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 #