data_5VZ # _chem_comp.id 5VZ _chem_comp.name "~{N}-[2-chloranyl-5-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H34 Cl N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-14 _chem_comp.pdbx_modified_date 2017-02-03 _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 544.112 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5VZ _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 5F60 _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 5VZ C13 C1 C 0 1 Y N N 8.484 36.869 78.606 -2.568 -1.810 -0.868 C13 5VZ 1 5VZ C15 C2 C 0 1 Y N N 10.585 38.084 78.584 -2.573 0.493 -0.191 C15 5VZ 2 5VZ C17 C3 C 0 1 Y N N 12.794 39.070 78.947 -0.564 1.813 0.002 C17 5VZ 3 5VZ C20 C4 C 0 1 Y N N 14.888 40.193 79.210 1.463 3.071 0.087 C20 5VZ 4 5VZ C22 C5 C 0 1 Y N N 14.689 38.419 77.677 1.470 0.778 0.327 C22 5VZ 5 5VZ C24 C6 C 0 1 Y N N 14.790 36.610 75.984 3.590 -0.356 0.534 C24 5VZ 6 5VZ C26 C7 C 0 1 Y N N 13.157 34.956 75.234 5.677 -1.137 1.419 C26 5VZ 7 5VZ CL1 CL1 CL 0 0 N N N 7.475 35.585 76.472 -4.599 -3.530 -0.378 CL1 5VZ 8 5VZ C02 C8 C 0 1 Y N N 8.657 36.521 77.260 -3.819 -1.981 -0.306 C02 5VZ 9 5VZ C03 C9 C 0 1 Y N N 9.787 36.968 76.547 -4.454 -0.912 0.318 C03 5VZ 10 5VZ N04 N1 N 0 1 N N N 9.951 36.617 75.228 -5.719 -1.084 0.886 N04 5VZ 11 5VZ S05 S1 S 0 1 N N N 10.537 37.601 73.981 -6.828 0.143 0.826 S05 5VZ 12 5VZ C06 C10 C 0 1 N N N 9.206 38.742 73.494 -7.193 0.337 -0.941 C06 5VZ 13 5VZ C07 C11 C 0 1 N N N 9.770 39.602 72.345 -7.759 -0.973 -1.492 C07 5VZ 14 5VZ C08 C12 C 0 1 N N N 7.993 37.913 73.012 -8.219 1.457 -1.130 C08 5VZ 15 5VZ C09 C13 C 0 1 N N N 8.809 39.640 74.692 -5.907 0.692 -1.691 C09 5VZ 16 5VZ O10 O1 O 0 1 N N N 10.874 36.660 72.798 -7.959 -0.373 1.514 O10 5VZ 17 5VZ O11 O2 O 0 1 N N N 11.753 38.422 74.501 -6.125 1.276 1.317 O11 5VZ 18 5VZ C12 C14 C 0 1 Y N N 10.727 37.745 77.229 -3.830 0.326 0.375 C12 5VZ 19 5VZ C14 C15 C 0 1 Y N N 9.443 37.650 79.272 -1.944 -0.578 -0.812 C14 5VZ 20 5VZ N16 N2 N 0 1 N N N 11.485 38.871 79.252 -1.941 1.739 -0.136 N16 5VZ 21 5VZ C18 C16 C 0 1 Y N N 13.541 40.075 79.598 0.089 3.046 -0.056 C18 5VZ 22 5VZ C19 C17 C 0 1 N N N 12.944 40.985 80.614 -0.687 4.320 -0.269 C19 5VZ 23 5VZ N21 N3 N 0 1 Y N N 15.417 39.388 78.268 2.116 1.933 0.272 N21 5VZ 24 5VZ N23 N4 N 0 1 N N N 15.268 37.627 76.747 2.189 -0.389 0.523 N23 5VZ 25 5VZ C25 C18 C 0 1 Y N N 13.528 36.019 76.101 4.297 -1.171 1.408 C25 5VZ 26 5VZ C27 C19 C 0 1 Y N N 14.054 34.437 74.271 6.358 -0.289 0.557 C27 5VZ 27 5VZ N28 N5 N 0 1 N N N 13.689 33.401 73.428 7.757 -0.255 0.568 N28 5VZ 28 5VZ C29 C20 C 0 1 N N N 14.700 32.429 73.042 8.269 0.707 -0.419 C29 5VZ 29 5VZ C30 C21 C 0 1 N N N 14.207 31.278 72.125 9.795 0.772 -0.320 C30 5VZ 30 5VZ N31 N6 N 0 1 N N N 12.790 31.471 71.716 10.356 -0.566 -0.553 N31 5VZ 31 5VZ C32 C22 C 0 1 N N N 12.329 30.472 70.718 10.081 -1.020 -1.923 C32 5VZ 32 5VZ C33 C23 C 0 1 N N N 12.582 32.856 71.237 9.844 -1.528 0.433 C33 5VZ 33 5VZ C34 C24 C 0 1 N N N 12.713 33.805 72.441 8.318 -1.593 0.334 C34 5VZ 34 5VZ C35 C25 C 0 1 Y N N 15.324 35.025 74.180 5.651 0.522 -0.322 C35 5VZ 35 5VZ C36 C26 C 0 1 Y N N 15.689 36.081 75.025 4.271 0.489 -0.333 C36 5VZ 36 5VZ N37 N7 N 0 1 Y N N 13.398 38.265 78.040 0.154 0.711 0.195 N37 5VZ 37 5VZ H131 H1 H 0 0 N N N 7.605 36.534 79.137 -2.075 -2.643 -1.347 H131 5VZ 38 5VZ H201 H2 H 0 0 N N N 15.510 40.943 79.676 1.999 4.008 0.047 H201 5VZ 39 5VZ H261 H3 H 0 0 N N N 12.166 34.534 75.312 6.227 -1.771 2.100 H261 5VZ 40 5VZ H041 H4 H 0 0 N N N 10.565 35.828 75.245 -5.947 -1.923 1.317 H041 5VZ 41 5VZ H071 H5 H 0 0 N N N 9.002 40.315 72.009 -8.675 -1.225 -0.958 H071 5VZ 42 5VZ H072 H6 H 0 0 N N N 10.653 40.154 72.700 -7.978 -0.856 -2.553 H072 5VZ 43 5VZ H073 H7 H 0 0 N N N 10.057 38.951 71.507 -7.028 -1.770 -1.357 H073 5VZ 44 5VZ H081 H8 H 0 0 N N N 7.180 38.591 72.714 -7.815 2.390 -0.738 H081 5VZ 45 5VZ H082 H9 H 0 0 N N N 8.290 37.296 72.151 -8.437 1.573 -2.191 H082 5VZ 46 5VZ H083 H10 H 0 0 N N N 7.647 37.262 73.828 -9.134 1.204 -0.596 H083 5VZ 47 5VZ H091 H11 H 0 0 N N N 8.004 40.325 74.387 -5.176 -0.105 -1.556 H091 5VZ 48 5VZ H092 H12 H 0 0 N N N 8.458 39.009 75.522 -6.126 0.809 -2.752 H092 5VZ 49 5VZ H093 H13 H 0 0 N N N 9.683 40.223 75.018 -5.503 1.625 -1.298 H093 5VZ 50 5VZ H121 H16 H 0 0 N N N 11.596 38.098 76.693 -4.321 1.158 0.858 H121 5VZ 51 5VZ H141 H17 H 0 0 N N N 9.301 37.915 80.309 -0.966 -0.449 -1.252 H141 5VZ 52 5VZ H161 H18 H 0 0 N N N 11.139 39.354 80.056 -2.467 2.553 -0.194 H161 5VZ 53 5VZ H191 H19 H 0 0 N N N 13.060 40.544 81.615 -0.982 4.731 0.697 H191 5VZ 54 5VZ H192 H20 H 0 0 N N N 13.456 41.958 80.581 -0.063 5.041 -0.796 H192 5VZ 55 5VZ H193 H21 H 0 0 N N N 11.875 41.126 80.397 -1.577 4.108 -0.861 H193 5VZ 56 5VZ H231 H22 H 0 0 N N N 16.235 37.829 76.591 1.723 -1.230 0.652 H231 5VZ 57 5VZ H251 H23 H 0 0 N N N 12.835 36.371 76.851 3.767 -1.831 2.079 H251 5VZ 58 5VZ H291 H24 H 0 0 N N N 15.500 32.966 72.511 7.983 0.387 -1.421 H291 5VZ 59 5VZ H292 H25 H 0 0 N N N 15.106 31.980 73.960 7.849 1.692 -0.217 H292 5VZ 60 5VZ H301 H26 H 0 0 N N N 14.837 31.245 71.224 10.179 1.463 -1.070 H301 5VZ 61 5VZ H302 H27 H 0 0 N N N 14.295 30.326 72.669 10.081 1.118 0.674 H302 5VZ 62 5VZ H321 H29 H 0 0 N N N 11.278 30.670 70.459 10.529 -0.325 -2.633 H321 5VZ 63 5VZ H322 H30 H 0 0 N N N 12.950 30.545 69.813 10.507 -2.013 -2.069 H322 5VZ 64 5VZ H323 H31 H 0 0 N N N 12.418 29.461 71.143 9.004 -1.060 -2.083 H323 5VZ 65 5VZ H331 H32 H 0 0 N N N 13.341 33.107 70.481 10.264 -2.513 0.232 H331 5VZ 66 5VZ H332 H33 H 0 0 N N N 11.579 32.951 70.795 10.131 -1.208 1.435 H332 5VZ 67 5VZ H341 H34 H 0 0 N N N 11.732 33.868 72.935 7.935 -2.284 1.085 H341 5VZ 68 5VZ H342 H35 H 0 0 N N N 12.998 34.798 72.064 8.033 -1.939 -0.659 H342 5VZ 69 5VZ H351 H36 H 0 0 N N N 16.030 34.659 73.449 6.181 1.182 -0.993 H351 5VZ 70 5VZ H361 H37 H 0 0 N N N 16.680 36.502 74.943 3.721 1.119 -1.015 H361 5VZ 71 # 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 5VZ C13 C02 DOUB Y N 1 5VZ C13 C14 SING Y N 2 5VZ C15 C12 SING Y N 3 5VZ C15 C14 DOUB Y N 4 5VZ C15 N16 SING N N 5 5VZ C17 N16 SING N N 6 5VZ C17 C18 DOUB Y N 7 5VZ C17 N37 SING Y N 8 5VZ C20 C18 SING Y N 9 5VZ C20 N21 DOUB Y N 10 5VZ C22 N21 SING Y N 11 5VZ C22 N23 SING N N 12 5VZ C22 N37 DOUB Y N 13 5VZ C24 N23 SING N N 14 5VZ C24 C25 DOUB Y N 15 5VZ C24 C36 SING Y N 16 5VZ C26 C25 SING Y N 17 5VZ C26 C27 DOUB Y N 18 5VZ CL1 C02 SING N N 19 5VZ C02 C03 SING Y N 20 5VZ C03 N04 SING N N 21 5VZ C03 C12 DOUB Y N 22 5VZ N04 S05 SING N N 23 5VZ S05 C06 SING N N 24 5VZ S05 O10 DOUB N N 25 5VZ S05 O11 DOUB N N 26 5VZ C06 C07 SING N N 27 5VZ C06 C08 SING N N 28 5VZ C06 C09 SING N N 29 5VZ C18 C19 SING N N 30 5VZ C27 N28 SING N N 31 5VZ C27 C35 SING Y N 32 5VZ N28 C29 SING N N 33 5VZ N28 C34 SING N N 34 5VZ C29 C30 SING N N 35 5VZ C30 N31 SING N N 36 5VZ N31 C32 SING N N 37 5VZ N31 C33 SING N N 38 5VZ C33 C34 SING N N 39 5VZ C35 C36 DOUB Y N 40 5VZ C13 H131 SING N N 41 5VZ C20 H201 SING N N 42 5VZ C26 H261 SING N N 43 5VZ N04 H041 SING N N 44 5VZ C07 H071 SING N N 45 5VZ C07 H072 SING N N 46 5VZ C07 H073 SING N N 47 5VZ C08 H081 SING N N 48 5VZ C08 H082 SING N N 49 5VZ C08 H083 SING N N 50 5VZ C09 H091 SING N N 51 5VZ C09 H092 SING N N 52 5VZ C09 H093 SING N N 53 5VZ C12 H121 SING N N 54 5VZ C14 H141 SING N N 55 5VZ N16 H161 SING N N 56 5VZ C19 H191 SING N N 57 5VZ C19 H192 SING N N 58 5VZ C19 H193 SING N N 59 5VZ N23 H231 SING N N 60 5VZ C25 H251 SING N N 61 5VZ C29 H291 SING N N 62 5VZ C29 H292 SING N N 63 5VZ C30 H301 SING N N 64 5VZ C30 H302 SING N N 65 5VZ C32 H321 SING N N 66 5VZ C32 H322 SING N N 67 5VZ C32 H323 SING N N 68 5VZ C33 H331 SING N N 69 5VZ C33 H332 SING N N 70 5VZ C34 H341 SING N N 71 5VZ C34 H342 SING N N 72 5VZ C35 H351 SING N N 73 5VZ C36 H361 SING N N 74 # 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 5VZ InChI InChI 1.03 "InChI=1S/C26H34ClN7O2S/c1-18-17-28-25(30-19-6-9-21(10-7-19)34-14-12-33(5)13-15-34)31-24(18)29-20-8-11-22(27)23(16-20)32-37(35,36)26(2,3)4/h6-11,16-17,32H,12-15H2,1-5H3,(H2,28,29,30,31)" 5VZ InChIKey InChI 1.03 OKUXIUAKYDKHDY-UHFFFAOYSA-N 5VZ SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2" 5VZ SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2" 5VZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(cc3)N4CCN(CC4)C" 5VZ SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(cc3)N4CCN(CC4)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 5VZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[2-chloranyl-5-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)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 5VZ "Create component" 2015-12-14 RCSB 5VZ "Initial release" 2017-02-08 RCSB #