data_EQZ # _chem_comp.id EQZ _chem_comp.name "6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 Cl N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-10 _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 402.875 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EQZ _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 6G97 _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 EQZ C1 C1 C 0 1 N N N 0.151 11.625 48.019 6.868 -1.996 2.524 C1 EQZ 1 EQZ C3 C2 C 0 1 N N N -0.627 10.707 45.975 6.975 -1.354 0.217 C3 EQZ 2 EQZ C6 C3 C 0 1 N N N 1.856 10.616 44.307 4.795 0.761 -1.293 C6 EQZ 3 EQZ C7 C4 C 0 1 Y N N 3.241 10.063 44.206 3.350 1.094 -1.013 C7 EQZ 4 EQZ C8 C5 C 0 1 Y N N 4.431 10.656 43.817 2.615 2.254 -1.119 C8 EQZ 5 EQZ C10 C6 C 0 1 Y N N 5.625 8.572 44.215 0.662 1.087 -0.337 C10 EQZ 6 EQZ C11 C7 C 0 1 Y N N 4.418 7.995 44.637 1.400 -0.087 -0.228 C11 EQZ 7 EQZ C12 C8 C 0 1 Y N N 3.237 8.734 44.604 2.752 -0.088 -0.568 C12 EQZ 8 EQZ C13 C9 C 0 1 N N N 1.859 8.368 45.008 3.776 -1.151 -0.560 C13 EQZ 9 EQZ C15 C10 C 0 1 Y N N 6.920 7.839 44.210 -0.777 1.094 0.024 C15 EQZ 10 EQZ N18 N1 N 0 1 N N N 10.001 8.567 42.712 -3.590 -1.087 -0.168 N18 EQZ 11 EQZ C19 C11 C 0 1 N N N 9.799 9.846 42.055 -5.013 -1.104 0.179 C19 EQZ 12 EQZ C21 C12 C 0 1 N N N 10.949 11.857 41.185 -7.314 -0.558 -0.618 C21 EQZ 13 EQZ C23 C13 C 0 1 N N N 9.100 10.989 39.993 -6.980 -2.562 0.660 C23 EQZ 14 EQZ C24 C14 C 0 1 N N N 9.200 9.646 40.677 -5.476 -2.550 0.375 C24 EQZ 15 EQZ C26 C15 C 0 1 Y N N 8.527 6.158 44.728 -2.701 2.179 0.938 C26 EQZ 16 EQZ C27 C16 C 0 1 Y N N 7.239 6.648 44.861 -1.354 2.219 0.620 C27 EQZ 17 EQZ O2 O1 O 0 1 N N N 0.116 10.499 47.157 6.229 -2.007 1.246 O2 EQZ 18 EQZ C4 C17 C 0 1 N N N -0.340 9.562 45.052 6.200 -1.428 -1.100 C4 EQZ 19 EQZ N5 N2 N 0 1 N N N 1.085 9.442 44.719 4.957 -0.663 -0.978 N5 EQZ 20 EQZ C9 C18 C 0 1 Y N N 5.602 9.918 43.813 1.274 2.258 -0.783 C9 EQZ 21 EQZ O14 O2 O 0 1 N N N 1.465 7.331 45.503 3.580 -2.302 -0.223 O14 EQZ 22 EQZ N16 N3 N 0 1 Y N N 7.865 8.468 43.495 -1.540 0.031 -0.221 N16 EQZ 23 EQZ C17 C19 C 0 1 Y N N 9.078 7.915 43.433 -2.824 0.035 0.100 C17 EQZ 24 EQZ C20 C20 C 0 1 N N N 11.128 10.576 41.957 -5.824 -0.466 -0.953 C20 EQZ 25 EQZ O22 O3 O 0 1 N N N 10.395 11.614 39.879 -7.673 -1.928 -0.420 O22 EQZ 26 EQZ N25 N4 N 0 1 Y N N 9.463 6.774 44.009 -3.397 1.085 0.671 N25 EQZ 27 EQZ CL1 CL1 CL 0 0 N N N 6.139 5.755 45.853 -0.404 3.634 0.953 CL28 EQZ 28 EQZ H31 H1 H 0 1 N N N 0.746 11.385 48.913 6.238 -2.511 3.250 H31 EQZ 29 EQZ H30 H2 H 0 1 N N N 0.608 12.476 47.492 7.830 -2.502 2.454 H30 EQZ 30 EQZ H29 H3 H 0 1 N N N -0.874 11.888 48.320 7.022 -0.965 2.844 H29 EQZ 31 EQZ H32 H4 H 0 1 N N N -0.325 11.654 45.504 7.132 -0.310 0.489 H32 EQZ 32 EQZ H33 H5 H 0 1 N N N -1.701 10.740 46.208 7.940 -1.847 0.099 H33 EQZ 33 EQZ H36 H6 H 0 1 N N N 1.799 11.415 45.061 5.024 0.941 -2.343 H36 EQZ 34 EQZ H37 H7 H 0 1 N N N 1.508 11.001 43.337 5.448 1.361 -0.660 H37 EQZ 35 EQZ H38 H8 H 0 1 N N N 4.445 11.693 43.517 3.087 3.162 -1.464 H38 EQZ 36 EQZ H40 H9 H 0 1 N N N 4.404 6.974 44.989 0.927 -0.994 0.118 H40 EQZ 37 EQZ H41 H10 H 0 1 N N N 10.267 7.934 41.985 -3.184 -1.863 -0.586 H41 EQZ 38 EQZ H42 H11 H 0 1 N N N 9.107 10.458 42.652 -5.170 -0.543 1.100 H42 EQZ 39 EQZ H45 H12 H 0 1 N N N 11.928 12.346 41.072 -7.518 0.006 0.293 H45 EQZ 40 EQZ H46 H13 H 0 1 N N N 10.271 12.519 41.743 -7.899 -0.145 -1.439 H46 EQZ 41 EQZ H48 H14 H 0 1 N N N 8.437 11.642 40.580 -7.324 -3.592 0.757 H48 EQZ 42 EQZ H47 H15 H 0 1 N N N 8.680 10.849 38.986 -7.179 -2.023 1.586 H47 EQZ 43 EQZ H49 H16 H 0 1 N N N 8.198 9.202 40.770 -5.272 -3.124 -0.529 H49 EQZ 44 EQZ H50 H17 H 0 1 N N N 9.844 8.977 40.087 -4.943 -2.993 1.216 H50 EQZ 45 EQZ H51 H18 H 0 1 N N N 8.784 5.236 45.229 -3.179 3.031 1.399 H51 EQZ 46 EQZ H34 H19 H 0 1 N N N -0.907 9.711 44.121 6.807 -1.008 -1.902 H34 EQZ 47 EQZ H35 H20 H 0 1 N N N -0.667 8.630 45.536 5.967 -2.468 -1.326 H35 EQZ 48 EQZ H39 H21 H 0 1 N N N 6.520 10.388 43.493 0.700 3.169 -0.866 H39 EQZ 49 EQZ H43 H22 H 0 1 N N N 11.859 9.937 41.440 -5.539 0.580 -1.061 H43 EQZ 50 EQZ H44 H23 H 0 1 N N N 11.494 10.807 42.968 -5.627 -0.996 -1.885 H44 EQZ 51 # 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 EQZ O22 C23 SING N N 1 EQZ O22 C21 SING N N 2 EQZ C23 C24 SING N N 3 EQZ C24 C19 SING N N 4 EQZ C21 C20 SING N N 5 EQZ C20 C19 SING N N 6 EQZ C19 N18 SING N N 7 EQZ N18 C17 SING N N 8 EQZ C17 N16 DOUB Y N 9 EQZ C17 N25 SING Y N 10 EQZ N16 C15 SING Y N 11 EQZ C9 C8 DOUB Y N 12 EQZ C9 C10 SING Y N 13 EQZ C8 C7 SING Y N 14 EQZ N25 C26 DOUB Y N 15 EQZ C7 C6 SING N N 16 EQZ C7 C12 DOUB Y N 17 EQZ C15 C10 SING N N 18 EQZ C15 C27 DOUB Y N 19 EQZ C10 C11 DOUB Y N 20 EQZ C6 N5 SING N N 21 EQZ C12 C11 SING Y N 22 EQZ C12 C13 SING N N 23 EQZ N5 C13 SING N N 24 EQZ N5 C4 SING N N 25 EQZ C26 C27 SING Y N 26 EQZ C27 CL1 SING N N 27 EQZ C13 O14 DOUB N N 28 EQZ C4 C3 SING N N 29 EQZ C3 O2 SING N N 30 EQZ O2 C1 SING N N 31 EQZ C1 H31 SING N N 32 EQZ C1 H30 SING N N 33 EQZ C1 H29 SING N N 34 EQZ C3 H32 SING N N 35 EQZ C3 H33 SING N N 36 EQZ C6 H36 SING N N 37 EQZ C6 H37 SING N N 38 EQZ C8 H38 SING N N 39 EQZ C11 H40 SING N N 40 EQZ N18 H41 SING N N 41 EQZ C19 H42 SING N N 42 EQZ C21 H45 SING N N 43 EQZ C21 H46 SING N N 44 EQZ C23 H48 SING N N 45 EQZ C23 H47 SING N N 46 EQZ C24 H49 SING N N 47 EQZ C24 H50 SING N N 48 EQZ C26 H51 SING N N 49 EQZ C4 H34 SING N N 50 EQZ C4 H35 SING N N 51 EQZ C9 H39 SING N N 52 EQZ C20 H43 SING N N 53 EQZ C20 H44 SING N N 54 # 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 EQZ InChI InChI 1.03 "InChI=1S/C20H23ClN4O3/c1-27-9-6-25-12-14-3-2-13(10-16(14)19(25)26)18-17(21)11-22-20(24-18)23-15-4-7-28-8-5-15/h2-3,10-11,15H,4-9,12H2,1H3,(H,22,23,24)" EQZ InChIKey InChI 1.03 PVCKWDJCSQJNFH-UHFFFAOYSA-N EQZ SMILES_CANONICAL CACTVS 3.385 "COCCN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl" EQZ SMILES CACTVS 3.385 "COCCN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl" EQZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COCCN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl" EQZ SMILES "OpenEye OEToolkits" 2.0.6 "COCCN1Cc2ccc(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 EQZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EQZ "Create component" 2018-04-10 RCSB EQZ "Initial release" 2018-05-30 RCSB #