data_00E # _chem_comp.id 00E _chem_comp.name "morpholin-4-ylacetic acid" _chem_comp.type "PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-27 _chem_comp.pdbx_modified_date 2023-11-03 _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 145.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 00E _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 3LIX _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 00E C C C 0 1 N N N Y N Y 25.692 27.292 28.552 2.221 0.020 0.086 C 00E 1 00E O O O 0 1 N N N Y N Y 24.979 27.855 29.664 1.955 1.045 0.668 O1 00E 2 00E CA CA C 0 1 N N N N N N 26.453 26.104 29.153 1.121 -0.934 -0.301 CA 00E 3 00E NB NB N 0 1 N N N N N N 27.755 26.650 29.782 -0.172 -0.394 0.137 NB 00E 4 00E OZ OZ O 0 1 N N N N N N 28.884 29.358 30.505 -2.848 0.396 -0.191 OZ 00E 5 00E CD1 CD1 C 0 1 N N N N N N 27.460 27.348 31.124 -1.239 -1.395 -0.008 CD1 00E 6 00E CD2 CD2 C 0 1 N N N N N N 28.490 27.543 28.749 -0.507 0.834 -0.599 CD2 00E 7 00E CE1 CE1 C 0 1 N N N N N N 28.539 28.334 31.587 -2.554 -0.812 0.515 CE1 00E 8 00E CE2 CE2 C 0 1 N N N N N N 29.416 28.661 29.252 -1.830 1.395 -0.071 CE2 00E 9 00E OXT OXT O 0 1 N Y N Y N Y 25.654 27.782 27.209 3.497 -0.266 -0.220 O 00E 10 00E HAA HAA H 0 1 N N N N N N 25.839 25.613 29.922 1.114 -1.060 -1.384 HAA 00E 11 00E HAB HAB H 0 1 N N N N N N 26.691 25.372 28.367 1.292 -1.899 0.176 HAB 00E 12 00E HD1 HD1 H 0 1 N N N N N N 26.520 27.909 31.011 -1.350 -1.659 -1.059 HD1 00E 13 00E HD1A HD1A H 0 0 N N N N N N 27.366 26.568 31.894 -0.982 -2.286 0.566 HD1A 00E 14 00E HD2 HD2 H 0 1 N N N N N N 29.117 26.869 28.147 0.283 1.571 -0.457 HD2 00E 15 00E HD2A HD2A H 0 0 N N N N N N 27.708 28.034 28.151 -0.607 0.606 -1.660 HD2A 00E 16 00E HE1 HE1 H 0 1 N N N N N N 29.448 27.768 31.837 -2.460 -0.599 1.579 HE1 00E 17 00E HE1A HE1A H 0 0 N N N N N N 28.168 28.871 32.473 -3.359 -1.530 0.357 HE1A 00E 18 00E HE2 HE2 H 0 1 N N N N N N 30.394 28.218 29.491 -2.112 2.273 -0.652 HE2 00E 19 00E HE2A HE2A H 0 0 N N N N N N 29.516 29.412 28.455 -1.715 1.673 0.977 HE2A 00E 20 00E HXT HXT H 0 1 N Y N Y N Y 25.083 28.540 27.164 4.168 0.376 0.050 HO 00E 21 # 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 00E C CA SING N N 1 00E C O DOUB N N 2 00E CA NB SING N N 3 00E NB CD1 SING N N 4 00E OZ CE1 SING N N 5 00E CD1 CE1 SING N N 6 00E CD2 NB SING N N 7 00E CD2 CE2 SING N N 8 00E CE2 OZ SING N N 9 00E C OXT SING N N 10 00E CA HAA SING N N 11 00E CA HAB SING N N 12 00E CD1 HD1 SING N N 13 00E CD1 HD1A SING N N 14 00E CD2 HD2 SING N N 15 00E CD2 HD2A SING N N 16 00E CE1 HE1 SING N N 17 00E CE1 HE1A SING N N 18 00E CE2 HE2 SING N N 19 00E CE2 HE2A SING N N 20 00E OXT HXT SING N N 21 # 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 00E SMILES ACDLabs 12.01 "O=C(O)CN1CCOCC1" 00E SMILES_CANONICAL CACTVS 3.370 "OC(=O)CN1CCOCC1" 00E SMILES CACTVS 3.370 "OC(=O)CN1CCOCC1" 00E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1COCCN1CC(=O)O" 00E SMILES "OpenEye OEToolkits" 1.7.0 "C1COCCN1CC(=O)O" 00E InChI InChI 1.03 "InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)" 00E InChIKey InChI 1.03 VIWZVFVJPXTXPA-UHFFFAOYSA-N # 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 00E "SYSTEMATIC NAME" ACDLabs 12.01 "morpholin-4-ylacetic acid" 00E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-morpholin-4-ylethanoic 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 00E "Create component" 2010-04-27 RCSB 00E "Modify descriptor" 2011-06-04 RCSB 00E "Modify backbone" 2023-11-03 PDBE #