data_EX1
# 
_chem_comp.id                                    EX1 
_chem_comp.name                                  "2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H42 N8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-08 
_chem_comp.pdbx_modified_date                    2018-08-24 
_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                        598.738 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EX1 
_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        6CD4 
_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 
EX1 C    C1  C 0 1 N N N 15.739 -4.255  0.179  6.127  0.476  0.822  C    EX1 1  
EX1 C1   C2  C 0 1 N N N 17.215 -4.524  0.453  4.678  0.487  0.329  C1   EX1 2  
EX1 C2   C3  C 0 1 N N N 18.099 -4.062  -0.700 3.807  -0.319 1.298  C2   EX1 3  
EX1 C14  C4  C 0 1 Y N N 16.982 -7.745  -6.031 -0.378 -2.355 -0.115 C14  EX1 4  
EX1 N1   N1  N 0 1 N N N 13.831 -13.030 -7.874 -4.306 2.534  0.095  N1   EX1 5  
EX1 C15  C5  C 0 1 Y N N 17.265 -8.451  -4.867 0.091  -1.554 0.920  C15  EX1 6  
EX1 C16  C6  C 0 1 Y N N 17.722 -7.767  -3.737 1.390  -1.683 1.360  C16  EX1 7  
EX1 C17  C7  C 0 1 Y N N 15.910 -9.484  -7.271 -2.372 -1.027 -0.371 C17  EX1 8  
EX1 C18  C8  C 0 1 Y N N 14.496 -10.847 -8.569 -2.322 1.182  0.286  C18  EX1 9  
EX1 C19  C9  C 0 1 Y N N 14.570 -11.861 -7.630 -3.665 1.304  -0.046 C19  EX1 10 
EX1 C20  C10 C 0 1 Y N N 15.366 -11.582 -6.409 -4.332 0.175  -0.523 C20  EX1 11 
EX1 C21  C11 C 0 1 Y N N 16.110 -13.724 -5.790 -6.570 0.484  0.273  C21  EX1 12 
EX1 C22  C12 C 0 1 Y N N 17.314 -14.112 -5.225 -7.531 -0.449 0.637  C22  EX1 13 
EX1 N2   N2  N 0 1 N N N 15.555 -12.509 -5.396 -5.697 0.208  -0.774 N2   EX1 14 
EX1 O2   O1  O 0 1 N N N 16.849 -5.586  -7.163 0.004  -4.076 -1.724 O2   EX1 15 
EX1 C3   C13 C 0 1 N N N 16.284 -4.380  -2.295 5.797  -1.786 1.829  C3   EX1 16 
EX1 C13  C14 C 0 1 Y N N 17.145 -6.278  -6.022 0.465  -3.294 -0.711 C13  EX1 17 
EX1 C4   C15 C 0 1 N N N 15.347 -4.828  -1.179 6.645  -0.964 0.854  C4   EX1 18 
EX1 C5   C16 C 0 1 N N N 16.339 -4.258  -7.091 0.922  -5.015 -2.288 C5   EX1 19 
EX1 C6   C17 C 0 1 N N N 18.377 -5.688  -2.493 3.631  -2.760 1.237  C6   EX1 20 
EX1 O1   O2  O 0 1 N N N 13.472 -15.193 -7.790 -5.917 3.893  0.605  O1   EX1 21 
EX1 C11  C18 C 0 1 Y N N 17.884 -6.379  -3.737 2.239  -2.621 0.767  C11  EX1 22 
EX1 C12  C19 C 0 1 Y N N 17.603 -5.638  -4.880 1.768  -3.427 -0.274 C12  EX1 23 
EX1 C23  C20 C 0 1 Y N N 17.918 -15.301 -5.608 -8.377 -0.194 1.699  C23  EX1 24 
EX1 C24  C21 C 0 1 Y N N 17.339 -16.115 -6.575 -8.271 0.992  2.406  C24  EX1 25 
EX1 C25  C22 C 0 1 Y N N 16.142 -15.760 -7.183 -7.332 1.936  2.049  C25  EX1 26 
EX1 C26  C23 C 0 1 Y N N 15.503 -14.577 -6.841 -6.479 1.699  0.966  C26  EX1 27 
EX1 C27  C24 C 0 1 N N N 14.210 -14.257 -7.529 -5.536 2.740  0.541  C27  EX1 28 
EX1 C28  C25 C 0 1 N N N 12.556 -12.799 -8.539 -3.538 3.722  -0.286 C28  EX1 29 
EX1 C29  C26 C 0 1 N N N 15.342 -12.163 -3.995 -6.210 -0.045 -2.123 C29  EX1 30 
EX1 C30  C27 C 0 1 N N N 15.271 -4.394  2.554  6.437  2.644  -0.212 C30  EX1 31 
EX1 C31  C28 C 0 1 N N N 14.294 -11.066 -3.859 -5.639 0.994  -3.089 C31  EX1 32 
EX1 C32  C29 C 0 1 N N N 14.980 -13.398 -3.182 -5.792 -1.446 -2.574 C32  EX1 33 
EX1 C33  C30 C 0 1 N N N 14.435 -5.125  3.600  7.282  3.418  -1.226 C33  EX1 34 
EX1 C35  C31 C 0 1 N N N 12.636 -5.314  2.011  9.205  2.063  -0.658 C35  EX1 35 
EX1 C36  C32 C 0 1 N N N 13.489 -4.590  0.976  8.360  1.288  0.356  C36  EX1 36 
EX1 C37  C33 C 0 1 N N N 12.208 -5.619  4.349  9.515  4.231  -1.692 C37  EX1 37 
EX1 N3   N3  N 0 1 Y N N 16.011 -10.406 -6.297 -3.657 -0.957 -0.687 N3   EX1 38 
EX1 N4   N4  N 0 1 Y N N 15.156 -9.704  -8.370 -1.717 0.016  0.114  N4   EX1 39 
EX1 N5   N5  N 0 1 N N N 16.488 -8.272  -7.175 -1.695 -2.225 -0.553 N5   EX1 40 
EX1 N6   N6  N 0 1 N N N 17.626 -4.768  -1.881 4.384  -1.663 1.447  N6   EX1 41 
EX1 N7   N7  N 0 1 N N N 14.907 -4.882  1.218  6.959  1.276  -0.087 N7   EX1 42 
EX1 N8   N8  N 0 1 N N N 13.005 -4.877  3.365  8.683  3.431  -0.783 N8   EX1 43 
EX1 O3   O3  O 0 1 N N N 19.471 -5.993  -2.048 4.098  -3.865 1.435  O3   EX1 44 
EX1 H    H1  H 0 1 N N N 15.568 -3.168  0.172  6.173  0.901  1.825  H    EX1 45 
EX1 H3   H2  H 0 1 N N N 17.358 -5.605  0.601  4.317  1.514  0.284  H3   EX1 46 
EX1 H4   H3  H 0 1 N N N 17.511 -3.987  1.366  4.628  0.040  -0.663 H4   EX1 47 
EX1 H5   H4  H 0 1 N N N 19.151 -4.315  -0.500 3.784  0.178  2.268  H5   EX1 48 
EX1 H6   H5  H 0 1 N N N 18.004 -2.975  -0.842 2.794  -0.396 0.903  H6   EX1 49 
EX1 H21  H6  H 0 1 N N N 17.132 -9.522  -4.836 -0.564 -0.829 1.380  H21  EX1 50 
EX1 H16  H7  H 0 1 N N N 17.956 -8.325  -2.842 1.752  -1.059 2.164  H16  EX1 51 
EX1 H24  H8  H 0 1 N N N 13.904 -10.981 -9.463 -1.778 2.028  0.680  H24  EX1 52 
EX1 H25  H9  H 0 1 N N N 17.785 -13.485 -4.482 -7.617 -1.376 0.090  H25  EX1 53 
EX1 H7   H10 H 0 1 N N N 16.226 -3.289  -2.426 6.098  -2.833 1.783  H7   EX1 54 
EX1 H8   H11 H 0 1 N N N 16.018 -4.878  -3.239 5.936  -1.409 2.843  H8   EX1 55 
EX1 H9   H12 H 0 1 N N N 14.327 -4.496  -1.421 6.577  -1.398 -0.143 H9   EX1 56 
EX1 H10  H13 H 0 1 N N N 15.370 -5.926  -1.118 7.685  -0.969 1.183  H10  EX1 57 
EX1 H51  H14 H 0 1 N N N 16.166 -3.876  -8.108 1.258  -5.705 -1.514 H51  EX1 58 
EX1 H52  H15 H 0 1 N N N 15.391 -4.259  -6.533 0.428  -5.573 -3.083 H52  EX1 59 
EX1 H53  H16 H 0 1 N N N 17.067 -3.613  -6.576 1.781  -4.483 -2.697 H53  EX1 60 
EX1 H20  H17 H 0 1 N N N 17.741 -4.567  -4.878 2.422  -4.153 -0.734 H20  EX1 61 
EX1 H26  H18 H 0 1 N N N 18.850 -15.598 -5.149 -9.125 -0.921 1.977  H26  EX1 62 
EX1 H27  H19 H 0 1 N N N 17.827 -17.036 -6.857 -8.928 1.179  3.243  H27  EX1 63 
EX1 H28  H20 H 0 1 N N N 15.705 -16.409 -7.927 -7.255 2.858  2.605  H28  EX1 64 
EX1 H31  H21 H 0 1 N N N 12.043 -13.760 -8.692 -3.704 3.940  -1.341 H31  EX1 65 
EX1 H30  H22 H 0 1 N N N 11.930 -12.145 -7.915 -3.860 4.572  0.316  H30  EX1 66 
EX1 H29  H23 H 0 1 N N N 12.732 -12.318 -9.512 -2.477 3.539  -0.116 H29  EX1 67 
EX1 H32  H24 H 0 1 N N N 16.286 -11.768 -3.591 -7.298 0.025  -2.116 H32  EX1 68 
EX1 H301 H25 H 0 0 N N N 16.339 -4.585  2.737  6.484  3.141  0.757  H301 EX1 69 
EX1 H302 H26 H 0 0 N N N 15.076 -3.313  2.617  5.402  2.609  -0.553 H302 EX1 70 
EX1 H312 H27 H 0 0 N N N 14.152 -10.824 -2.795 -4.551 0.924  -3.095 H312 EX1 71 
EX1 H313 H28 H 0 0 N N N 14.631 -10.168 -4.398 -6.021 0.806  -4.092 H313 EX1 72 
EX1 H311 H29 H 0 0 N N N 13.342 -11.414 -4.286 -5.937 1.992  -2.768 H311 EX1 73 
EX1 H321 H30 H 0 0 N N N 14.824 -13.113 -2.131 -6.200 -2.186 -1.885 H321 EX1 74 
EX1 H322 H31 H 0 0 N N N 14.057 -13.842 -3.582 -6.174 -1.634 -3.577 H322 EX1 75 
EX1 H323 H32 H 0 0 N N N 15.797 -14.131 -3.246 -4.704 -1.515 -2.580 H323 EX1 76 
EX1 H331 H33 H 0 0 N N N 14.633 -6.205  3.534  7.213  2.937  -2.201 H331 EX1 77 
EX1 H33  H34 H 0 1 N N N 14.708 -4.763  4.602  6.915  4.442  -1.299 H33  EX1 78 
EX1 H35  H35 H 0 1 N N N 11.575 -5.086  1.832  10.240 2.098  -0.317 H35  EX1 79 
EX1 H351 H36 H 0 0 N N N 12.798 -6.398  1.922  9.158  1.566  -1.627 H351 EX1 80 
EX1 H361 H37 H 0 0 N N N 13.319 -3.506  1.055  8.727  0.264  0.428  H361 EX1 81 
EX1 H36  H38 H 0 1 N N N 13.211 -4.932  -0.032 8.429  1.770  1.331  H36  EX1 82 
EX1 H37  H39 H 0 1 N N N 12.482 -5.294  5.364  9.523  3.768  -2.679 H37  EX1 83 
EX1 H372 H40 H 0 0 N N N 11.139 -5.423  4.178  9.107  5.238  -1.767 H372 EX1 84 
EX1 H371 H41 H 0 0 N N N 12.405 -6.696  4.243  10.533 4.279  -1.305 H371 EX1 85 
EX1 H23  H42 H 0 1 N N N 16.557 -7.723  -8.008 -2.138 -2.971 -0.986 H23  EX1 86 
# 
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 
EX1 C18 N4   DOUB Y N 1  
EX1 C18 C19  SING Y N 2  
EX1 C28 N1   SING N N 3  
EX1 N4  C17  SING Y N 4  
EX1 N1  C19  SING N N 5  
EX1 N1  C27  SING N N 6  
EX1 O1  C27  DOUB N N 7  
EX1 C19 C20  DOUB Y N 8  
EX1 C27 C26  SING N N 9  
EX1 C17 N5   SING N N 10 
EX1 C17 N3   DOUB Y N 11 
EX1 C25 C26  DOUB Y N 12 
EX1 C25 C24  SING Y N 13 
EX1 N5  C14  SING N N 14 
EX1 O2  C5   SING N N 15 
EX1 O2  C13  SING N N 16 
EX1 C26 C21  SING Y N 17 
EX1 C24 C23  DOUB Y N 18 
EX1 C20 N3   SING Y N 19 
EX1 C20 N2   SING N N 20 
EX1 C14 C13  DOUB Y N 21 
EX1 C14 C15  SING Y N 22 
EX1 C13 C12  SING Y N 23 
EX1 C21 N2   SING N N 24 
EX1 C21 C22  DOUB Y N 25 
EX1 C23 C22  SING Y N 26 
EX1 N2  C29  SING N N 27 
EX1 C12 C11  DOUB Y N 28 
EX1 C15 C16  DOUB Y N 29 
EX1 C29 C31  SING N N 30 
EX1 C29 C32  SING N N 31 
EX1 C16 C11  SING Y N 32 
EX1 C11 C6   SING N N 33 
EX1 C6  O3   DOUB N N 34 
EX1 C6  N6   SING N N 35 
EX1 C3  N6   SING N N 36 
EX1 C3  C4   SING N N 37 
EX1 N6  C2   SING N N 38 
EX1 C4  C    SING N N 39 
EX1 C2  C1   SING N N 40 
EX1 C   C1   SING N N 41 
EX1 C   N7   SING N N 42 
EX1 C36 N7   SING N N 43 
EX1 C36 C35  SING N N 44 
EX1 N7  C30  SING N N 45 
EX1 C35 N8   SING N N 46 
EX1 C30 C33  SING N N 47 
EX1 N8  C33  SING N N 48 
EX1 N8  C37  SING N N 49 
EX1 C   H    SING N N 50 
EX1 C1  H3   SING N N 51 
EX1 C1  H4   SING N N 52 
EX1 C2  H5   SING N N 53 
EX1 C2  H6   SING N N 54 
EX1 C15 H21  SING N N 55 
EX1 C16 H16  SING N N 56 
EX1 C18 H24  SING N N 57 
EX1 C22 H25  SING N N 58 
EX1 C3  H7   SING N N 59 
EX1 C3  H8   SING N N 60 
EX1 C4  H9   SING N N 61 
EX1 C4  H10  SING N N 62 
EX1 C5  H51  SING N N 63 
EX1 C5  H52  SING N N 64 
EX1 C5  H53  SING N N 65 
EX1 C12 H20  SING N N 66 
EX1 C23 H26  SING N N 67 
EX1 C24 H27  SING N N 68 
EX1 C25 H28  SING N N 69 
EX1 C28 H31  SING N N 70 
EX1 C28 H30  SING N N 71 
EX1 C28 H29  SING N N 72 
EX1 C29 H32  SING N N 73 
EX1 C30 H301 SING N N 74 
EX1 C30 H302 SING N N 75 
EX1 C31 H312 SING N N 76 
EX1 C31 H313 SING N N 77 
EX1 C31 H311 SING N N 78 
EX1 C32 H321 SING N N 79 
EX1 C32 H322 SING N N 80 
EX1 C32 H323 SING N N 81 
EX1 C33 H331 SING N N 82 
EX1 C33 H33  SING N N 83 
EX1 C35 H35  SING N N 84 
EX1 C35 H351 SING N N 85 
EX1 C36 H361 SING N N 86 
EX1 C36 H36  SING N N 87 
EX1 C37 H37  SING N N 88 
EX1 C37 H372 SING N N 89 
EX1 C37 H371 SING N N 90 
EX1 N5  H23  SING N N 91 
# 
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 
EX1 SMILES           ACDLabs              12.01 "C1(CCN(CC1)C(=O)c2ccc(c(OC)c2)Nc5nc3c(N(C(=O)c4c(N3C(C)C)cccc4)C)cn5)N6CCN(CC6)C" 
EX1 InChI            InChI                1.03  
"InChI=1S/C33H42N8O3/c1-22(2)41-27-9-7-6-8-25(27)32(43)38(4)28-21-34-33(36-30(28)41)35-26-11-10-23(20-29(26)44-5)31(42)40-14-12-24(13-15-40)39-18-16-37(3)17-19-39/h6-11,20-22,24H,12-19H2,1-5H3,(H,34,35,36)" 
EX1 InChIKey         InChI                1.03  MARFRTLFUBVKOT-UHFFFAOYSA-N 
EX1 SMILES_CANONICAL CACTVS               3.385 "COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C(C)C)c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6" 
EX1 SMILES           CACTVS               3.385 "COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C(C)C)c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6" 
EX1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C" 
EX1 SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)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 
EX1 "SYSTEMATIC NAME" ACDLabs              12.01 "2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one" 
EX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-11-propan-2-yl-pyrimido[4,5-b][1,4]benzodiazepin-6-one"                 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EX1 "Create component" 2018-02-08 RCSB 
EX1 "Initial release"  2018-08-29 RCSB 
# 
