data_UVM # _chem_comp.id UVM _chem_comp.name "ethyl morpholine-4-carboxylate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-02 _chem_comp.pdbx_modified_date 2020-06-12 _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 159.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UVM _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 5RK7 _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 UVM C4 C1 C 0 1 N N N -17.377 13.819 25.050 -2.029 1.562 -0.305 C4 UVM 1 UVM C5 C2 C 0 1 N N N -18.103 13.356 27.361 -2.740 -0.720 -0.520 C5 UVM 2 UVM C6 C3 C 0 1 N N N -19.568 13.444 26.964 -1.606 -1.223 0.380 C6 UVM 3 UVM N N1 N 0 1 N N N -19.544 13.018 25.532 -0.518 -0.233 0.352 N UVM 4 UVM C C4 C 0 1 N N N -23.962 11.995 25.713 4.049 1.025 -0.177 C UVM 5 UVM O O1 O 0 1 N N N -21.598 12.024 25.882 1.734 0.317 0.081 O UVM 6 UVM C1 C5 C 0 1 N N N -22.676 11.258 25.319 3.078 -0.157 -0.194 C1 UVM 7 UVM C2 C6 C 0 1 N N N -20.572 12.289 25.010 0.753 -0.606 0.102 C2 UVM 8 UVM C3 C7 C 0 1 N N N -18.817 13.905 24.578 -0.858 1.176 0.605 C3 UVM 9 UVM O1 O2 O 0 1 N N N -20.612 11.947 23.860 1.014 -1.775 -0.104 O1 UVM 10 UVM O2 O3 O 0 1 N N N -17.289 14.116 26.457 -3.086 0.614 -0.140 O2 UVM 11 UVM H1 H1 H 0 1 N N N -16.997 12.802 24.870 -2.386 2.557 -0.038 H1 UVM 12 UVM H2 H2 H 0 1 N N N -16.768 14.543 24.488 -1.698 1.562 -1.344 H2 UVM 13 UVM H3 H3 H 0 1 N N N -17.784 12.303 27.337 -2.412 -0.729 -1.559 H3 UVM 14 UVM H4 H4 H 0 1 N N N -17.980 13.753 28.379 -3.610 -1.367 -0.407 H4 UVM 15 UVM H5 H5 H 0 1 N N N -19.946 14.472 27.066 -1.971 -1.338 1.401 H5 UVM 16 UVM H6 H6 H 0 1 N N N -20.185 12.764 27.570 -1.241 -2.181 0.010 H6 UVM 17 UVM H7 H7 H 0 1 N N N -24.832 11.456 25.310 5.058 0.670 -0.384 H7 UVM 18 UVM H8 H8 H 0 1 N N N -24.036 12.042 26.809 3.755 1.748 -0.938 H8 UVM 19 UVM H9 H9 H 0 1 N N N -23.940 13.015 25.302 4.025 1.501 0.804 H9 UVM 20 UVM H10 H10 H 0 1 N N N -22.677 10.238 25.731 3.102 -0.632 -1.175 H10 UVM 21 UVM H11 H11 H 0 1 N N N -22.582 11.211 24.224 3.372 -0.880 0.567 H11 UVM 22 UVM H12 H12 H 0 1 N N N -19.190 14.938 24.638 0.003 1.807 0.384 H12 UVM 23 UVM H13 H13 H 0 1 N N N -18.916 13.538 23.546 -1.147 1.302 1.649 H13 UVM 24 # # 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 UVM O1 C2 DOUB N N 1 UVM C3 C4 SING N N 2 UVM C3 N SING N N 3 UVM C2 N SING N N 4 UVM C2 O SING N N 5 UVM C4 O2 SING N N 6 UVM C1 C SING N N 7 UVM C1 O SING N N 8 UVM N C6 SING N N 9 UVM O2 C5 SING N N 10 UVM C6 C5 SING N N 11 UVM C4 H1 SING N N 12 UVM C4 H2 SING N N 13 UVM C5 H3 SING N N 14 UVM C5 H4 SING N N 15 UVM C6 H5 SING N N 16 UVM C6 H6 SING N N 17 UVM C H7 SING N N 18 UVM C H8 SING N N 19 UVM C H9 SING N N 20 UVM C1 H10 SING N N 21 UVM C1 H11 SING N N 22 UVM C3 H12 SING N N 23 UVM C3 H13 SING N N 24 # # 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 UVM SMILES ACDLabs 12.01 "C1OCCN(C(OCC)=O)C1" UVM InChI InChI 1.03 "InChI=1S/C7H13NO3/c1-2-11-7(9)8-3-5-10-6-4-8/h2-6H2,1H3" UVM InChIKey InChI 1.03 RTBBWCJKGBZVGL-UHFFFAOYSA-N UVM SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)N1CCOCC1" UVM SMILES CACTVS 3.385 "CCOC(=O)N1CCOCC1" UVM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)N1CCOCC1" UVM SMILES "OpenEye OEToolkits" 2.0.7 "CCOC(=O)N1CCOCC1" # # 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 UVM "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl morpholine-4-carboxylate" UVM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "ethyl morpholine-4-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UVM "Create component" 2020-06-02 RCSB UVM "Initial release" 2020-06-17 RCSB ##