data_2BX # _chem_comp.id 2BX _chem_comp.name "[(2S)-5,5-dimethylmorpholin-2-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SCH50911 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 173.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2BX _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 4MR9 _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 2BX O1 O1 O 0 1 N N N -45.963 22.317 -27.287 2.563 -1.170 0.516 O1 2BX 1 2BX C1 C1 C 0 1 N N N -46.344 21.182 -26.959 2.834 -0.102 0.020 C1 2BX 2 2BX O2 O2 O 0 1 N N N -45.422 20.393 -26.439 4.087 0.148 -0.392 O2 2BX 3 2BX C2 C2 C 0 1 N N N -47.752 20.676 -27.134 1.764 0.947 -0.142 C2 2BX 4 2BX C3 C3 C 0 1 N N S -48.623 21.689 -27.877 0.437 0.410 0.398 C3 2BX 5 2BX C6 C6 C 0 1 N N N -49.783 20.977 -28.586 -0.621 1.514 0.344 C6 2BX 6 2BX N N N 0 1 N N N -50.867 21.926 -28.864 -1.912 0.971 0.791 N 2BX 7 2BX C5 C5 C 0 1 N N N -51.206 23.041 -27.966 -2.321 -0.161 -0.053 C5 2BX 8 2BX C8 C8 C 0 1 N N N -52.020 24.057 -28.766 -3.648 -0.726 0.458 C8 2BX 9 2BX C7 C7 C 0 1 N N N -52.032 22.558 -26.764 -2.491 0.314 -1.498 C7 2BX 10 2BX C4 C4 C 0 1 N N N -49.917 23.709 -27.462 -1.246 -1.249 0.004 C4 2BX 11 2BX O3 O3 O 0 1 N N N -49.032 22.695 -26.937 0.008 -0.695 -0.403 O3 2BX 12 2BX H1 H1 H 0 1 N N N -44.592 20.854 -26.406 4.738 -0.557 -0.271 H1 2BX 13 2BX H2 H2 H 0 1 N N N -48.190 20.487 -26.143 2.046 1.842 0.413 H2 2BX 14 2BX H3 H3 H 0 1 N N N -47.726 19.738 -27.708 1.654 1.194 -1.198 H3 2BX 15 2BX H4 H4 H 0 1 N N N -48.000 22.160 -28.651 0.570 0.081 1.429 H4 2BX 16 2BX H5 H5 H 0 1 N N N -50.163 20.171 -27.941 -0.325 2.334 0.999 H5 2BX 17 2BX H6 H6 H 0 1 N N N -49.422 20.550 -29.533 -0.714 1.880 -0.678 H6 2BX 18 2BX H7 H7 H 0 1 N N N -50.650 22.340 -29.748 -1.874 0.702 1.763 H7 2BX 19 2BX H9 H9 H 0 1 N N N -52.288 24.904 -28.118 -4.412 0.050 0.421 H9 2BX 20 2BX H10 H10 H 0 1 N N N -51.421 24.420 -29.615 -3.951 -1.566 -0.168 H10 2BX 21 2BX H11 H11 H 0 1 N N N -52.936 23.578 -29.142 -3.526 -1.066 1.487 H11 2BX 22 2BX H12 H12 H 0 1 N N N -52.269 23.413 -26.114 -1.544 0.715 -1.862 H12 2BX 23 2BX H13 H13 H 0 1 N N N -52.966 22.100 -27.121 -2.794 -0.525 -2.123 H13 2BX 24 2BX H14 H14 H 0 1 N N N -51.453 21.815 -26.196 -3.254 1.091 -1.537 H14 2BX 25 2BX H15 H15 H 0 1 N N N -49.424 24.233 -28.294 -1.163 -1.625 1.024 H15 2BX 26 2BX H16 H16 H 0 1 N N N -50.162 24.430 -26.669 -1.518 -2.065 -0.664 H16 2BX 27 # # 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 2BX N C6 SING N N 1 2BX N C5 SING N N 2 2BX C8 C5 SING N N 3 2BX C6 C3 SING N N 4 2BX C5 C4 SING N N 5 2BX C5 C7 SING N N 6 2BX C3 C2 SING N N 7 2BX C3 O3 SING N N 8 2BX C4 O3 SING N N 9 2BX O1 C1 DOUB N N 10 2BX C2 C1 SING N N 11 2BX C1 O2 SING N N 12 2BX O2 H1 SING N N 13 2BX C2 H2 SING N N 14 2BX C2 H3 SING N N 15 2BX C3 H4 SING N N 16 2BX C6 H5 SING N N 17 2BX C6 H6 SING N N 18 2BX N H7 SING N N 19 2BX C8 H9 SING N N 20 2BX C8 H10 SING N N 21 2BX C8 H11 SING N N 22 2BX C7 H12 SING N N 23 2BX C7 H13 SING N N 24 2BX C7 H14 SING N N 25 2BX C4 H15 SING N N 26 2BX C4 H16 SING N N 27 # # 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 2BX SMILES ACDLabs 12.01 "O=C(O)CC1OCC(NC1)(C)C" 2BX InChI InChI 1.03 "InChI=1S/C8H15NO3/c1-8(2)5-12-6(4-9-8)3-7(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1" 2BX InChIKey InChI 1.03 SEYCKMQSPUVYEF-LURJTMIESA-N 2BX SMILES_CANONICAL CACTVS 3.385 "CC1(C)CO[C@H](CN1)CC(O)=O" 2BX SMILES CACTVS 3.385 "CC1(C)CO[CH](CN1)CC(O)=O" 2BX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(CO[C@H](CN1)CC(=O)O)C" 2BX SMILES "OpenEye OEToolkits" 1.7.6 "CC1(COC(CN1)CC(=O)O)C" # # 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 2BX "SYSTEMATIC NAME" ACDLabs 12.01 "[(2S)-5,5-dimethylmorpholin-2-yl]acetic acid" 2BX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(2S)-5,5-dimethylmorpholin-2-yl]ethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2BX "Create component" 2013-09-19 RCSB 2BX "Initial release" 2013-12-11 RCSB 2BX "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2BX _pdbx_chem_comp_synonyms.name SCH50911 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##