data_5RM # _chem_comp.id 5RM _chem_comp.name "(5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(R)-MESOPRAM" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 265.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5RM _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 1XM6 _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 5RM O19 O19 O 0 1 N N N 50.780 2.203 -10.056 -3.743 -2.013 1.326 O19 5RM 1 5RM C4 C4 C 0 1 N N N 49.760 2.407 -9.401 -3.361 -1.036 0.715 C4 5RM 2 5RM O5 O5 O 0 1 N N N 48.967 1.292 -8.971 -2.364 -1.076 -0.177 O5 5RM 3 5RM N3 N3 N 0 1 N N N 49.497 3.440 -8.583 -3.902 0.181 0.867 N3 5RM 4 5RM C2 C2 C 0 1 N N N 48.457 3.137 -7.618 -3.205 1.126 -0.018 C2 5RM 5 5RM C1 C1 C 0 1 N N R 47.995 1.729 -8.029 -2.153 0.255 -0.730 C1 5RM 6 5RM C18 C18 C 0 1 N N N 48.049 0.721 -6.875 -2.395 0.253 -2.241 C18 5RM 7 5RM C6 C6 C 0 1 Y N N 46.608 1.726 -8.637 -0.761 0.742 -0.418 C6 5RM 8 5RM C7 C7 C 0 1 Y N N 45.509 2.174 -7.897 -0.527 2.092 -0.237 C7 5RM 9 5RM C8 C8 C 0 1 Y N N 44.227 2.161 -8.445 0.748 2.544 0.049 C8 5RM 10 5RM C9 C9 C 0 1 Y N N 44.025 1.660 -9.733 1.794 1.643 0.155 C9 5RM 11 5RM O10 O10 O 0 1 N N N 42.782 1.622 -10.310 3.049 2.085 0.438 O10 5RM 12 5RM C11 C11 C 0 1 N N N 41.583 2.114 -9.695 3.216 3.494 0.613 C11 5RM 13 5RM C12 C12 C 0 1 Y N N 45.115 1.207 -10.489 1.559 0.283 -0.027 C12 5RM 14 5RM C17 C17 C 0 1 Y N N 46.392 1.240 -9.927 0.278 -0.163 -0.308 C17 5RM 15 5RM O13 O13 O 0 1 N N N 44.889 0.746 -11.782 2.583 -0.606 0.076 O13 5RM 16 5RM C14 C14 C 0 1 N N N 45.910 0.197 -12.617 2.268 -1.985 -0.123 C14 5RM 17 5RM C15 C15 C 0 1 N N N 45.369 0.063 -14.039 3.537 -2.826 0.031 C15 5RM 18 5RM C16 C16 C 0 1 N N N 45.114 1.442 -14.596 3.199 -4.303 -0.183 C16 5RM 19 5RM H2 H2 H 0 1 N N N 48.843 3.152 -6.588 -3.899 1.554 -0.743 H2 5RM 20 5RM H181 H181 H 0 0 N N N 48.062 -0.301 -7.281 -3.417 -0.068 -2.444 H181 5RM 21 5RM H182 H182 H 0 0 N N N 48.960 0.891 -6.282 -2.245 1.258 -2.635 H182 5RM 22 5RM H183 H183 H 0 0 N N N 47.164 0.850 -6.234 -1.697 -0.433 -2.720 H183 5RM 23 5RM H7 H7 H 0 1 N N N 45.655 2.534 -6.889 -1.343 2.796 -0.320 H7 5RM 24 5RM H8 H8 H 0 1 N N N 43.391 2.538 -7.874 0.928 3.600 0.190 H8 5RM 25 5RM H111 H111 H 0 0 N N N 41.749 2.240 -8.615 4.261 3.711 0.832 H111 5RM 26 5RM H112 H112 H 0 0 N N N 41.314 3.083 -10.140 2.921 4.011 -0.301 H112 5RM 27 5RM H113 H113 H 0 0 N N N 40.766 1.396 -9.859 2.592 3.834 1.439 H113 5RM 28 5RM H17 H17 H 0 1 N N N 47.232 0.881 -10.503 0.092 -1.218 -0.446 H17 5RM 29 5RM H141 H141 H 0 0 N N N 46.786 0.862 -12.616 1.531 -2.300 0.616 H141 5RM 30 5RM H142 H142 H 0 0 N N N 46.209 -0.792 -12.238 1.860 -2.123 -1.125 H142 5RM 31 5RM H151 H151 H 0 0 N N N 46.105 -0.460 -14.667 4.273 -2.511 -0.708 H151 5RM 32 5RM H152 H152 H 0 0 N N N 44.432 -0.514 -14.029 3.945 -2.688 1.032 H152 5RM 33 5RM H161 H161 H 0 0 N N N 45.052 2.166 -13.770 4.103 -4.902 -0.073 H161 5RM 34 5RM H162 H162 H 0 0 N N N 45.937 1.723 -15.269 2.462 -4.618 0.557 H162 5RM 35 5RM H163 H163 H 0 0 N N N 44.167 1.442 -15.155 2.791 -4.441 -1.184 H163 5RM 36 5RM H18 H18 H 0 1 N N N 49.967 4.321 -8.634 -4.634 0.401 1.464 H18 5RM 37 5RM H19 H19 H 0 1 N N N 47.641 3.874 -7.622 -2.725 1.913 0.564 H19 5RM 38 # # 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 5RM O19 C4 DOUB N N 1 5RM C4 O5 SING N N 2 5RM C4 N3 SING N N 3 5RM O5 C1 SING N N 4 5RM N3 C2 SING N N 5 5RM C2 C1 SING N N 6 5RM C2 H2 SING N N 7 5RM C1 C18 SING N N 8 5RM C1 C6 SING N N 9 5RM C18 H181 SING N N 10 5RM C18 H182 SING N N 11 5RM C18 H183 SING N N 12 5RM C6 C7 DOUB Y N 13 5RM C6 C17 SING Y N 14 5RM C7 C8 SING Y N 15 5RM C7 H7 SING N N 16 5RM C8 C9 DOUB Y N 17 5RM C8 H8 SING N N 18 5RM C9 O10 SING N N 19 5RM C9 C12 SING Y N 20 5RM O10 C11 SING N N 21 5RM C11 H111 SING N N 22 5RM C11 H112 SING N N 23 5RM C11 H113 SING N N 24 5RM C12 C17 DOUB Y N 25 5RM C12 O13 SING N N 26 5RM C17 H17 SING N N 27 5RM O13 C14 SING N N 28 5RM C14 C15 SING N N 29 5RM C14 H141 SING N N 30 5RM C14 H142 SING N N 31 5RM C15 C16 SING N N 32 5RM C15 H151 SING N N 33 5RM C15 H152 SING N N 34 5RM C16 H161 SING N N 35 5RM C16 H162 SING N N 36 5RM C16 H163 SING N N 37 5RM N3 H18 SING N N 38 5RM C2 H19 SING N N 39 # # 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 5RM SMILES_CANONICAL CACTVS 3.352 "CCCOc1cc(ccc1OC)[C@]2(C)CNC(=O)O2" 5RM SMILES CACTVS 3.352 "CCCOc1cc(ccc1OC)[C]2(C)CNC(=O)O2" 5RM SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCCOc1cc(ccc1OC)[C@@]2(CNC(=O)O2)C" 5RM SMILES "OpenEye OEToolkits" 1.6.1 "CCCOc1cc(ccc1OC)C2(CNC(=O)O2)C" 5RM InChI InChI 1.03 "InChI=1S/C14H19NO4/c1-4-7-18-12-8-10(5-6-11(12)17-3)14(2)9-15-13(16)19-14/h5-6,8H,4,7,9H2,1-3H3,(H,15,16)/t14-/m0/s1" 5RM InChIKey InChI 1.03 PCCPERGCFKIYIS-AWEZNQCLSA-N # _pdbx_chem_comp_identifier.comp_id 5RM _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(5R)-5-(4-methoxy-3-propoxy-phenyl)-5-methyl-1,3-oxazolidin-2-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 5RM "Create component" 2004-11-17 RCSB 5RM "Modify aromatic_flag" 2011-06-04 RCSB 5RM "Modify descriptor" 2011-06-04 RCSB 5RM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5RM _pdbx_chem_comp_synonyms.name "(R)-MESOPRAM" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##