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 #