data_E5J
# 
_chem_comp.id                                    E5J 
_chem_comp.name                                  "5-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H34 Cl N6 O2 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-12-04 
_chem_comp.pdbx_modified_date                    2017-12-08 
_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                        529.014 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E5J 
_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        6BRC 
_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 
E5J C4  C1  C  0 1 N N N 7.835  31.480 -8.791  -5.877  1.257  0.046  C4  E5J 1  
E5J C14 C2  C  0 1 Y N N 0.336  26.466 -9.244  6.071   -0.973 -0.302 C14 E5J 2  
E5J C5  C3  C  0 1 N N N 7.248  29.774 -6.971  -6.287  -1.113 -0.252 C5  E5J 3  
E5J C6  C4  C  0 1 Y N N 5.453  31.143 -8.070  -4.141  -0.319 0.342  C6  E5J 4  
E5J C11 C5  C  0 1 Y N N 3.836  32.922 -8.402  -2.235  -1.764 0.557  C11 E5J 5  
E5J C7  C6  C  0 1 N N N 10.967 28.211 -8.855  -10.072 2.020  -0.466 C7  E5J 6  
E5J C8  C7  C  0 1 N N N 11.966 30.299 -8.158  -10.462 -0.361 -0.676 C8  E5J 7  
E5J C9  C8  C  0 1 Y N N 5.153  32.488 -8.345  -3.596  -1.547 0.693  C9  E5J 8  
E5J C10 C9  C  0 1 Y N N 4.400  30.238 -7.835  -3.323  0.688  -0.152 C10 E5J 9  
E5J C12 C10 C  0 1 Y N N 3.090  30.657 -7.898  -1.964  0.473  -0.288 C12 E5J 10 
E5J C13 C11 C  0 1 Y N N 2.805  31.995 -8.190  -1.416  -0.750 0.066  C13 E5J 11 
E5J N1  N1  N  0 1 N N N 6.773  30.756 -7.994  -5.516  -0.099 0.479  N1  E5J 12 
E5J N2  N2  N  0 1 N N N 10.891 29.334 -7.918  -9.625  0.679  -0.064 N2  E5J 13 
E5J C3  C12 C  0 1 N N N 8.457  28.987 -7.401  -7.778  -0.929 0.039  C3  E5J 14 
E5J N3  N3  N  0 1 N N N 1.503  32.532 -8.262  -0.036  -0.967 -0.072 N3  E5J 15 
E5J CL1 CL1 CL 0 0 N N N -3.398 29.899 -9.669  3.616   3.543  0.013  CL1 E5J 16 
E5J P1  P1  P  0 1 N N N -1.223 25.750 -8.741  7.124   0.261  0.512  P1  E5J 17 
E5J O1  O1  O  0 1 N N N 3.455  34.198 -8.693  -1.700  -2.966 0.900  O1  E5J 18 
E5J O2  O2  O  0 1 N N N -1.267 24.308 -9.133  6.358   0.931  1.586  O2  E5J 19 
E5J N4  N4  N  0 1 N N N -0.592 28.696 -9.609  4.332   0.682  -0.557 N4  E5J 20 
E5J N5  N5  N  0 1 Y N N 0.434  30.670 -8.948  2.123   -0.104 -0.305 N5  E5J 21 
E5J N6  N6  N  0 1 Y N N -0.794 32.677 -8.538  0.372   1.316  0.215  N6  E5J 22 
E5J C1  C13 C  0 1 N N N 9.553  29.947 -7.823  -8.208  0.476  -0.394 C1  E5J 23 
E5J C2  C14 C  0 1 N N N 9.075  30.664 -9.075  -7.357  1.512  0.346  C2  E5J 24 
E5J C15 C15 C  0 1 Y N N 0.348  31.957 -8.596  0.839   0.106  -0.053 C15 E5J 25 
E5J C16 C16 C  0 1 Y N N 0.529  27.816 -9.585  4.801   -0.622 -0.741 C16 E5J 26 
E5J C17 C17 C  0 1 N N N 4.456  35.209 -8.834  -2.600  -3.960 1.395  C17 E5J 27 
E5J C18 C18 C  0 1 N N N -1.132 25.818 -6.953  8.584   -0.563 1.228  C18 E5J 28 
E5J C19 C19 C  0 1 N N N -2.756 26.442 -9.342  7.665   1.499  -0.712 C19 E5J 29 
E5J C20 C20 C  0 1 Y N N 1.421  25.572 -9.253  6.535   -2.260 -0.490 C20 E5J 30 
E5J C21 C21 C  0 1 Y N N -0.698 30.025 -9.246  2.989   0.905  -0.294 C21 E5J 31 
E5J C22 C22 C  0 1 Y N N 1.819  28.215 -9.959  3.999   -1.570 -1.363 C22 E5J 32 
E5J C23 C23 C  0 1 Y N N 2.691  26.012 -9.593  5.733   -3.201 -1.110 C23 E5J 33 
E5J C24 C24 C  0 1 Y N N 2.883  27.333 -9.956  4.465   -2.857 -1.543 C24 E5J 34 
E5J C25 C25 C  0 1 Y N N -1.916 30.706 -9.245  2.525   2.193  -0.014 C25 E5J 35 
E5J C26 C26 C  0 1 Y N N -1.918 32.039 -8.889  1.178   2.367  0.243  C26 E5J 36 
E5J H1  H1  H  0 1 N N N 8.135  32.376 -8.228  -5.268  1.984  0.583  H1  E5J 37 
E5J H2  H2  H  0 1 N N N 7.395  31.782 -9.753  -5.702  1.355  -1.025 H2  E5J 38 
E5J H3  H3  H  0 1 N N N 7.501  30.324 -6.053  -6.109  -1.003 -1.321 H3  E5J 39 
E5J H4  H4  H  0 1 N N N 6.431  29.068 -6.762  -5.975  -2.107 0.069  H4  E5J 40 
E5J H5  H5  H  0 1 N N N 10.148 27.505 -8.650  -11.103 2.169  -0.148 H5  E5J 41 
E5J H6  H6  H  0 1 N N N 10.878 28.586 -9.885  -9.435  2.770  0.001  H6  E5J 42 
E5J H7  H7  H  0 1 N N N 11.932 27.698 -8.734  -10.009 2.114  -1.550 H7  E5J 43 
E5J H8  H8  H  0 1 N N N 11.882 31.128 -7.440  -10.347 -0.328 -1.760 H8  E5J 44 
E5J H9  H9  H  0 1 N N N 12.939 29.802 -8.032  -10.154 -1.339 -0.307 H9  E5J 45 
E5J H10 H10 H  0 1 N N N 11.885 30.691 -9.183  -11.506 -0.186 -0.416 H10 E5J 46 
E5J H11 H11 H  0 1 N N N 5.955  33.191 -8.514  -4.233  -2.332 1.073  H11 E5J 47 
E5J H12 H12 H  0 1 N N N 4.622  29.207 -7.603  -3.748  1.641  -0.429 H12 E5J 48 
E5J H13 H13 H  0 1 N N N 2.287  29.956 -7.723  -1.329  1.258  -0.672 H13 E5J 49 
E5J H15 H15 H  0 1 N N N 8.191  28.337 -8.248  -8.351  -1.671 -0.516 H15 E5J 50 
E5J H16 H16 H  0 1 N N N 8.811  28.370 -6.562  -7.959  -1.052 1.107  H16 E5J 51 
E5J H17 H17 H  0 1 N N N 1.435  33.501 -8.024  0.304   -1.869 -0.182 H17 E5J 52 
E5J H18 H18 H  0 1 N N N -1.440 28.284 -9.943  4.946   1.431  -0.614 H18 E5J 53 
E5J H19 H19 H  0 1 N N N 9.611  30.712 -7.035  -8.064  0.586  -1.469 H19 E5J 54 
E5J H20 H20 H  0 1 N N N 8.845  29.919 -9.851  -7.531  1.427  1.418  H20 E5J 55 
E5J H21 H21 H  0 1 N N N 9.872  31.333 -9.433  -7.628  2.513  0.010  H21 E5J 56 
E5J H22 H22 H  0 1 N N N 3.976  36.171 -9.067  -2.045  -4.867 1.631  H22 E5J 57 
E5J H23 H23 H  0 1 N N N 5.021  35.299 -7.894  -3.090  -3.589 2.295  H23 E5J 58 
E5J H24 H24 H  0 1 N N N 5.142  34.935 -9.649  -3.351  -4.180 0.637  H24 E5J 59 
E5J H25 H25 H  0 1 N N N -0.178 25.385 -6.617  9.147   -1.057 0.437  H25 E5J 60 
E5J H26 H26 H  0 1 N N N -1.196 26.865 -6.622  9.216   0.178  1.717  H26 E5J 61 
E5J H27 H27 H  0 1 N N N -1.966 25.246 -6.521  8.260   -1.304 1.960  H27 E5J 62 
E5J H28 H28 H  0 1 N N N -3.602 25.874 -8.928  6.792   1.992  -1.140 H28 E5J 63 
E5J H29 H29 H  0 1 N N N -2.832 27.493 -9.028  8.297   2.240  -0.223 H29 E5J 64 
E5J H30 H30 H  0 1 N N N -2.778 26.385 -10.440 8.229   1.006  -1.504 H30 E5J 65 
E5J H31 H31 H  0 1 N N N 1.264  24.535 -8.993  7.524   -2.533 -0.153 H31 E5J 66 
E5J H32 H32 H  0 1 N N N 1.986  29.239 -10.258 3.009   -1.302 -1.701 H32 E5J 67 
E5J H33 H33 H  0 1 N N N 3.526  25.327 -9.575  6.097   -4.207 -1.255 H33 E5J 68 
E5J H34 H34 H  0 1 N N N 3.867  27.676 -10.238 3.842   -3.595 -2.026 H34 E5J 69 
E5J H35 H35 H  0 1 N N N -2.851 32.583 -8.894  0.787   3.349  0.462  H35 E5J 70 
# 
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 
E5J C22 C24 DOUB Y N 1  
E5J C22 C16 SING Y N 2  
E5J C24 C23 SING Y N 3  
E5J CL1 C25 SING N N 4  
E5J N4  C16 SING N N 5  
E5J N4  C21 SING N N 6  
E5J C23 C20 DOUB Y N 7  
E5J C16 C14 DOUB Y N 8  
E5J C19 P1  SING N N 9  
E5J C20 C14 SING Y N 10 
E5J C21 C25 DOUB Y N 11 
E5J C21 N5  SING Y N 12 
E5J C25 C26 SING Y N 13 
E5J C14 P1  SING N N 14 
E5J O2  P1  DOUB N N 15 
E5J C2  C4  SING N N 16 
E5J C2  C1  SING N N 17 
E5J N5  C15 DOUB Y N 18 
E5J C26 N6  DOUB Y N 19 
E5J C7  N2  SING N N 20 
E5J C17 O1  SING N N 21 
E5J C4  N1  SING N N 22 
E5J P1  C18 SING N N 23 
E5J O1  C11 SING N N 24 
E5J C15 N6  SING Y N 25 
E5J C15 N3  SING N N 26 
E5J C11 C9  DOUB Y N 27 
E5J C11 C13 SING Y N 28 
E5J C9  C6  SING Y N 29 
E5J N3  C13 SING N N 30 
E5J C13 C12 DOUB Y N 31 
E5J C8  N2  SING N N 32 
E5J C6  N1  SING N N 33 
E5J C6  C10 DOUB Y N 34 
E5J N1  C5  SING N N 35 
E5J N2  C1  SING N N 36 
E5J C12 C10 SING Y N 37 
E5J C1  C3  SING N N 38 
E5J C3  C5  SING N N 39 
E5J C4  H1  SING N N 40 
E5J C4  H2  SING N N 41 
E5J C5  H3  SING N N 42 
E5J C5  H4  SING N N 43 
E5J C7  H5  SING N N 44 
E5J C7  H6  SING N N 45 
E5J C7  H7  SING N N 46 
E5J C8  H8  SING N N 47 
E5J C8  H9  SING N N 48 
E5J C8  H10 SING N N 49 
E5J C9  H11 SING N N 50 
E5J C10 H12 SING N N 51 
E5J C12 H13 SING N N 52 
E5J C3  H15 SING N N 53 
E5J C3  H16 SING N N 54 
E5J N3  H17 SING N N 55 
E5J N4  H18 SING N N 56 
E5J C1  H19 SING N N 57 
E5J C2  H20 SING N N 58 
E5J C2  H21 SING N N 59 
E5J C17 H22 SING N N 60 
E5J C17 H23 SING N N 61 
E5J C17 H24 SING N N 62 
E5J C18 H25 SING N N 63 
E5J C18 H26 SING N N 64 
E5J C18 H27 SING N N 65 
E5J C19 H28 SING N N 66 
E5J C19 H29 SING N N 67 
E5J C19 H30 SING N N 68 
E5J C20 H31 SING N N 69 
E5J C22 H32 SING N N 70 
E5J C23 H33 SING N N 71 
E5J C24 H34 SING N N 72 
E5J C26 H35 SING N N 73 
# 
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 
E5J SMILES           ACDLabs              12.01 "C1N(CCC(N(C)C)C1)c2ccc(c(c2)OC)Nc4nc(Nc3c(P(C)(=O)C)cccc3)c(Cl)cn4"                                                                                                                 
E5J InChI            InChI                1.03  "InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)" 
E5J InChIKey         InChI                1.03  OVDSPTSBIQCAIN-UHFFFAOYSA-N                                                                                                                                                          
E5J SMILES_CANONICAL CACTVS               3.385 "COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[P](C)(C)=O)n2)N4CCC(CC4)N(C)C"                                                                                                                     
E5J SMILES           CACTVS               3.385 "COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[P](C)(C)=O)n2)N4CCC(CC4)N(C)C"                                                                                                                     
E5J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)C1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Nc4ccccc4P(=O)(C)C)Cl"                                                                                                                     
E5J SMILES           "OpenEye OEToolkits" 2.0.6 "CN(C)C1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Nc4ccccc4P(=O)(C)C)Cl"                                                                                                                     
# 
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 
E5J "SYSTEMATIC NAME" ACDLabs              12.01 "5-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine"     
E5J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E5J "Create component" 2017-12-04 RCSB 
E5J "Initial release"  2017-12-13 RCSB 
# 
