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 2019-07-26 _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 # # 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 HVY C4 C1 C 0 1 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 40.157 7.940 13.712 9.597 -0.316 1.422 C5 HVY 2 HVY C6 C3 C 0 1 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 36.883 7.290 12.172 6.086 0.095 0.322 C7 HVY 4 HVY O2 O1 O 0 1 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 33.136 0.301 7.762 -3.244 -1.199 -0.423 O3 HVY 6 HVY C8 C5 C 0 1 Y 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 35.864 5.632 10.760 3.854 0.018 -0.552 C9 HVY 8 HVY C10 C7 C 0 1 Y 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 33.530 5.004 9.048 1.153 0.881 0.011 C11 HVY 10 HVY C12 C9 C 0 1 Y 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 32.879 2.562 7.891 -0.980 -0.752 -0.091 C13 HVY 12 HVY C14 C11 C 0 1 Y 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 35.620 1.641 9.937 -2.501 2.582 -0.633 C15 HVY 14 HVY C16 C13 C 0 1 Y 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 37.824 2.420 10.524 -1.610 4.659 -1.435 C17 HVY 16 HVY C18 C15 C 0 1 Y 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 36.645 0.924 12.000 -3.780 4.609 -0.417 C19 HVY 18 HVY C20 C17 C 0 1 Y 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 34.294 -0.958 10.680 -5.953 3.004 0.368 C21 HVY 20 HVY C22 C19 C 0 1 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 33.378 -3.197 11.331 -8.372 3.029 0.914 C23 HVY 22 HVY C24 C21 C 0 1 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 31.609 0.174 5.595 -3.084 -3.832 -0.061 C25 HVY 24 HVY C26 C23 C 0 1 Y 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 32.057 -1.185 3.668 -4.000 -5.864 -0.945 C27 HVY 26 HVY C28 C25 C 0 1 Y 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 30.632 -2.004 5.440 -5.383 -4.389 0.342 C29 HVY 28 HVY C30 C27 C 0 1 Y 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 33.034 1.010 3.838 -1.596 -5.340 -1.402 C31 HVY 30 HVY C32 C29 C 0 1 Y 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 35.865 8.175 11.847 5.770 1.245 1.034 C33 HVY 32 HVY C34 C31 C 0 1 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 38.324 8.276 15.326 9.348 -1.249 -0.798 C35 HVY 34 HVY N2 N1 N 0 1 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 37.852 7.660 13.021 7.373 -0.449 0.407 N3 HVY 36 HVY N4 N3 N 0 1 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 32.531 4.930 8.147 1.329 -0.427 0.152 N5 HVY 38 HVY N6 N5 N 0 1 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 34.478 0.181 11.370 -4.693 2.526 0.397 N7 HVY 40 HVY N8 N7 N 0 1 Y 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 31.818 1.334 6.231 -2.001 -2.962 0.106 N9 HVY 42 HVY CL1 CL1 CL 0 0 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 39.951 7.148 16.988 11.163 1.421 0.148 H1 HVY 44 HVY H2 H2 H 0 1 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 41.331 6.901 15.865 9.543 1.430 -0.589 H3 HVY 46 HVY H4 H4 H 0 1 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 40.155 8.916 13.205 9.478 -1.304 1.866 H5 HVY 48 HVY H6 H6 H 0 1 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 39.506 6.847 11.971 8.348 1.353 0.875 H7 HVY 50 HVY H8 H8 H 0 1 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 35.877 4.638 10.339 3.106 -0.459 -1.168 H9 HVY 52 HVY H10 H10 H 0 1 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 36.798 2.960 8.719 -0.583 2.789 -1.563 H11 HVY 54 HVY H12 H12 H 0 1 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 38.606 1.702 12.387 -2.853 6.378 -1.177 H13 HVY 56 HVY H14 H14 H 0 1 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 32.556 -1.286 11.926 -7.144 1.269 0.722 H15 HVY 58 HVY H16 H16 H 0 1 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 32.464 -3.753 11.587 -8.615 3.066 -0.148 H17 HVY 60 HVY H18 H18 H 0 1 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 34.082 -3.240 12.175 -8.277 4.044 1.301 H19 HVY 62 HVY H20 H20 H 0 1 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 31.110 -3.108 3.665 -6.060 -6.230 -0.507 H21 HVY 64 HVY H22 H22 H 0 1 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 32.418 1.681 3.221 -1.003 -5.917 -0.692 H23 HVY 66 HVY H24 H24 H 0 1 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 33.825 0.564 3.217 -1.069 -4.419 -1.652 H25 HVY 68 HVY H26 H26 H 0 1 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 35.854 9.168 12.272 6.518 1.722 1.650 H27 HVY 70 HVY H28 H28 H 0 1 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 36.517 8.761 14.248 7.334 -1.188 -1.561 H29 HVY 72 HVY H30 H30 H 0 1 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 37.917 7.312 15.667 9.811 -1.321 -1.782 H31 HVY 74 HVY H33 H33 H 0 1 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 34.256 0.688 8.766 -3.162 0.636 -0.449 H34 HVY 76 HVY H35 H35 H 0 1 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 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 ##