data_EU2 # _chem_comp.id EU2 _chem_comp.name "6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-13 _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 344.795 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EU2 _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 6G93 _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 EU2 C2 C1 C 0 1 Y N N 9.150 6.473 45.127 -0.067 -2.096 0.171 C2 EU2 1 EU2 C3 C2 C 0 1 Y N N 10.427 5.983 44.939 1.289 -2.366 0.246 C3 EU2 2 EU2 N4 N1 N 0 1 Y N N 11.330 6.621 44.199 2.156 -1.388 0.038 N4 EU2 3 EU2 C5 C3 C 0 1 Y N N 10.920 7.788 43.661 1.745 -0.159 -0.239 C5 EU2 4 EU2 C7 C4 C 0 1 N N N 11.607 9.751 42.317 4.113 0.524 -0.358 C7 EU2 5 EU2 C8 C5 C 0 1 N N N 12.931 10.482 42.135 4.910 1.536 -1.187 C8 EU2 6 EU2 C11 C6 C 0 1 N N N 10.841 10.901 40.209 6.078 0.352 1.173 C11 EU2 7 EU2 C12 C7 C 0 1 N N N 10.890 9.590 40.973 4.569 0.603 1.102 C12 EU2 8 EU2 C14 C8 C 0 1 Y N N 8.771 7.677 44.503 -0.470 -0.792 -0.129 C14 EU2 9 EU2 C15 C9 C 0 1 Y N N 7.459 8.383 44.565 -1.911 -0.453 -0.227 C15 EU2 10 EU2 C16 C10 C 0 1 Y N N 7.408 9.754 44.288 -2.814 -1.386 -0.735 C16 EU2 11 EU2 C19 C11 C 0 1 N N N 3.629 10.312 44.769 -5.973 0.803 -0.383 C19 EU2 12 EU2 C21 C12 C 0 1 N N N 3.681 8.015 45.232 -4.482 2.319 0.457 C21 EU2 13 EU2 C23 C13 C 0 1 Y N N 5.065 8.443 44.921 -3.717 1.108 0.101 C23 EU2 14 EU2 C24 C14 C 0 1 Y N N 6.259 7.731 44.884 -2.361 0.794 0.194 C24 EU2 15 EU2 CL1 CL1 CL 0 0 N N N 8.062 5.565 46.116 -1.239 -3.350 0.436 CL1 EU2 16 EU2 N6 N2 N 0 1 N N N 11.817 8.458 42.929 2.685 0.836 -0.443 N6 EU2 17 EU2 C9 C15 C 0 1 N N N 12.756 11.735 41.287 6.405 1.249 -1.029 C9 EU2 18 EU2 O10 O1 O 0 1 N N N 12.152 11.430 40.014 6.757 1.310 0.355 O10 EU2 19 EU2 N13 N3 N 0 1 Y N N 9.681 8.313 43.780 0.458 0.142 -0.320 N13 EU2 20 EU2 C17 C16 C 0 1 Y N N 6.213 10.453 44.334 -4.157 -1.072 -0.826 C17 EU2 21 EU2 C18 C17 C 0 1 Y N N 5.039 9.800 44.653 -4.608 0.163 -0.415 C18 EU2 22 EU2 N20 N4 N 0 1 N N N 2.886 9.076 44.963 -5.784 2.148 0.173 N20 EU2 23 EU2 O22 O2 O 0 1 N N N 3.295 6.926 45.659 -4.001 3.328 0.934 O22 EU2 24 EU2 H25 H1 H 0 1 N N N 10.702 5.050 45.409 1.635 -3.364 0.471 H25 EU2 25 EU2 H27 H2 H 0 1 N N N 10.967 10.360 42.973 4.290 -0.481 -0.741 H27 EU2 26 EU2 H28 H3 H 0 1 N N N 13.647 9.810 41.639 4.631 1.446 -2.237 H28 EU2 27 EU2 H29 H4 H 0 1 N N N 13.321 10.769 43.123 4.693 2.545 -0.838 H29 EU2 28 EU2 H33 H5 H 0 1 N N N 10.242 11.627 40.778 6.415 0.450 2.204 H33 EU2 29 EU2 H32 H6 H 0 1 N N N 10.373 10.728 39.228 6.296 -0.653 0.812 H32 EU2 30 EU2 H34 H7 H 0 1 N N N 9.862 9.244 41.155 4.345 1.593 1.500 H34 EU2 31 EU2 H35 H8 H 0 1 N N N 11.426 8.844 40.369 4.046 -0.153 1.689 H35 EU2 32 EU2 H36 H9 H 0 1 N N N 8.318 10.277 44.033 -2.464 -2.356 -1.058 H36 EU2 33 EU2 H39 H10 H 0 1 N N N 3.516 10.988 45.630 -6.381 0.868 -1.391 H39 EU2 34 EU2 H38 H11 H 0 1 N N N 3.313 10.831 43.852 -6.642 0.225 0.255 H38 EU2 35 EU2 H41 H12 H 0 1 N N N 6.262 6.673 45.102 -1.664 1.517 0.592 H41 EU2 36 EU2 H26 H13 H 0 1 N N N 12.054 7.845 42.175 2.397 1.741 -0.643 H26 EU2 37 EU2 H30 H14 H 0 1 N N N 13.742 12.191 41.115 6.628 0.255 -1.417 H30 EU2 38 EU2 H31 H15 H 0 1 N N N 12.113 12.445 41.827 6.979 1.992 -1.583 H31 EU2 39 EU2 H37 H16 H 0 1 N N N 6.200 11.511 44.120 -4.855 -1.796 -1.220 H37 EU2 40 EU2 H40 H17 H 0 1 N N N 1.890 9.017 44.904 -6.484 2.803 0.317 H40 EU2 41 # 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 EU2 O10 C11 SING N N 1 EU2 O10 C9 SING N N 2 EU2 C11 C12 SING N N 3 EU2 C12 C7 SING N N 4 EU2 C9 C8 SING N N 5 EU2 C8 C7 SING N N 6 EU2 C7 N6 SING N N 7 EU2 N6 C5 SING N N 8 EU2 C5 N13 DOUB Y N 9 EU2 C5 N4 SING Y N 10 EU2 N13 C14 SING Y N 11 EU2 N4 C3 DOUB Y N 12 EU2 C16 C17 DOUB Y N 13 EU2 C16 C15 SING Y N 14 EU2 C17 C18 SING Y N 15 EU2 C14 C15 SING N N 16 EU2 C14 C2 DOUB Y N 17 EU2 C15 C24 DOUB Y N 18 EU2 C18 C19 SING N N 19 EU2 C18 C23 DOUB Y N 20 EU2 C19 N20 SING N N 21 EU2 C24 C23 SING Y N 22 EU2 C23 C21 SING N N 23 EU2 C3 C2 SING Y N 24 EU2 N20 C21 SING N N 25 EU2 C2 CL1 SING N N 26 EU2 C21 O22 DOUB N N 27 EU2 C3 H25 SING N N 28 EU2 C7 H27 SING N N 29 EU2 C8 H28 SING N N 30 EU2 C8 H29 SING N N 31 EU2 C11 H33 SING N N 32 EU2 C11 H32 SING N N 33 EU2 C12 H34 SING N N 34 EU2 C12 H35 SING N N 35 EU2 C16 H36 SING N N 36 EU2 C19 H39 SING N N 37 EU2 C19 H38 SING N N 38 EU2 C24 H41 SING N N 39 EU2 N6 H26 SING N N 40 EU2 C9 H30 SING N N 41 EU2 C9 H31 SING N N 42 EU2 C17 H37 SING N N 43 EU2 N20 H40 SING N N 44 # 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 EU2 InChI InChI 1.03 "InChI=1S/C17H17ClN4O2/c18-14-9-20-17(21-12-3-5-24-6-4-12)22-15(14)10-1-2-11-8-19-16(23)13(11)7-10/h1-2,7,9,12H,3-6,8H2,(H,19,23)(H,20,21,22)" EU2 InChIKey InChI 1.03 GIZKBEAJKWOWLS-UHFFFAOYSA-N EU2 SMILES_CANONICAL CACTVS 3.385 "Clc1cnc(NC2CCOCC2)nc1c3ccc4CNC(=O)c4c3" EU2 SMILES CACTVS 3.385 "Clc1cnc(NC2CCOCC2)nc1c3ccc4CNC(=O)c4c3" EU2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)NC2" EU2 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)NC2" # 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 EU2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-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 EU2 "Create component" 2018-04-13 RCSB EU2 "Initial release" 2018-05-30 RCSB #