data_ERW # _chem_comp.id ERW _chem_comp.name "~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-methyl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 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 471.980 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ERW _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 6G9H _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 ERW C1 C1 C 0 1 N N N -0.918 9.478 46.803 -7.434 -1.764 1.278 C1 ERW 1 ERW C3 C2 C 0 1 N N N 1.321 8.632 47.336 -5.611 -0.609 0.147 C3 ERW 2 ERW C5 C3 C 0 1 N N N 1.653 8.857 45.851 -4.852 -0.608 1.449 C5 ERW 3 ERW C7 C4 C 0 1 N N N 3.841 10.127 45.479 -3.289 1.479 1.433 C7 ERW 4 ERW C8 C5 C 0 1 Y N N 5.239 9.628 45.266 -1.824 1.676 1.129 C8 ERW 5 ERW C10 C6 C 0 1 Y N N 7.619 9.627 44.919 0.331 2.656 0.793 C10 ERW 6 ERW C11 C7 C 0 1 Y N N 7.646 8.234 44.845 0.855 1.405 0.468 C11 ERW 7 ERW C12 C8 C 0 1 Y N N 6.433 7.548 44.985 0.032 0.283 0.473 C12 ERW 8 ERW C13 C9 C 0 1 Y N N 5.231 8.247 45.193 -1.315 0.415 0.805 C13 ERW 9 ERW C14 C10 C 0 1 N N N 3.838 7.767 45.414 -2.415 -0.565 0.897 C14 ERW 10 ERW C16 C11 C 0 1 Y N N 8.952 7.544 44.641 2.289 1.271 0.115 C16 ERW 11 ERW C21 C12 C 0 1 N N N 12.897 10.416 42.118 7.015 -2.188 1.200 C21 ERW 12 ERW C22 C13 C 0 1 N N N 12.661 11.679 41.324 8.476 -2.405 0.795 C22 ERW 13 ERW C24 C14 C 0 1 N N N 10.833 10.780 40.175 7.964 -2.050 -1.521 C24 ERW 14 ERW C25 C15 C 0 1 N N N 10.935 9.457 40.895 6.484 -1.819 -1.209 C25 ERW 15 ERW C27 C16 C 0 1 Y N N 10.583 5.832 44.918 4.285 2.115 -0.894 C27 ERW 16 ERW C28 C17 C 0 1 Y N N 9.321 6.325 45.206 2.945 2.285 -0.588 C28 ERW 17 ERW C31 C18 C 0 1 N N N -0.024 6.700 49.079 -6.772 -1.920 -2.242 C31 ERW 18 ERW N2 N1 N 0 1 N N N 0.015 8.811 47.715 -6.838 -1.162 0.083 N2 ERW 19 ERW O4 O1 O 0 1 N N N 2.199 8.305 48.126 -5.117 -0.110 -0.842 O4 ERW 20 ERW N6 N2 N 0 1 N N N 3.080 8.880 45.596 -3.555 0.047 1.259 N6 ERW 21 ERW C9 C19 C 0 1 Y N N 6.434 10.315 45.108 -1.006 2.783 1.122 C9 ERW 22 ERW O15 O2 O 0 1 N N N 3.419 6.620 45.445 -2.305 -1.755 0.676 O15 ERW 23 ERW N17 N3 N 0 1 Y N N 9.808 8.209 43.871 2.973 0.185 0.468 N17 ERW 24 ERW C18 C20 C 0 1 Y N N 11.012 7.651 43.649 4.253 0.063 0.155 C18 ERW 25 ERW N19 N4 N 0 1 N N N 11.868 8.344 42.877 4.935 -1.080 0.538 N19 ERW 26 ERW C20 C21 C 0 1 N N N 11.602 9.638 42.258 6.352 -1.235 0.201 C20 ERW 27 ERW O23 O3 O 0 1 N N N 12.126 11.392 40.033 8.527 -2.920 -0.538 O23 ERW 28 ERW N26 N5 N 0 1 Y N N 11.448 6.476 44.130 4.899 1.006 -0.515 N26 ERW 29 ERW CL2 CL1 CL 0 0 N N N 8.280 5.413 46.245 2.100 3.724 -1.067 CL2 ERW 30 ERW C30 C22 C 0 1 N N N -0.506 8.147 48.971 -7.576 -1.162 -1.183 C30 ERW 31 ERW C32 C23 C 0 1 N N N -0.021 8.924 50.190 -7.796 0.279 -1.645 C32 ERW 32 ERW C33 C24 C 0 1 N N N -2.037 8.109 49.029 -8.929 -1.847 -0.984 C33 ERW 33 ERW H36 H1 H 0 1 N N N -1.912 9.533 47.270 -8.003 -1.009 1.820 H36 ERW 34 ERW H35 H2 H 0 1 N N N -0.557 10.495 46.589 -8.097 -2.577 0.983 H35 ERW 35 ERW H34 H3 H 0 1 N N N -0.985 8.907 45.865 -6.644 -2.155 1.920 H34 ERW 36 ERW H37 H4 H 0 1 N N N 1.223 9.819 45.536 -5.424 -0.069 2.204 H37 ERW 37 ERW H38 H5 H 0 1 N N N 1.203 8.044 45.262 -4.695 -1.635 1.778 H38 ERW 38 ERW H39 H6 H 0 1 N N N 3.768 10.727 46.398 -3.501 1.778 2.459 H39 ERW 39 ERW H40 H7 H 0 1 N N N 3.497 10.725 44.623 -3.897 2.060 0.740 H40 ERW 40 ERW H42 H8 H 0 1 N N N 8.542 10.179 44.827 0.971 3.526 0.788 H42 ERW 41 ERW H43 H9 H 0 1 N N N 6.421 6.469 44.933 0.436 -0.687 0.221 H43 ERW 42 ERW H46 H10 H 0 1 N N N 13.641 9.794 41.599 6.490 -3.144 1.196 H46 ERW 43 ERW H47 H11 H 0 1 N N N 13.273 10.680 43.118 6.975 -1.755 2.199 H47 ERW 44 ERW H48 H12 H 0 1 N N N 13.617 12.210 41.205 9.010 -1.456 0.839 H48 ERW 45 ERW H49 H13 H 0 1 N N N 11.952 12.318 41.871 8.941 -3.116 1.477 H49 ERW 46 ERW H51 H14 H 0 1 N N N 10.178 11.452 40.749 8.061 -2.505 -2.507 H51 ERW 47 ERW H50 H15 H 0 1 N N N 10.403 10.614 39.177 8.492 -1.096 -1.508 H50 ERW 48 ERW H52 H16 H 0 1 N N N 9.925 9.044 41.038 6.063 -1.120 -1.933 H52 ERW 49 ERW H53 H17 H 0 1 N N N 11.533 8.761 40.289 5.948 -2.766 -1.262 H53 ERW 50 ERW H54 H18 H 0 1 N N N 10.880 4.887 45.349 4.823 2.879 -1.436 H54 ERW 51 ERW H57 H19 H 0 1 N N N -0.420 6.249 50.001 -6.615 -2.947 -1.913 H57 ERW 52 ERW H56 H20 H 0 1 N N N -0.380 6.129 48.209 -7.321 -1.920 -3.184 H56 ERW 53 ERW H55 H21 H 0 1 N N N 1.076 6.681 49.105 -5.807 -1.432 -2.384 H55 ERW 54 ERW H41 H22 H 0 1 N N N 6.439 11.395 45.133 -1.409 3.753 1.374 H41 ERW 55 ERW H44 H23 H 0 1 N N N 12.094 7.732 42.120 4.474 -1.779 1.029 H44 ERW 56 ERW H45 H24 H 0 1 N N N 10.920 10.213 42.902 6.846 -0.264 0.241 H45 ERW 57 ERW H59 H25 H 0 1 N N N -0.398 8.444 51.105 -6.831 0.767 -1.787 H59 ERW 58 ERW H58 H26 H 0 1 N N N 1.079 8.931 50.206 -8.345 0.279 -2.587 H58 ERW 59 ERW H60 H27 H 0 1 N N N -0.394 9.958 50.138 -8.368 0.819 -0.891 H60 ERW 60 ERW H61 H28 H 0 1 N N N -2.357 7.617 49.960 -9.502 -1.307 -0.230 H61 ERW 61 ERW H63 H29 H 0 1 N N N -2.430 9.136 49.003 -9.478 -1.847 -1.926 H63 ERW 62 ERW H62 H30 H 0 1 N N N -2.423 7.547 48.166 -8.772 -2.874 -0.655 H62 ERW 63 # 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 ERW O23 C24 SING N N 1 ERW O23 C22 SING N N 2 ERW C24 C25 SING N N 3 ERW C25 C20 SING N N 4 ERW C22 C21 SING N N 5 ERW C21 C20 SING N N 6 ERW C20 N19 SING N N 7 ERW N19 C18 SING N N 8 ERW C18 N17 DOUB Y N 9 ERW C18 N26 SING Y N 10 ERW N17 C16 SING Y N 11 ERW N26 C27 DOUB Y N 12 ERW C16 C11 SING N N 13 ERW C16 C28 DOUB Y N 14 ERW C11 C10 DOUB Y N 15 ERW C11 C12 SING Y N 16 ERW C27 C28 SING Y N 17 ERW C10 C9 SING Y N 18 ERW C12 C13 DOUB Y N 19 ERW C9 C8 DOUB Y N 20 ERW C13 C8 SING Y N 21 ERW C13 C14 SING N N 22 ERW C28 CL2 SING N N 23 ERW C8 C7 SING N N 24 ERW C14 O15 DOUB N N 25 ERW C14 N6 SING N N 26 ERW C7 N6 SING N N 27 ERW N6 C5 SING N N 28 ERW C5 C3 SING N N 29 ERW C1 N2 SING N N 30 ERW C3 N2 SING N N 31 ERW C3 O4 DOUB N N 32 ERW N2 C30 SING N N 33 ERW C30 C33 SING N N 34 ERW C30 C31 SING N N 35 ERW C30 C32 SING N N 36 ERW C1 H36 SING N N 37 ERW C1 H35 SING N N 38 ERW C1 H34 SING N N 39 ERW C5 H37 SING N N 40 ERW C5 H38 SING N N 41 ERW C7 H39 SING N N 42 ERW C7 H40 SING N N 43 ERW C10 H42 SING N N 44 ERW C12 H43 SING N N 45 ERW C21 H46 SING N N 46 ERW C21 H47 SING N N 47 ERW C22 H48 SING N N 48 ERW C22 H49 SING N N 49 ERW C24 H51 SING N N 50 ERW C24 H50 SING N N 51 ERW C25 H52 SING N N 52 ERW C25 H53 SING N N 53 ERW C27 H54 SING N N 54 ERW C31 H57 SING N N 55 ERW C31 H56 SING N N 56 ERW C31 H55 SING N N 57 ERW C9 H41 SING N N 58 ERW N19 H44 SING N N 59 ERW C20 H45 SING N N 60 ERW C32 H59 SING N N 61 ERW C32 H58 SING N N 62 ERW C32 H60 SING N N 63 ERW C33 H61 SING N N 64 ERW C33 H63 SING N N 65 ERW C33 H62 SING N N 66 # 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 ERW InChI InChI 1.03 "InChI=1S/C24H30ClN5O3/c1-24(2,3)29(4)20(31)14-30-13-16-6-5-15(11-18(16)22(30)32)21-19(25)12-26-23(28-21)27-17-7-9-33-10-8-17/h5-6,11-12,17H,7-10,13-14H2,1-4H3,(H,26,27,28)" ERW InChIKey InChI 1.03 GDENZVFEXVRWNZ-UHFFFAOYSA-N ERW SMILES_CANONICAL CACTVS 3.385 "CN(C(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(C)(C)C" ERW SMILES CACTVS 3.385 "CN(C(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(C)(C)C" ERW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)N(C)C(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl" ERW SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)N(C)C(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)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 ERW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-methyl-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 ERW "Create component" 2018-04-11 RCSB ERW "Initial release" 2018-05-30 RCSB #