25 HVY 24 
HVY C26 C23 C  0 1 Y N N N N N 32.236 0.003  4.366  -2.930 -5.004 -0.787 C26 HVY 25 
HVY C27 C24 C  0 1 Y N N N N N 32.057 -1.185 3.668  -4.000 -5.864 -0.945 C27 HVY 26 
HVY C28 C25 C  0 1 Y N N N N N 31.253 -2.185 4.207  -5.225 -5.557 -0.382 C28 HVY 27 
HVY C29 C26 C  0 1 Y N N N N N 30.632 -2.004 5.440  -5.383 -4.389 0.342  C29 HVY 28 
HVY C30 C27 C  0 1 Y N N N N N 30.805 -0.817 6.148  -4.317 -3.525 0.505  C30 HVY 29 
HVY C31 C28 C  0 1 N N N N N N 33.034 1.010  3.838  -1.596 -5.340 -1.402 C31 HVY 30 
HVY C32 C29 C  0 1 Y N N N N N 34.860 7.779  10.973 4.502  1.783  0.947  C32 HVY 31 
HVY C33 C30 C  0 1 Y N N N N N 35.865 8.175  11.847 5.770  1.245  1.034  C33 HVY 32 
HVY C34 C31 C  0 1 N N N N N N 37.597 8.689  14.053 7.978  -0.579 -0.926 C34 HVY 33 
HVY C35 C32 C  0 1 N N N N N N 38.324 8.276  15.326 9.348  -1.249 -0.798 C35 HVY 34 
HVY N2  N1  N  0 1 N N N N N N 39.783 8.131  15.129 10.202 -0.446 0.089  N2  HVY 35 
HVY N3  N2  N  0 1 N N N N N N 37.852 7.660  13.021 7.373  -0.449 0.407  N3  HVY 36 
HVY N4  N3  N  0 1 N N N N N N 33.802 6.217  9.582  2.251  1.714  0.071  N4  HVY 37 
HVY N5  N4  N  0 1 Y N N N N N 32.531 4.930  8.147  1.329  -0.427 0.152  N5  HVY 38 
HVY N6  N5  N  0 1 N N N N N N 34.557 1.569  9.130  -2.374 1.201  -0.442 N6  HVY 39 
HVY N7  N6  N  0 1 N N N N N N 34.478 0.181  11.370 -4.693 2.526  0.397  N7  HVY 40 
HVY N8  N7  N  0 1 Y N N N N N 34.188 3.877  9.367  -0.046 1.412  -0.179 N8  HVY 41 
HVY N9  N8  N  0 1 N N N N N N 31.818 1.334  6.231  -2.001 -2.962 0.106  N9  HVY 42 
HVY CL1 CL1 CL 0 0 N N N N N N 30.029 -0.611 7.671  -4.514 -2.064 1.421  CL1 HVY 43 
HVY H1  H1  H  0 1 N N N N N N 39.951 7.148  16.988 11.163 1.421  0.148  H1  HVY 44 
HVY H2  H2  H  0 1 N N N N N N 39.769 6.067  15.565 10.923 0.748  -1.482 H2  HVY 45 
HVY H3  H3  H  0 1 N N N N N N 41.331 6.901  15.865 9.543  1.430  -0.589 H3  HVY 46 
HVY H4  H4  H  0 1 N N N N N N 41.166 7.504  13.662 10.241 0.293  2.056  H4  HVY 47 
HVY H5  H5  H  0 1 N N N N N N 40.155 8.916  13.205 9.478  -1.304 1.866  H5  HVY 48 
HVY H6  H6  H  0 1 N N N N N N 39.133 6.051  13.538 7.763  0.425  2.277  H6  HVY 49 
HVY H7  H7  H  0 1 N N N N N N 39.506 6.847  11.971 8.348  1.353  0.875  H7  HVY 50 
HVY H8  H8  H  0 1 N N N N N N 37.662 5.315  11.884 5.368  -1.415 -1.020 H8  HVY 51 
HVY H9  H9  H  0 1 N N N N N N 35.877 4.638  10.339 3.106  -0.459 -1.168 H9  HVY 52 
HVY H10 H10 H  0 1 N N N N N N 31.381 3.664  6.817  0.463  -2.324 0.228  H10 HVY 53 
HVY H11 H11 H  0 1 N N N N N N 36.798 2.960  8.719  -0.583 2.789  -1.563 H11 HVY 54 
HVY H12 H12 H  0 1 N N N N N N 38.698 3.012  10.296 -0.814 5.214  -1.908 H12 HVY 55 
HVY H13 H13 H  0 1 N N N N N N 38.606 1.702  12.387 -2.853 6.378  -1.177 H13 HVY 56 
HVY H14 H14 H  0 1 N N N N N N 36.603 0.355  12.917 -4.674 5.123  -0.097 H14 HVY 57 
HVY H15 H15 H  0 1 N N N N N N 32.556 -1.286 11.926 -7.144 1.269  0.722  H15 HVY 58 
HVY H16 H16 H  0 1 N N N N N N 32.318 -1.692 10.193 -6.807 2.247  2.171  H16 HVY 59 
HVY H17 H17 H  0 1 N N N N N N 32.464 -3.753 11.587 -8.615 3.066  -0.148 H17 HVY 60 
HVY H18 H18 H  0 1 N N N N N N 33.844 -3.647 10.442 -9.165 2.508  1.450  H18 HVY 61 
HVY H19 H19 H  0 1 N N N N N N 34.082 -3.240 12.175 -8.277 4.044  1.301  H19 HVY 62 
HVY H20 H20 H  0 1 N N N N N N 32.539 -1.332 2.713  -3.880 -6.776 -1.510 H20 HVY 63 
HVY H21 H21 H  0 1 N N N N N N 31.110 -3.108 3.665  -6.060 -6.230 -0.507 H21 HVY 64 
HVY H22 H22 H  0 1 N N N N N N 30.013 -2.788 5.850  -6.341 -4.152 0.781  H22 HVY 65 
HVY H23 H23 H  0 1 N N N N N N 32.418 1.681  3.221  -1.003 -5.917 -0.692 H23 HVY 66 
HVY H24 H24 H  0 1 N N N N N N 33.491 1.583  4.658  -1.751 -5.927 -2.308 H24 HVY 67 
HVY H25 H25 H  0 1 N N N N N N 33.825 0.564  3.217  -1.069 -4.419 -1.652 H25 HVY 68 
HVY H26 H26 H  0 1 N N N N N N 34.080 8.481  10.717 4.257  2.680  1.497  H26 HVY 69 
HVY H27 H27 H  0 1 N N N N N N 35.854 9.168  12.272 6.518  1.722  1.650  H27 HVY 70 
HVY H28 H28 H  0 1 N N N N N N 37.974 9.663  13.708 8.096  0.409  -1.370 H28 HVY 71 
HVY H29 H29 H  0 1 N N N N N N 36.517 8.761  14.248 7.334  -1.188 -1.561 H29 HVY 72 
HVY H30 H30 H  0 1 N N N N N N 38.147 9.041  16.096 9.227  -2.248 -0.379 H30 HVY 73 
HVY H31 H31 H  0 1 N N N N N N 37.917 7.312  15.667 9.811  -1.321 -1.782 H31 HVY 74 
HVY H33 H33 H  0 1 N N N N N N 33.190 6.970  9.338  2.132  2.677  0.054  H33 HVY 75 
HVY H34 H34 H  0 1 N N N N N N 34.256 0.688  8.766  -3.162 0.636  -0.449 H34 HVY 76 
HVY H35 H35 H  0 1 N N N N N N 33.813 0.482  12.054 -4.503 1.687  0.844  H35 HVY 77 
HVY H36 H36 H  0 1 N N N N N N 31.400 2.183  5.907  -1.145 -3.306 0.405  H36 HVY 78 
# 
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 
HVY C27 C28 DOUB Y N 1  
HVY C27 C26 SING Y N 2  
HVY C31 C26 SING N N 3  
HVY C28 C29 SING Y N 4  
HVY C26 C25 DOUB Y N 5  
HVY C29 C30 DOUB Y N 6  
HVY C25 C30 SING Y N 7  
HVY C25 N9  SING N N 8  
HVY C30 CL1 SING N N 9  
HVY N9  C24 SING N N 10 
HVY C24 O3  DOUB N N 11 
HVY C24 C13 SING N N 12 
HVY C12 C13 DOUB Y N 13 
HVY C12 N5  SING Y N 14 
HVY C13 C14 SING Y N 15 
HVY N5  C11 DOUB Y N 16 
HVY C14 N6  SING N N 17 
HVY C14 N8  DOUB Y N 18 
HVY C11 N8  SING Y N 19 
HVY C11 N4  SING N N 20 
HVY N6  C15 SING N N 21 
HVY N4  C10 SING N N 22 
HVY C16 C15 DOUB Y N 23 
HVY C16 C17 SING Y N 24 
HVY O2  C21 DOUB N N 25 
HVY C15 C20 SING Y N 26 
HVY C10 C9  DOUB Y N 27 
HVY C10 C32 SING Y N 28 
HVY C17 C18 DOUB Y N 29 
HVY C21 C22 SING N N 30 
HVY C21 N7  SING N N 31 
HVY C9  C8  SING Y N 32 
HVY C32 C33 DOUB Y N 33 
HVY C22 C23 SING N N 34 
HVY C20 N7  SING N N 35 
HVY C20 C19 DOUB Y N 36 
HVY C8  C7  DOUB Y N 37 
HVY C18 C19 SING Y N 38 
HVY C33 C7  SING Y N 39 
HVY C7  N3  SING N N 40 
HVY C6  N3  SING N N 41 
HVY C6  C5  SING N N 42 
HVY N3  C34 SING N N 43 
HVY C5  N2  SING N N 44 
HVY C34 C35 SING N N 45 
HVY N2  C35 SING N N 46 
HVY N2  C4  SING N N 47 
HVY C4  H1  SING N N 48 
HVY C4  H2  SING N N 49 
HVY C4  H3  SING N N 50 
HVY C5  H4  SING N N 51 
HVY C5  H5  SING N N 52 
HVY C6  H6  SING N N 53 
HVY C6  H7  SING N N 54 
HVY C8  H8  SING N N 55 
HVY C9  H9  SING N N 56 
HVY C12 H10 SING N N 57 
HVY C16 H11 SING N N 58 
HVY C17 H12 SING N N 59 
HVY C18 H13 SING N N 60 
HVY C19 H14 SING N N 61 
HVY C22 H15 SING N N 62 
HVY C22 H16 SING N N 63 
HVY C23 H17 SING N N 64 
HVY C23 H18 SING N N 65 
HVY C23 H19 SING N N 66 
HVY C27 H20 SING N N 67 
HVY C28 H21 SING N N 68 
HVY C29 H22 SING N N 69 
HVY C31 H23 SING N N 70 
HVY C31 H24 SING N N 71 
HVY C31 H25 SING N N 72 
HVY C32 H26 SING N N 73 
HVY C33 H27 SING N N 74 
HVY C34 H28 SING N N 75 
HVY C34 H29 SING N N 76 
HVY C35 H30 SING N N 77 
HVY C35 H31 SING N N 78 
HVY N4  H33 SING N N 79 
HVY N6  H34 SING N N 80 
HVY N7  H35 SING N N 81 
HVY N9  H36 SING N N 82 
# 
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 
HVY SMILES           ACDLabs              12.01 "CN5CCN(c1ccc(cc1)Nc2nc(c(cn2)C(=O)Nc3c(cccc3C)Cl)Nc4c(cccc4)NC(=O)CC)CC5"                                                                                                                                                   
HVY InChI            InChI                1.03  "InChI=1S/C32H35ClN8O2/c1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h5-15,20H,4,16-19H2,1-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)" 
HVY InChIKey         InChI                1.03  BHJOOAYUNMSUFJ-UHFFFAOYSA-N                                                                                                                                                                                                  
HVY SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc2C(=O)Nc5c(C)cccc5Cl"                                                                                                                                                       
HVY SMILES           CACTVS               3.385 "CCC(=O)Nc1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc2C(=O)Nc5c(C)cccc5Cl"                                                                                                                                                       
HVY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)C(=O)Nc5c(cccc5Cl)C"                                                                                                                                                     
HVY SMILES           "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)C(=O)Nc5c(cccc5Cl)C"                                                                                                                                                     
# 
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 
HVY "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-chloro-6-methylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4-{[2-(propanoylamino)phenyl]amino}pyrimidine-5-carboxamide"        
HVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-4-[[2-(propanoylamino)phenyl]amino]pyrimidine-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HVY "Create component" 2018-07-26 RCSB 
HVY "Initial release"  2019-07-31 RCSB 
HVY "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            HVY 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C23 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
