data_JNI
# 
_chem_comp.id                                    JNI 
_chem_comp.name                                  "~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H30 N8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-01-12 
_chem_comp.pdbx_modified_date                    2017-03-24 
_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                        514.624 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JNI 
_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        5MU8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
JNI C2  C1  C 0 1 Y N N 66.736 -6.235  106.474 5.009  2.204  -1.742 C2  JNI 1  
JNI C4  C2  C 0 1 Y N N 67.232 -7.965  107.939 5.467  2.593  0.484  C4  JNI 2  
JNI C5  C3  C 0 1 Y N N 65.906 -8.364  107.920 4.593  1.583  0.835  C5  JNI 3  
JNI C6  C4  C 0 1 Y N N 65.020 -7.625  107.133 3.923  0.899  -0.182 C6  JNI 4  
JNI C11 C5  C 0 1 Y N N 64.886 -10.488 104.963 2.998  -3.284 -0.422 C11 JNI 5  
JNI C12 C6  C 0 1 Y N N 65.414 -10.699 103.694 3.734  -4.432 -0.642 C12 JNI 6  
JNI C15 C7  C 0 1 Y N N 63.427 -8.800  104.065 4.205  -2.175 -2.168 C15 JNI 7  
JNI C16 C8  C 0 1 Y N N 62.692 -7.081  107.450 2.729  -0.405 1.455  C16 JNI 8  
JNI C17 C9  C 0 1 Y N N 62.110 -6.289  106.463 3.575  -1.205 2.211  C17 JNI 9  
JNI C18 C10 C 0 1 Y N N 61.096 -5.410  106.793 3.271  -1.479 3.530  C18 JNI 10 
JNI C19 C11 C 0 1 Y N N 60.642 -5.302  108.104 2.124  -0.960 4.106  C19 JNI 11 
JNI C21 C12 C 0 1 Y N N 62.231 -6.976  108.785 1.569  0.122  2.036  C21 JNI 12 
JNI C23 C13 C 0 1 Y N N 62.767 -9.160  109.905 1.147  2.128  0.617  C23 JNI 13 
JNI C24 C14 C 0 1 Y N N 63.292 -9.855  110.979 0.300  2.926  -0.127 C24 JNI 14 
JNI C27 C15 C 0 1 Y N N 63.341 -7.080  110.984 -0.683 0.635  1.104  C27 JNI 15 
JNI C31 C16 C 0 1 Y N N 65.253 -5.662  115.375 -5.553 0.440  -0.050 C31 JNI 16 
JNI C33 C17 C 0 1 Y N N 63.575 -6.849  114.302 -3.481 -0.060 0.820  C33 JNI 17 
JNI C35 C18 C 0 1 N N N 66.947 -4.220  116.405 -7.194 -1.142 0.528  C35 JNI 18 
JNI C36 C19 C 0 1 N N N 67.233 -3.293  117.597 -8.693 -1.435 0.419  C36 JNI 19 
JNI C38 C20 C 0 1 N N N 66.267 -5.155  118.926 -8.761 -0.291 -1.713 C38 JNI 20 
JNI C39 C21 C 0 1 N N N 65.300 -5.568  117.812 -7.263 0.002  -1.604 C39 JNI 21 
JNI N1  N1  N 0 1 N N N 67.151 -5.146  105.740 5.227  2.530  -3.069 N1  JNI 22 
JNI N3  N2  N 0 1 Y N N 67.610 -6.909  107.215 5.651  2.876  -0.797 N3  JNI 23 
JNI N7  N3  N 0 1 Y N N 65.461 -6.589  106.423 4.159  1.232  -1.447 N7  JNI 24 
JNI N8  N4  N 0 1 N N N 63.693 -7.974  107.055 3.037  -0.123 0.123  N8  JNI 25 
JNI C9  C22 C 0 1 N N N 63.318 -9.300  106.529 2.423  -0.906 -0.952 C9  JNI 26 
JNI C10 C23 C 0 1 Y N N 63.890 -9.535  105.152 3.231  -2.156 -1.187 C10 JNI 27 
JNI C13 C24 C 0 1 Y N N 64.949 -9.964  102.609 4.705  -4.453 -1.626 C13 JNI 28 
JNI C14 C25 C 0 1 Y N N 63.954 -9.014  102.797 4.938  -3.326 -2.391 C14 JNI 29 
JNI C20 C26 C 0 1 Y N N 61.203 -6.078  109.099 1.275  -0.162 3.367  C20 JNI 30 
JNI C22 C27 C 0 1 Y N N 62.792 -7.765  109.901 0.659  0.978  1.237  C22 JNI 31 
JNI C25 C28 C 0 1 Y N N 63.840 -9.180  112.051 -1.034 2.594  -0.257 C25 JNI 32 
JNI C26 C29 C 0 1 Y N N 63.877 -7.790  112.052 -1.533 1.449  0.362  C26 JNI 33 
JNI C28 C30 C 0 1 Y N N 64.417 -7.044  113.199 -2.966 1.089  0.215  C28 JNI 34 
JNI C29 C31 C 0 1 Y N N 65.700 -6.496  113.236 -3.834 1.895  -0.526 C29 JNI 35 
JNI N30 N5  N 0 1 Y N N 66.075 -5.834  114.329 -5.102 1.541  -0.633 N30 JNI 36 
JNI N32 N6  N 0 1 Y N N 64.018 -6.166  115.345 -4.762 -0.346 0.665  N32 JNI 37 
JNI N34 N7  N 0 1 N N N 65.651 -4.944  116.510 -6.888 0.105  -0.187 N34 JNI 38 
JNI N37 N8  N 0 1 N N N 66.519 -3.711  118.819 -9.067 -1.538 -0.999 N37 JNI 39 
JNI H1  H1  H 0 1 N N N 67.954 -8.504  108.535 5.995  3.147  1.246  H1  JNI 40 
JNI H2  H2  H 0 1 N N N 65.569 -9.215  108.493 4.426  1.332  1.872  H2  JNI 41 
JNI H3  H3  H 0 1 N N N 65.249 -11.064 105.802 2.237  -3.268 0.344  H3  JNI 42 
JNI H4  H4  H 0 1 N N N 66.189 -11.437 103.550 3.552  -5.313 -0.044 H4  JNI 43 
JNI H5  H5  H 0 1 N N N 62.654 -8.059  104.207 4.387  -1.295 -2.766 H5  JNI 44 
JNI H6  H6  H 0 1 N N N 62.451 -6.362  105.441 4.470  -1.614 1.767  H6  JNI 45 
JNI H7  H7  H 0 1 N N N 60.650 -4.798  106.023 3.931  -2.102 4.115  H7  JNI 46 
JNI H8  H8  H 0 1 N N N 59.849 -4.609  108.344 1.894  -1.179 5.138  H8  JNI 47 
JNI H9  H9  H 0 1 N N N 62.338 -9.696  109.071 2.189  2.392  0.715  H9  JNI 48 
JNI H10 H10 H 0 1 N N N 63.273 -10.935 110.979 0.683  3.813  -0.610 H10 JNI 49 
JNI H11 H11 H 0 1 N N N 63.350 -6.000  110.993 -1.066 -0.253 1.586  H11 JNI 50 
JNI H12 H12 H 0 1 N N N 62.573 -7.253  114.301 -2.842 -0.706 1.403  H12 JNI 51 
JNI H13 H13 H 0 1 N N N 67.756 -4.963  116.340 -6.920 -1.037 1.577  H13 JNI 52 
JNI H14 H14 H 0 1 N N N 66.933 -3.613  115.488 -6.630 -1.963 0.084  H14 JNI 53 
JNI H15 H15 H 0 1 N N N 68.314 -3.301  117.799 -8.917 -2.375 0.923  H15 JNI 54 
JNI H16 H16 H 0 1 N N N 66.917 -2.273  117.335 -9.256 -0.627 0.886  H16 JNI 55 
JNI H17 H17 H 0 1 N N N 65.821 -5.381  119.906 -9.325 0.530  -1.270 H17 JNI 56 
JNI H18 H18 H 0 1 N N N 67.213 -5.705  118.818 -9.036 -0.396 -2.763 H18 JNI 57 
JNI H19 H19 H 0 1 N N N 64.283 -5.257  118.092 -6.700 -0.805 -2.071 H19 JNI 58 
JNI H20 H20 H 0 1 N N N 65.332 -6.662  117.702 -7.038 0.942  -2.109 H20 JNI 59 
JNI H21 H21 H 0 1 N N N 66.372 -4.761  105.245 5.844  3.242  -3.298 H21 JNI 60 
JNI H22 H22 H 0 1 N N N 67.530 -4.455  106.355 4.764  2.045  -3.770 H22 JNI 61 
JNI H23 H23 H 0 1 N N N 62.221 -9.365  106.476 1.406  -1.178 -0.669 H23 JNI 62 
JNI H24 H24 H 0 1 N N N 63.699 -10.075 107.211 2.399  -0.312 -1.866 H24 JNI 63 
JNI H25 H25 H 0 1 N N N 65.360 -10.131 101.624 5.278  -5.352 -1.801 H25 JNI 64 
JNI H26 H26 H 0 1 N N N 63.589 -8.441  101.957 5.696  -3.342 -3.160 H26 JNI 65 
JNI H27 H27 H 0 1 N N N 60.850 -5.993  110.116 0.381  0.241  3.820  H27 JNI 66 
JNI H28 H28 H 0 1 N N N 64.240 -9.731  112.889 -1.691 3.221  -0.840 H28 JNI 67 
JNI H29 H29 H 0 1 N N N 66.373 -6.606  112.398 -3.473 2.794  -1.003 H29 JNI 68 
JNI H30 H30 H 0 1 N N N 67.065 -3.432  119.609 -8.613 -2.326 -1.436 H30 JNI 69 
# 
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 
JNI C13 C14 DOUB Y N 1  
JNI C13 C12 SING Y N 2  
JNI C14 C15 SING Y N 3  
JNI C12 C11 DOUB Y N 4  
JNI C15 C10 DOUB Y N 5  
JNI C11 C10 SING Y N 6  
JNI C10 C9  SING N N 7  
JNI N1  C2  SING N N 8  
JNI N7  C2  DOUB Y N 9  
JNI N7  C6  SING Y N 10 
JNI C17 C18 DOUB Y N 11 
JNI C17 C16 SING Y N 12 
JNI C2  N3  SING Y N 13 
JNI C9  N8  SING N N 14 
JNI C18 C19 SING Y N 15 
JNI N8  C6  SING N N 16 
JNI N8  C16 SING N N 17 
JNI C6  C5  DOUB Y N 18 
JNI N3  C4  DOUB Y N 19 
JNI C16 C21 DOUB Y N 20 
JNI C5  C4  SING Y N 21 
JNI C19 C20 DOUB Y N 22 
JNI C21 C20 SING Y N 23 
JNI C21 C22 SING N N 24 
JNI C22 C23 DOUB Y N 25 
JNI C22 C27 SING Y N 26 
JNI C23 C24 SING Y N 27 
JNI C24 C25 DOUB Y N 28 
JNI C27 C26 DOUB Y N 29 
JNI C25 C26 SING Y N 30 
JNI C26 C28 SING N N 31 
JNI C28 C29 DOUB Y N 32 
JNI C28 C33 SING Y N 33 
JNI C29 N30 SING Y N 34 
JNI C33 N32 DOUB Y N 35 
JNI N30 C31 DOUB Y N 36 
JNI N32 C31 SING Y N 37 
JNI C31 N34 SING N N 38 
JNI C35 N34 SING N N 39 
JNI C35 C36 SING N N 40 
JNI N34 C39 SING N N 41 
JNI C36 N37 SING N N 42 
JNI C39 C38 SING N N 43 
JNI N37 C38 SING N N 44 
JNI C4  H1  SING N N 45 
JNI C5  H2  SING N N 46 
JNI C11 H3  SING N N 47 
JNI C12 H4  SING N N 48 
JNI C15 H5  SING N N 49 
JNI C17 H6  SING N N 50 
JNI C18 H7  SING N N 51 
JNI C19 H8  SING N N 52 
JNI C23 H9  SING N N 53 
JNI C24 H10 SING N N 54 
JNI C27 H11 SING N N 55 
JNI C33 H12 SING N N 56 
JNI C35 H13 SING N N 57 
JNI C35 H14 SING N N 58 
JNI C36 H15 SING N N 59 
JNI C36 H16 SING N N 60 
JNI C38 H17 SING N N 61 
JNI C38 H18 SING N N 62 
JNI C39 H19 SING N N 63 
JNI C39 H20 SING N N 64 
JNI N1  H21 SING N N 65 
JNI N1  H22 SING N N 66 
JNI C9  H23 SING N N 67 
JNI C9  H24 SING N N 68 
JNI C13 H25 SING N N 69 
JNI C14 H26 SING N N 70 
JNI C20 H27 SING N N 71 
JNI C25 H28 SING N N 72 
JNI C29 H29 SING N N 73 
JNI N37 H30 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 
JNI InChI            InChI                1.03  "InChI=1S/C31H30N8/c32-30-34-14-13-29(37-30)39(22-23-7-2-1-3-8-23)28-12-5-4-11-27(28)25-10-6-9-24(19-25)26-20-35-31(36-21-26)38-17-15-33-16-18-38/h1-14,19-21,33H,15-18,22H2,(H2,32,34,37)" 
JNI InChIKey         InChI                1.03  FRBABIFCTILEGV-UHFFFAOYSA-N                                                                                                                                                                 
JNI SMILES_CANONICAL CACTVS               3.385 "Nc1nccc(n1)N(Cc2ccccc2)c3ccccc3c4cccc(c4)c5cnc(nc5)N6CCNCC6"                                                                                                                               
JNI SMILES           CACTVS               3.385 "Nc1nccc(n1)N(Cc2ccccc2)c3ccccc3c4cccc(c4)c5cnc(nc5)N6CCNCC6"                                                                                                                               
JNI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN(c2ccccc2c3cccc(c3)c4cnc(nc4)N5CCNCC5)c6ccnc(n6)N"                                                                                                                             
JNI SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN(c2ccccc2c3cccc(c3)c4cnc(nc4)N5CCNCC5)c6ccnc(n6)N"                                                                                                                             
# 
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 
JNI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]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 
JNI "Create component" 2017-01-12 EBI  
JNI "Initial release"  2017-03-29 RCSB 
# 
