data_EAR # _chem_comp.id EAR _chem_comp.name "ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxidanylidene-imidazo[1,2-a]pyrimidin-8-yl]ethanoate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-04 _chem_comp.pdbx_modified_date 2020-03-13 _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 345.780 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EAR _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 6LEH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 EAR N N1 N 0 1 N N N 14.753 38.481 15.359 2.384 -0.715 0.627 N EAR 1 EAR CA C1 C 0 1 N N N 15.854 39.004 14.507 2.824 0.578 1.157 CA EAR 2 EAR C C2 C 0 1 N N N 15.358 40.210 13.719 3.176 1.496 0.015 C EAR 3 EAR O O1 O 0 1 N N N 14.505 40.955 14.195 3.071 1.109 -1.125 O EAR 4 EAR CAA C3 C 0 1 N N N 14.063 41.552 11.209 4.398 4.946 -0.407 CAA EAR 5 EAR CAB C4 C 0 1 N N N 16.072 39.069 17.419 4.752 -1.468 0.718 CAB EAR 6 EAR CAF C5 C 0 1 Y N N 9.887 36.007 10.701 -4.030 1.508 0.460 CAF EAR 7 EAR CAG C6 C 0 1 Y N N 11.596 37.394 9.713 -4.827 -0.591 -0.390 CAG EAR 8 EAR CAH C7 C 0 1 Y N N 10.432 36.227 11.965 -2.741 1.017 0.479 CAH EAR 9 EAR CAI C8 C 0 1 Y N N 12.153 37.590 10.978 -3.539 -1.088 -0.385 CAI EAR 10 EAR CAJ C9 C 0 1 N N N 13.765 37.996 17.499 2.895 -2.900 -0.078 CAJ EAR 11 EAR CAK C10 C 0 1 Y N N 11.680 37.020 14.565 -0.723 -2.063 -0.312 CAK EAR 12 EAR CAL C11 C 0 1 N N N 15.482 41.646 11.791 3.928 3.570 -0.885 CAL EAR 13 EAR CAQ C12 C 0 1 Y N N 10.466 36.588 9.581 -5.072 0.706 0.027 CAQ EAR 14 EAR CAR C13 C 0 1 N N N 14.826 38.490 16.745 3.296 -1.706 0.411 CAR EAR 15 EAR CAS C14 C 0 1 Y N N 11.556 37.042 12.105 -2.487 -0.286 0.055 CAS EAR 16 EAR CAT C15 C 0 1 Y N N 12.143 37.308 13.346 -1.103 -0.818 0.072 CAT EAR 17 EAR CAU C16 C 0 1 N N N 12.645 37.470 16.857 1.529 -3.121 -0.352 CAU EAR 18 EAR CAV C17 C 0 1 Y N N 13.634 37.969 14.736 1.049 -0.927 0.354 CAV EAR 19 EAR NAN N2 N 0 1 Y N N 13.352 37.837 13.472 -0.002 -0.149 0.473 NAN EAR 20 EAR NAX N3 N 0 1 Y N N 12.580 37.453 15.455 0.636 -2.136 -0.136 NAX EAR 21 EAR OAD O2 O 0 1 N N N 11.708 37.024 17.515 1.158 -4.198 -0.784 OAD EAR 22 EAR OAO O3 O 0 1 N N N 15.960 40.497 12.546 3.607 2.742 0.264 OAO EAR 23 EAR CL CL1 CL 0 0 N N N 9.774 36.309 8.014 -6.693 1.329 0.007 CL EAR 24 EAR H1 H1 H 0 1 N N N 16.182 38.220 13.809 2.020 1.022 1.745 H1 EAR 25 EAR H2 H2 H 0 1 N N N 16.699 39.305 15.144 3.700 0.433 1.790 H2 EAR 26 EAR H3 H3 H 0 1 N N N 13.827 42.479 10.666 3.605 5.419 0.172 H3 EAR 27 EAR H4 H4 H 0 1 N N N 14.006 40.698 10.518 5.285 4.830 0.217 H4 EAR 28 EAR H5 H5 H 0 1 N N N 13.340 41.412 12.026 4.639 5.567 -1.269 H5 EAR 29 EAR H6 H6 H 0 1 N N N 15.965 38.998 18.511 4.957 -1.755 1.750 H6 EAR 30 EAR H7 H7 H 0 1 N N N 16.959 38.501 17.100 5.367 -2.067 0.046 H7 EAR 31 EAR H8 H8 H 0 1 N N N 16.188 40.124 17.130 4.985 -0.412 0.581 H8 EAR 32 EAR H9 H9 H 0 1 N N N 9.012 35.383 10.593 -4.228 2.517 0.789 H9 EAR 33 EAR H10 H10 H 0 1 N N N 12.036 37.862 8.845 -5.642 -1.212 -0.731 H10 EAR 34 EAR H11 H11 H 0 1 N N N 9.985 35.768 12.834 -1.929 1.642 0.820 H11 EAR 35 EAR H12 H12 H 0 1 N N N 13.056 38.173 11.081 -3.347 -2.096 -0.722 H12 EAR 36 EAR H13 H13 H 0 1 N N N 13.810 38.020 18.578 3.616 -3.686 -0.250 H13 EAR 37 EAR H14 H14 H 0 1 N N N 10.747 36.526 14.792 -1.367 -2.846 -0.685 H14 EAR 38 EAR H15 H15 H 0 1 N N N 16.176 41.805 10.952 3.042 3.686 -1.509 H15 EAR 39 EAR H16 H16 H 0 1 N N N 15.510 42.519 12.460 4.721 3.097 -1.464 H16 EAR 40 # # 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 EAR CL CAQ SING N N 1 EAR CAQ CAG DOUB Y N 2 EAR CAQ CAF SING Y N 3 EAR CAG CAI SING Y N 4 EAR CAF CAH DOUB Y N 5 EAR CAI CAS DOUB Y N 6 EAR CAA CAL SING N N 7 EAR CAL OAO SING N N 8 EAR CAH CAS SING Y N 9 EAR CAS CAT SING N N 10 EAR OAO C SING N N 11 EAR CAT NAN SING Y N 12 EAR CAT CAK DOUB Y N 13 EAR NAN CAV DOUB Y N 14 EAR C O DOUB N N 15 EAR C CA SING N N 16 EAR CA N SING N N 17 EAR CAK NAX SING Y N 18 EAR CAV N SING N N 19 EAR CAV NAX SING Y N 20 EAR N CAR SING N N 21 EAR NAX CAU SING N N 22 EAR CAR CAB SING N N 23 EAR CAR CAJ DOUB N N 24 EAR CAU CAJ SING N N 25 EAR CAU OAD DOUB N N 26 EAR CA H1 SING N N 27 EAR CA H2 SING N N 28 EAR CAA H3 SING N N 29 EAR CAA H4 SING N N 30 EAR CAA H5 SING N N 31 EAR CAB H6 SING N N 32 EAR CAB H7 SING N N 33 EAR CAB H8 SING N N 34 EAR CAF H9 SING N N 35 EAR CAG H10 SING N N 36 EAR CAH H11 SING N N 37 EAR CAI H12 SING N N 38 EAR CAJ H13 SING N N 39 EAR CAK H14 SING N N 40 EAR CAL H15 SING N N 41 EAR CAL H16 SING N N 42 # # 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 EAR InChI InChI 1.03 "InChI=1S/C17H16ClN3O3/c1-3-24-16(23)10-20-11(2)8-15(22)21-9-14(19-17(20)21)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3" EAR InChIKey InChI 1.03 RLGJDVZNHWILQI-UHFFFAOYSA-N EAR SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)cc3)C" EAR SMILES CACTVS 3.385 "CCOC(=O)CN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)cc3)C" EAR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)CN1c2nc(cn2C(=O)C=C1C)c3ccc(cc3)Cl" EAR SMILES "OpenEye OEToolkits" 2.0.7 "CCOC(=O)CN1c2nc(cn2C(=O)C=C1C)c3ccc(cc3)Cl" # _pdbx_chem_comp_identifier.comp_id EAR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxidanylidene-imidazo[1,2-a]pyrimidin-8-yl]ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EAR "Create component" 2019-12-04 PDBJ EAR "Initial release" 2020-03-18 RCSB ##