data_ERK # _chem_comp.id ERK _chem_comp.name "2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 Cl N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-11 _chem_comp.pdbx_modified_date 2018-05-25 _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 505.996 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ERK _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 6G9J _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 ERK C1 C1 C 0 1 N N N -0.964 6.872 48.512 -6.161 2.825 -0.285 C1 ERK 1 ERK C2 C2 C 0 1 N N R -0.102 8.085 48.838 -6.571 1.369 -0.519 C2 ERK 2 ERK C6 C3 C 0 1 N N N 2.337 8.617 45.948 -4.021 -0.818 1.317 C6 ERK 3 ERK C8 C4 C 0 1 N N N 4.550 9.900 45.910 -2.327 -2.353 0.061 C8 ERK 4 ERK C10 C5 C 0 1 Y N N 7.118 10.153 45.470 0.053 -3.113 -0.817 C10 ERK 5 ERK C11 C6 C 0 1 Y N N 8.287 9.512 45.114 1.399 -2.801 -0.841 C11 ERK 6 ERK C12 C7 C 0 1 Y N N 8.303 8.156 44.786 1.863 -1.658 -0.190 C12 ERK 7 ERK C13 C8 C 0 1 Y N N 7.105 7.433 44.894 0.972 -0.830 0.484 C13 ERK 8 ERK C14 C9 C 0 1 Y N N 5.921 8.091 45.265 -0.386 -1.148 0.506 C14 ERK 9 ERK C15 C10 C 0 1 N N N 4.534 7.589 45.417 -1.552 -0.482 1.123 C15 ERK 10 ERK N18 N1 N 0 1 Y N N 10.436 8.265 43.671 3.710 -0.057 -0.261 N18 ERK 11 ERK C19 C11 C 0 1 Y N N 11.631 7.708 43.397 4.999 0.242 -0.284 C19 ERK 12 ERK C21 C12 C 0 1 N N N 12.222 9.688 41.978 6.803 1.924 -0.357 C21 ERK 13 ERK C22 C13 C 0 1 N N N 13.522 10.416 41.705 6.978 3.299 -1.009 C22 ERK 14 ERK C23 C14 C 0 1 N N N 13.197 11.693 40.977 8.457 3.693 -0.961 C23 ERK 15 ERK C25 C15 C 0 1 N N N 11.267 10.814 39.984 8.809 2.421 1.042 C25 ERK 16 ERK C26 C16 C 0 1 N N N 11.440 9.490 40.689 7.345 1.976 1.075 C26 ERK 17 ERK C28 C17 C 0 1 Y N N 11.243 5.826 44.601 5.608 -1.981 -0.219 C28 ERK 18 ERK C31 C18 C 0 1 Y N N -0.948 9.161 49.499 -8.068 1.244 -0.405 C31 ERK 19 ERK C35 C19 C 0 1 Y N N -2.363 11.110 49.372 -10.037 1.066 0.946 C35 ERK 20 ERK C36 C20 C 0 1 Y N N -1.583 10.145 48.753 -8.663 1.181 0.842 C36 ERK 21 ERK N3 N2 N 0 1 N N N 0.575 8.531 47.614 -5.931 0.515 0.485 N3 ERK 22 ERK C4 C21 C 0 1 N N N 1.860 8.286 47.354 -4.679 0.060 0.284 C4 ERK 23 ERK O5 O1 O 0 1 N N N 2.626 7.826 48.189 -4.081 0.357 -0.729 O5 ERK 24 ERK N7 N3 N 0 1 N N N 3.779 8.656 45.792 -2.674 -1.177 0.866 N7 ERK 25 ERK C9 C22 C 0 1 Y N N 5.935 9.447 45.558 -0.834 -2.297 -0.151 C9 ERK 26 ERK O16 O2 O 0 1 N N N 4.113 6.458 45.250 -1.504 0.546 1.769 O16 ERK 27 ERK C17 C23 C 0 1 Y N N 9.605 7.526 44.443 3.309 -1.326 -0.216 C17 ERK 28 ERK N20 N4 N 0 1 N N N 12.491 8.411 42.626 5.381 1.572 -0.331 N20 ERK 29 ERK O24 O3 O 0 1 N N N 12.522 11.433 39.739 8.904 3.694 0.396 O24 ERK 30 ERK N27 N5 N 0 1 Y N N 12.085 6.519 43.828 5.932 -0.698 -0.264 N27 ERK 31 ERK C29 C24 C 0 1 Y N N 9.989 6.297 44.949 4.271 -2.340 -0.193 C29 ERK 32 ERK CL3 CL1 CL 0 0 N N N 8.970 5.331 45.966 3.800 -4.010 -0.135 CL30 ERK 33 ERK C32 C25 C 0 1 Y N N -1.128 9.155 50.877 -8.847 1.197 -1.546 C32 ERK 34 ERK C33 C26 C 0 1 Y N N -1.904 10.126 51.493 -10.220 1.082 -1.441 C33 ERK 35 ERK C34 C27 C 0 1 Y N N -2.525 11.099 50.739 -10.815 1.014 -0.195 C34 ERK 36 ERK H39 H1 H 0 1 N N N -1.476 6.530 49.423 -6.637 3.460 -1.033 H39 ERK 37 ERK H38 H2 H 0 1 N N N -1.711 7.147 47.753 -6.477 3.136 0.710 H38 ERK 38 ERK H40 H3 H 0 1 N N N -0.327 6.063 48.124 -5.078 2.915 -0.368 H40 ERK 39 ERK H37 H4 H 0 1 N N N 0.663 7.767 49.562 -6.255 1.058 -1.515 H37 ERK 40 ERK H42 H5 H 0 1 N N N 1.936 9.604 45.673 -3.957 -0.281 2.263 H42 ERK 41 ERK H43 H6 H 0 1 N N N 1.938 7.855 45.262 -4.611 -1.724 1.452 H43 ERK 42 ERK H44 H7 H 0 1 N N N 4.509 10.299 46.934 -2.595 -3.265 0.594 H44 ERK 43 ERK H45 H8 H 0 1 N N N 4.188 10.662 45.204 -2.843 -2.315 -0.899 H45 ERK 44 ERK H46 H9 H 0 1 N N N 7.129 11.212 45.681 -0.305 -3.998 -1.322 H46 ERK 45 ERK H47 H10 H 0 1 N N N 9.210 10.072 45.089 2.092 -3.443 -1.364 H47 ERK 46 ERK H48 H11 H 0 1 N N N 7.094 6.372 44.692 1.330 0.055 0.989 H48 ERK 47 ERK H50 H12 H 0 1 N N N 11.616 10.310 42.653 7.354 1.177 -0.928 H50 ERK 48 ERK H51 H13 H 0 1 N N N 14.178 9.789 41.083 6.647 3.255 -2.047 H51 ERK 49 ERK H52 H14 H 0 1 N N N 14.027 10.646 42.655 6.386 4.037 -0.468 H52 ERK 50 ERK H53 H15 H 0 1 N N N 14.132 12.234 40.768 9.043 2.977 -1.537 H53 ERK 51 ERK H54 H16 H 0 1 N N N 12.549 12.313 41.614 8.581 4.690 -1.386 H54 ERK 52 ERK H56 H17 H 0 1 N N N 10.656 11.478 40.613 9.187 2.501 2.062 H56 ERK 53 ERK H55 H18 H 0 1 N N N 10.756 10.646 39.024 9.400 1.689 0.492 H55 ERK 54 ERK H57 H19 H 0 1 N N N 10.451 9.070 40.923 6.761 2.687 1.659 H57 ERK 55 ERK H58 H20 H 0 1 N N N 11.987 8.797 40.033 7.275 0.986 1.527 H58 ERK 56 ERK H59 H21 H 0 1 N N N 11.554 4.859 44.969 6.377 -2.738 -0.203 H59 ERK 57 ERK H63 H22 H 0 1 N N N -2.845 11.873 48.779 -10.502 1.012 1.920 H63 ERK 58 ERK H64 H23 H 0 1 N N N -1.468 10.159 47.679 -8.055 1.221 1.733 H64 ERK 59 ERK H41 H24 H 0 1 N N N 0.045 9.045 46.940 -6.409 0.277 1.295 H41 ERK 60 ERK H49 H25 H 0 1 N N N 12.743 7.790 41.884 4.708 2.270 -0.346 H49 ERK 61 ERK H60 H26 H 0 1 N N N -0.659 8.387 51.474 -8.382 1.251 -2.519 H60 ERK 62 ERK H61 H27 H 0 1 N N N -2.022 10.120 52.567 -10.829 1.047 -2.332 H61 ERK 63 ERK H62 H28 H 0 1 N N N -3.136 11.849 51.219 -11.888 0.924 -0.113 H62 ERK 64 # 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 ERK O24 C25 SING N N 1 ERK O24 C23 SING N N 2 ERK C25 C26 SING N N 3 ERK C26 C21 SING N N 4 ERK C23 C22 SING N N 5 ERK C22 C21 SING N N 6 ERK C21 N20 SING N N 7 ERK N20 C19 SING N N 8 ERK C19 N18 DOUB Y N 9 ERK C19 N27 SING Y N 10 ERK N18 C17 SING Y N 11 ERK N27 C28 DOUB Y N 12 ERK C17 C12 SING N N 13 ERK C17 C29 DOUB Y N 14 ERK C28 C29 SING Y N 15 ERK C12 C13 DOUB Y N 16 ERK C12 C11 SING Y N 17 ERK C13 C14 SING Y N 18 ERK C29 CL3 SING N N 19 ERK C11 C10 DOUB Y N 20 ERK O16 C15 DOUB N N 21 ERK C14 C15 SING N N 22 ERK C14 C9 DOUB Y N 23 ERK C15 N7 SING N N 24 ERK C10 C9 SING Y N 25 ERK C9 C8 SING N N 26 ERK N7 C8 SING N N 27 ERK N7 C6 SING N N 28 ERK C6 C4 SING N N 29 ERK C4 N3 SING N N 30 ERK C4 O5 DOUB N N 31 ERK N3 C2 SING N N 32 ERK C1 C2 SING N N 33 ERK C36 C35 DOUB Y N 34 ERK C36 C31 SING Y N 35 ERK C2 C31 SING N N 36 ERK C35 C34 SING Y N 37 ERK C31 C32 DOUB Y N 38 ERK C34 C33 DOUB Y N 39 ERK C32 C33 SING Y N 40 ERK C1 H39 SING N N 41 ERK C1 H38 SING N N 42 ERK C1 H40 SING N N 43 ERK C2 H37 SING N N 44 ERK C6 H42 SING N N 45 ERK C6 H43 SING N N 46 ERK C8 H44 SING N N 47 ERK C8 H45 SING N N 48 ERK C10 H46 SING N N 49 ERK C11 H47 SING N N 50 ERK C13 H48 SING N N 51 ERK C21 H50 SING N N 52 ERK C22 H51 SING N N 53 ERK C22 H52 SING N N 54 ERK C23 H53 SING N N 55 ERK C23 H54 SING N N 56 ERK C25 H56 SING N N 57 ERK C25 H55 SING N N 58 ERK C26 H57 SING N N 59 ERK C26 H58 SING N N 60 ERK C28 H59 SING N N 61 ERK C35 H63 SING N N 62 ERK C36 H64 SING N N 63 ERK N3 H41 SING N N 64 ERK N20 H49 SING N N 65 ERK C32 H60 SING N N 66 ERK C33 H61 SING N N 67 ERK C34 H62 SING N N 68 # 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 ERK InChI InChI 1.03 "InChI=1S/C27H28ClN5O3/c1-17(18-5-3-2-4-6-18)30-24(34)16-33-15-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(32-25)31-21-9-11-36-12-10-21/h2-8,13-14,17,21H,9-12,15-16H2,1H3,(H,30,34)(H,29,31,32)/t17-/m1/s1" ERK InChIKey InChI 1.03 IRHJKWVMKNYGNX-QGZVFWFLSA-N ERK SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5" ERK SMILES CACTVS 3.385 "C[CH](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5" ERK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](c1ccccc1)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl" ERK SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccccc1)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)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 ERK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ERK "Create component" 2018-04-11 RCSB ERK "Initial release" 2018-05-30 RCSB #