data_ER8 # _chem_comp.id ER8 _chem_comp.name "~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 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 457.953 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ER8 _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 6G9D _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 ER8 C1 C1 C 0 1 N N N -1.003 6.735 48.472 6.988 2.176 -2.039 C1 ER8 1 ER8 C2 C2 C 0 1 N N N 0.307 7.442 48.816 7.793 1.396 -0.998 C2 ER8 2 ER8 C3 C3 C 0 1 N N N 0.036 8.625 49.747 8.045 -0.025 -1.509 C3 ER8 3 ER8 C6 C4 C 0 1 N N N 2.177 8.370 47.394 5.823 0.760 0.288 C6 ER8 4 ER8 C8 C5 C 0 1 N N N 2.531 8.802 45.983 5.050 0.700 1.580 C8 ER8 5 ER8 C10 C6 C 0 1 N N N 4.684 10.110 45.592 3.525 -1.413 1.470 C10 ER8 6 ER8 C11 C7 C 0 1 Y N N 6.079 9.635 45.290 2.068 -1.625 1.140 C11 ER8 7 ER8 C12 C8 C 0 1 Y N N 7.251 10.338 45.103 1.270 -2.745 1.084 C12 ER8 8 ER8 C13 C9 C 0 1 Y N N 8.435 9.665 44.825 -0.065 -2.630 0.744 C13 ER8 9 ER8 C14 C10 C 0 1 Y N N 8.463 8.275 44.696 -0.607 -1.378 0.455 C14 ER8 10 ER8 C15 C11 C 0 1 Y N N 7.259 7.573 44.882 0.195 -0.242 0.511 C15 ER8 11 ER8 C16 C12 C 0 1 Y N N 6.089 8.256 45.175 1.540 -0.362 0.855 C16 ER8 12 ER8 C19 C13 C 0 1 Y N N 9.755 7.583 44.424 -2.039 -1.256 0.089 C19 ER8 13 ER8 C21 C14 C 0 1 Y N N 11.875 7.709 43.476 -4.025 -0.085 0.146 C21 ER8 14 ER8 C23 C15 C 0 1 N N N 12.476 9.659 42.096 -6.148 1.173 0.209 C23 ER8 15 ER8 C24 C16 C 0 1 N N N 13.747 10.472 41.895 -6.839 2.083 1.230 C24 ER8 16 ER8 C25 C17 C 0 1 N N N 13.445 11.721 41.081 -8.298 2.288 0.813 C25 ER8 17 ER8 C27 C18 C 0 1 N N N 11.612 10.710 39.978 -7.752 2.015 -1.508 C27 ER8 18 ER8 C28 C19 C 0 1 N N N 11.788 9.407 40.751 -6.271 1.798 -1.184 C28 ER8 19 ER8 C31 C20 C 0 1 Y N N 10.122 6.315 44.903 -2.668 -2.257 -0.657 C31 ER8 20 ER8 C4 C21 C 0 1 N N N 1.267 6.457 49.486 9.132 2.096 -0.759 C4 ER8 21 ER8 N5 N1 N 0 1 N N N 0.912 7.945 47.566 7.041 1.337 0.257 N5 ER8 22 ER8 O7 O1 O 0 1 N N N 3.005 8.412 48.301 5.350 0.289 -0.725 O7 ER8 23 ER8 N9 N2 N 0 1 N N N 3.964 8.850 45.739 3.768 0.029 1.350 N9 ER8 24 ER8 C17 C22 C 0 1 N N N 4.713 7.760 45.408 2.621 0.633 0.995 C17 ER8 25 ER8 O18 O2 O 0 1 N N N 4.293 6.611 45.331 2.492 1.829 0.815 O18 ER8 26 ER8 N20 N3 N 0 1 Y N N 10.662 8.283 43.723 -2.747 -0.195 0.471 N20 ER8 27 ER8 N22 N4 N 0 1 N N N 12.761 8.412 42.764 -4.732 1.032 0.559 N22 ER8 28 ER8 O26 O3 O 0 1 N N N 12.870 11.388 39.801 -8.342 2.845 -0.503 O26 ER8 29 ER8 N29 N5 N 0 1 Y N N 12.276 6.491 43.900 -4.646 -1.015 -0.566 N29 ER8 30 ER8 C30 C23 C 0 1 Y N N 11.376 5.801 44.615 -4.007 -2.099 -0.975 C30 ER8 31 ER8 CL3 CL1 CL 0 0 N N N 9.030 5.357 45.843 -1.792 -3.664 -1.174 CL32 ER8 32 ER8 H34 H1 H 0 1 N N N -1.467 6.354 49.393 7.547 2.220 -2.974 H34 ER8 33 ER8 H33 H2 H 0 1 N N N -1.686 7.446 47.984 6.034 1.677 -2.210 H33 ER8 34 ER8 H35 H3 H 0 1 N N N -0.799 5.896 47.790 6.808 3.188 -1.676 H35 ER8 35 ER8 H38 H4 H 0 1 N N N -0.415 8.261 50.682 8.604 0.019 -2.443 H38 ER8 36 ER8 H37 H5 H 0 1 N N N 0.982 9.138 49.972 8.618 -0.581 -0.767 H37 ER8 37 ER8 H36 H6 H 0 1 N N N -0.654 9.327 49.256 7.091 -0.524 -1.679 H36 ER8 38 ER8 H43 H7 H 0 1 N N N 2.113 9.805 45.810 5.623 0.144 2.321 H43 ER8 39 ER8 H44 H8 H 0 1 N N N 2.080 8.090 45.276 4.871 1.712 1.943 H44 ER8 40 ER8 H45 H9 H 0 1 N N N 4.654 10.699 46.521 3.730 -1.744 2.488 H45 ER8 41 ER8 H46 H10 H 0 1 N N N 4.277 10.709 44.764 4.152 -1.958 0.765 H46 ER8 42 ER8 H47 H11 H 0 1 N N N 7.249 11.416 45.173 1.687 -3.716 1.306 H47 ER8 43 ER8 H48 H12 H 0 1 N N N 9.350 10.227 44.707 -0.689 -3.511 0.700 H48 ER8 44 ER8 H49 H13 H 0 1 N N N 7.246 6.496 44.796 -0.223 0.729 0.288 H49 ER8 45 ER8 H51 H14 H 0 1 N N N 11.790 10.251 42.720 -6.624 0.193 0.213 H51 ER8 46 ER8 H52 H15 H 0 1 N N N 14.489 9.861 41.361 -6.804 1.617 2.215 H52 ER8 47 ER8 H53 H16 H 0 1 N N N 14.150 10.765 42.876 -6.330 3.046 1.264 H53 ER8 48 ER8 H54 H17 H 0 1 N N N 14.380 12.278 40.920 -8.816 1.329 0.819 H54 ER8 49 ER8 H55 H18 H 0 1 N N N 12.736 12.349 41.639 -8.783 2.969 1.512 H55 ER8 50 ER8 H57 H19 H 0 1 N N N 10.926 11.366 40.534 -7.844 2.499 -2.480 H57 ER8 51 ER8 H56 H20 H 0 1 N N N 11.184 10.485 38.990 -8.263 1.053 -1.530 H56 ER8 52 ER8 H58 H21 H 0 1 N N N 10.800 8.958 40.930 -5.751 2.756 -1.200 H58 ER8 53 ER8 H59 H22 H 0 1 N N N 12.402 8.715 40.156 -5.830 1.130 -1.924 H59 ER8 54 ER8 H39 H23 H 0 1 N N N 0.817 6.082 50.417 8.953 3.108 -0.395 H39 ER8 55 ER8 H41 H24 H 0 1 N N N 1.460 5.614 48.807 9.705 1.540 -0.017 H41 ER8 56 ER8 H40 H25 H 0 1 N N N 2.214 6.967 49.716 9.691 2.140 -1.693 H40 ER8 57 ER8 H42 H26 H 0 1 N N N 0.318 7.973 46.762 7.419 1.714 1.067 H42 ER8 58 ER8 H50 H27 H 0 1 N N N 13.081 7.792 42.048 -4.290 1.720 1.080 H50 ER8 59 ER8 H60 H28 H 0 1 N N N 11.636 4.817 44.977 -4.523 -2.851 -1.554 H60 ER8 60 # 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 ER8 O26 C27 SING N N 1 ER8 O26 C25 SING N N 2 ER8 C27 C28 SING N N 3 ER8 C28 C23 SING N N 4 ER8 C25 C24 SING N N 5 ER8 C24 C23 SING N N 6 ER8 C23 N22 SING N N 7 ER8 N22 C21 SING N N 8 ER8 C21 N20 DOUB Y N 9 ER8 C21 N29 SING Y N 10 ER8 N20 C19 SING Y N 11 ER8 N29 C30 DOUB Y N 12 ER8 C19 C14 SING N N 13 ER8 C19 C31 DOUB Y N 14 ER8 C30 C31 SING Y N 15 ER8 C14 C13 DOUB Y N 16 ER8 C14 C15 SING Y N 17 ER8 C13 C12 SING Y N 18 ER8 C15 C16 DOUB Y N 19 ER8 C31 CL3 SING N N 20 ER8 C12 C11 DOUB Y N 21 ER8 C16 C11 SING Y N 22 ER8 C16 C17 SING N N 23 ER8 C11 C10 SING N N 24 ER8 O18 C17 DOUB N N 25 ER8 C17 N9 SING N N 26 ER8 C10 N9 SING N N 27 ER8 N9 C8 SING N N 28 ER8 C8 C6 SING N N 29 ER8 C6 N5 SING N N 30 ER8 C6 O7 DOUB N N 31 ER8 N5 C2 SING N N 32 ER8 C1 C2 SING N N 33 ER8 C2 C4 SING N N 34 ER8 C2 C3 SING N N 35 ER8 C1 H34 SING N N 36 ER8 C1 H33 SING N N 37 ER8 C1 H35 SING N N 38 ER8 C3 H38 SING N N 39 ER8 C3 H37 SING N N 40 ER8 C3 H36 SING N N 41 ER8 C8 H43 SING N N 42 ER8 C8 H44 SING N N 43 ER8 C10 H45 SING N N 44 ER8 C10 H46 SING N N 45 ER8 C12 H47 SING N N 46 ER8 C13 H48 SING N N 47 ER8 C15 H49 SING N N 48 ER8 C23 H51 SING N N 49 ER8 C24 H52 SING N N 50 ER8 C24 H53 SING N N 51 ER8 C25 H54 SING N N 52 ER8 C25 H55 SING N N 53 ER8 C27 H57 SING N N 54 ER8 C27 H56 SING N N 55 ER8 C28 H58 SING N N 56 ER8 C28 H59 SING N N 57 ER8 C4 H39 SING N N 58 ER8 C4 H41 SING N N 59 ER8 C4 H40 SING N N 60 ER8 N5 H42 SING N N 61 ER8 N22 H50 SING N N 62 ER8 C30 H60 SING N N 63 # 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 ER8 InChI InChI 1.03 "InChI=1S/C23H28ClN5O3/c1-23(2,3)28-19(30)13-29-12-15-5-4-14(10-17(15)21(29)31)20-18(24)11-25-22(27-20)26-16-6-8-32-9-7-16/h4-5,10-11,16H,6-9,12-13H2,1-3H3,(H,28,30)(H,25,26,27)" ER8 InChIKey InChI 1.03 ZREYQWDDINYDOY-UHFFFAOYSA-N ER8 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl" ER8 SMILES CACTVS 3.385 "CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl" ER8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl" ER8 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NC(=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 ER8 "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]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 ER8 "Create component" 2018-04-11 RCSB ER8 "Initial release" 2018-05-30 RCSB #