data_5VY
# 
_chem_comp.id                                    5VY 
_chem_comp.name                                  "2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H35 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                    2017-03-31 
_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                        509.667 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5VY 
_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        5F5Z 
_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 
5VY C10  C1  C 0 1 Y N N 63.601 81.414 81.535 5.128  -0.194 -0.615 C10  5VY 1  
5VY C13  C2  C 0 1 N N N 61.806 84.723 81.869 8.320  -2.062 -0.767 C13  5VY 2  
5VY C15  C3  C 0 1 N N N 61.513 86.065 83.939 8.377  -2.420 1.628  C15  5VY 3  
5VY C17  C4  C 0 1 N N N 63.961 83.188 83.118 7.059  0.028  0.731  C17  5VY 4  
5VY C21  C5  C 0 1 Y N N 62.941 76.349 77.219 -1.359 2.944  0.275  C21  5VY 5  
5VY C24  C6  C 0 1 Y N N 59.788 78.008 76.399 -3.250 0.821  -0.235 C24  5VY 6  
5VY C28  C7  C 0 1 N N N 57.055 78.783 73.560 -5.226 -2.188 1.475  C28  5VY 7  
5VY C01  C8  C 0 1 N N N 63.347 74.304 75.724 -1.093 5.155  1.464  C01  5VY 8  
5VY C02  C9  C 0 1 Y N N 63.780 75.326 76.725 -0.522 3.904  0.847  C02  5VY 9  
5VY C03  C10 C 0 1 Y N N 65.098 75.300 77.214 0.842  3.681  0.835  C03  5VY 10 
5VY N04  N1  N 0 1 Y N N 65.536 76.209 78.088 1.312  2.571  0.285  N04  5VY 11 
5VY C05  C11 C 0 1 Y N N 64.743 77.179 78.583 0.494  1.677  -0.250 C05  5VY 12 
5VY N06  N2  N 0 1 N N N 65.218 78.059 79.503 1.026  0.530  -0.815 N06  5VY 13 
5VY C07  C12 C 0 1 Y N N 64.629 79.126 80.125 2.404  0.290  -0.750 C07  5VY 14 
5VY C08  C13 C 0 1 Y N N 63.333 79.616 79.862 3.054  -0.322 -1.813 C08  5VY 15 
5VY C09  C14 C 0 1 Y N N 62.841 80.743 80.550 4.413  -0.559 -1.748 C09  5VY 16 
5VY N11  N3  N 0 1 N N N 63.070 82.527 82.177 6.505  -0.433 -0.549 N11  5VY 17 
5VY C12  C15 C 0 1 N N N 62.258 83.360 81.307 6.803  -1.856 -0.767 C12  5VY 18 
5VY N14  N4  N 0 1 N N N 62.053 84.827 83.333 8.874  -1.601 0.514  N14  5VY 19 
5VY C16  C16 C 0 1 N N N 63.424 84.478 83.786 8.576  -0.178 0.732  C16  5VY 20 
5VY C18  C17 C 0 1 Y N N 64.903 80.919 81.790 4.477  0.413  0.451  C18  5VY 21 
5VY C19  C18 C 0 1 Y N N 65.404 79.789 81.100 3.119  0.654  0.384  C19  5VY 22 
5VY N20  N5  N 0 1 Y N N 63.465 77.221 78.142 -0.818 1.853  -0.259 N20  5VY 23 
5VY N22  N6  N 0 1 N N N 61.637 76.456 76.820 -2.734 3.123  0.269  N22  5VY 24 
5VY C23  C19 C 0 1 Y N N 60.700 77.369 77.247 -3.560 2.169  -0.333 C23  5VY 25 
5VY C25  C20 C 0 1 Y N N 58.848 78.919 76.890 -4.073 -0.123 -0.835 C25  5VY 26 
5VY N26  N7  N 0 1 N N N 57.958 79.563 76.101 -3.765 -1.482 -0.738 N26  5VY 27 
5VY S27  S1  S 0 1 N N N 58.155 79.934 74.456 -4.930 -2.563 -0.275 S27  5VY 28 
5VY C29  C21 C 0 1 N N N 57.625 77.344 73.760 -5.844 -0.794 1.600  C29  5VY 29 
5VY C30  C22 C 0 1 N N N 55.613 78.931 74.137 -6.184 -3.225 2.065  C30  5VY 30 
5VY C31  C23 C 0 1 N N N 57.169 79.286 72.098 -3.900 -2.227 2.237  C31  5VY 31 
5VY O32  O1  O 0 1 N N N 59.668 79.779 74.006 -4.305 -3.832 -0.413 O32  5VY 32 
5VY O33  O2  O 0 1 N N N 57.545 81.378 74.256 -6.063 -2.216 -1.058 O33  5VY 33 
5VY C34  C24 C 0 1 Y N N 58.804 79.203 78.273 -5.204 0.287  -1.531 C34  5VY 34 
5VY C35  C25 C 0 1 Y N N 59.694 78.560 79.151 -5.510 1.631  -1.626 C35  5VY 35 
5VY C36  C26 C 0 1 Y N N 60.631 77.656 78.638 -4.692 2.572  -1.031 C36  5VY 36 
5VY H131 H1  H 0 0 N N N 62.362 85.522 81.356 8.543  -3.121 -0.899 H131 5VY 37 
5VY H132 H2  H 0 0 N N N 60.729 84.847 81.680 8.765  -1.492 -1.582 H132 5VY 38 
5VY H151 H3  H 0 0 N N N 61.732 86.072 85.017 8.670  -3.458 1.474  H151 5VY 39 
5VY H152 H4  H 0 0 N N N 61.981 86.940 83.464 8.803  -2.057 2.563  H152 5VY 40 
5VY H153 H5  H 0 0 N N N 60.424 86.103 83.786 7.291  -2.351 1.672  H153 5VY 41 
5VY H171 H6  H 0 0 N N N 64.195 82.470 83.918 6.836  1.086  0.864  H171 5VY 42 
5VY H172 H7  H 0 0 N N N 64.883 83.450 82.578 6.614  -0.543 1.547  H172 5VY 43 
5VY H241 H8  H 0 0 N N N 59.811 77.792 75.341 -2.368 0.505  0.303  H241 5VY 44 
5VY H011 H9  H 0 0 N N N 63.543 74.679 74.708 -1.300 4.977  2.519  H011 5VY 45 
5VY H012 H10 H 0 0 N N N 63.908 73.372 75.885 -0.374 5.968  1.367  H012 5VY 46 
5VY H013 H11 H 0 0 N N N 62.271 74.109 75.842 -2.017 5.423  0.952  H013 5VY 47 
5VY H031 H12 H 0 0 N N N 65.771 74.527 76.875 1.517  4.404  1.269  H031 5VY 48 
5VY H061 H13 H 0 0 N N N 66.167 77.898 79.774 0.443  -0.108 -1.257 H061 5VY 49 
5VY H081 H14 H 0 0 N N N 62.713 79.124 79.128 2.496  -0.614 -2.691 H081 5VY 50 
5VY H091 H15 H 0 0 N N N 61.851 81.106 80.317 4.920  -1.026 -2.579 H091 5VY 51 
5VY H121 H16 H 0 0 N N N 61.353 82.790 81.051 6.394  -2.170 -1.727 H121 5VY 52 
5VY H122 H17 H 0 0 N N N 62.840 83.554 80.394 6.356  -2.448 0.031  H122 5VY 53 
5VY H161 H19 H 0 0 N N N 63.408 84.330 84.876 9.024  0.413  -0.067 H161 5VY 54 
5VY H162 H20 H 0 0 N N N 64.099 85.310 83.539 8.985  0.136  1.692  H162 5VY 55 
5VY H181 H21 H 0 0 N N N 65.524 81.412 82.523 5.033  0.696  1.333  H181 5VY 56 
5VY H191 H22 H 0 0 N N N 66.397 79.428 81.324 2.614  1.131  1.211  H191 5VY 57 
5VY H221 H23 H 0 0 N N N 61.328 75.793 76.138 -3.122 3.909  0.683  H221 5VY 58 
5VY H261 H24 H 0 0 N N N 57.124 79.013 76.146 -2.869 -1.792 -0.942 H261 5VY 59 
5VY H291 H25 H 0 0 N N N 56.987 76.620 73.233 -6.789 -0.765 1.057  H291 5VY 60 
5VY H292 H26 H 0 0 N N N 58.647 77.295 73.355 -6.022 -0.568 2.651  H292 5VY 61 
5VY H293 H27 H 0 0 N N N 57.644 77.103 74.833 -5.162 -0.055 1.180  H293 5VY 62 
5VY H301 H28 H 0 0 N N N 54.934 78.245 73.609 -5.744 -4.218 1.976  H301 5VY 63 
5VY H302 H29 H 0 0 N N N 55.620 78.687 75.209 -6.362 -2.999 3.116  H302 5VY 64 
5VY H303 H30 H 0 0 N N N 55.268 79.966 73.999 -7.129 -3.197 1.522  H303 5VY 65 
5VY H311 H31 H 0 0 N N N 56.540 78.663 71.445 -3.249 -1.432 1.875  H311 5VY 66 
5VY H312 H32 H 0 0 N N N 56.831 80.331 72.043 -4.088 -2.087 3.302  H312 5VY 67 
5VY H313 H33 H 0 0 N N N 58.217 79.221 71.769 -3.418 -3.192 2.078  H313 5VY 68 
5VY H341 H36 H 0 0 N N N 58.087 79.914 78.656 -5.845 -0.447 -1.998 H341 5VY 69 
5VY H351 H37 H 0 0 N N N 59.655 78.762 80.211 -6.389 1.946  -2.169 H351 5VY 70 
5VY H361 H38 H 0 0 N N N 61.317 77.166 79.313 -4.934 3.622  -1.108 H361 5VY 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 
5VY C10 C09  DOUB Y N 1  
5VY C10 N11  SING N N 2  
5VY C10 C18  SING Y N 3  
5VY C13 C12  SING N N 4  
5VY C13 N14  SING N N 5  
5VY C15 N14  SING N N 6  
5VY C17 N11  SING N N 7  
5VY C17 C16  SING N N 8  
5VY C21 C02  DOUB Y N 9  
5VY C21 N20  SING Y N 10 
5VY C21 N22  SING N N 11 
5VY C24 C23  DOUB Y N 12 
5VY C24 C25  SING Y N 13 
5VY C28 S27  SING N N 14 
5VY C28 C29  SING N N 15 
5VY C28 C30  SING N N 16 
5VY C28 C31  SING N N 17 
5VY C01 C02  SING N N 18 
5VY C02 C03  SING Y N 19 
5VY C03 N04  DOUB Y N 20 
5VY N04 C05  SING Y N 21 
5VY C05 N06  SING N N 22 
5VY C05 N20  DOUB Y N 23 
5VY N06 C07  SING N N 24 
5VY C07 C08  DOUB Y N 25 
5VY C07 C19  SING Y N 26 
5VY C08 C09  SING Y N 27 
5VY N11 C12  SING N N 28 
5VY N14 C16  SING N N 29 
5VY C18 C19  DOUB Y N 30 
5VY N22 C23  SING N N 31 
5VY C23 C36  SING Y N 32 
5VY C25 N26  SING N N 33 
5VY C25 C34  DOUB Y N 34 
5VY N26 S27  SING N N 35 
5VY S27 O32  DOUB N N 36 
5VY S27 O33  DOUB N N 37 
5VY C34 C35  SING Y N 38 
5VY C35 C36  DOUB Y N 39 
5VY C13 H131 SING N N 40 
5VY C13 H132 SING N N 41 
5VY C15 H151 SING N N 42 
5VY C15 H152 SING N N 43 
5VY C15 H153 SING N N 44 
5VY C17 H171 SING N N 45 
5VY C17 H172 SING N N 46 
5VY C24 H241 SING N N 47 
5VY C01 H011 SING N N 48 
5VY C01 H012 SING N N 49 
5VY C01 H013 SING N N 50 
5VY C03 H031 SING N N 51 
5VY N06 H061 SING N N 52 
5VY C08 H081 SING N N 53 
5VY C09 H091 SING N N 54 
5VY C12 H121 SING N N 55 
5VY C12 H122 SING N N 56 
5VY C16 H161 SING N N 57 
5VY C16 H162 SING N N 58 
5VY C18 H181 SING N N 59 
5VY C19 H191 SING N N 60 
5VY N22 H221 SING N N 61 
5VY N26 H261 SING N N 62 
5VY C29 H291 SING N N 63 
5VY C29 H292 SING N N 64 
5VY C29 H293 SING N N 65 
5VY C30 H301 SING N N 66 
5VY C30 H302 SING N N 67 
5VY C30 H303 SING N N 68 
5VY C31 H311 SING N N 69 
5VY C31 H312 SING N N 70 
5VY C31 H313 SING N N 71 
5VY C34 H341 SING N N 72 
5VY C35 H351 SING N N 73 
5VY 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 
5VY InChI            InChI                1.03  "InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-23(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-22(17-21)31-36(34,35)26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)" 
5VY InChIKey         InChI                1.03  ZFVWPEWZIRRFOU-UHFFFAOYSA-N                                                                                                                                                           
5VY SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2"                                                                                                                  
5VY SMILES           CACTVS               3.385 "CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2"                                                                                                                  
5VY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cnc(nc1Nc2cccc(c2)NS(=O)(=O)C(C)(C)C)Nc3ccc(cc3)N4CCN(CC4)C"                                                                                                                      
5VY SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1cnc(nc1Nc2cccc(c2)NS(=O)(=O)C(C)(C)C)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 
5VY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]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 
5VY "Create component" 2015-12-14 RCSB 
5VY "Initial release"  2017-04-05 RCSB 
# 
