data_OUD # _chem_comp.id OUD _chem_comp.name "(3~{S})-3-azanyl-4-(carboxyamino)butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-10 _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 162.144 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OUD _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 5N14 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 OUD N N N 0 1 N N N Y Y N -0.851 -5.674 -9.725 0.634 1.247 0.823 N OUD 1 OUD CA CA C 0 1 N N S Y N N 0.587 -5.699 -10.046 0.594 0.143 -0.145 CA OUD 2 OUD C C C 0 1 N N N Y N Y 1.015 -2.605 -10.211 -3.116 -0.100 -0.072 C OUD 3 OUD O O O 0 1 N N N Y N Y 2.227 -2.592 -10.030 -3.341 -1.277 0.123 O OUD 4 OUD CB CB C 0 1 N N N N N N 1.086 -7.151 -10.230 1.753 -0.818 0.130 CB OUD 5 OUD CG CG C 0 1 N N N N N N 2.584 -7.211 -10.458 3.060 -0.113 -0.123 CG OUD 6 OUD OD1 OD1 O 0 1 N N N N N N 3.318 -7.336 -9.495 4.220 -0.766 0.055 OD1 OUD 7 OUD OD2 OD2 O 0 1 N N N N N N 2.981 -7.104 -11.598 3.066 1.039 -0.485 OD2 OUD 8 OUD CM CM C 0 1 N N N Y N N 0.881 -4.848 -11.308 -0.733 -0.606 -0.010 CM OUD 9 OUD N2 N2 N 0 1 N N N Y N N 0.451 -3.448 -11.185 -1.844 0.338 -0.155 N2 OUD 10 OUD H H1 H 0 1 N N N Y Y N -1.021 -6.227 -8.910 -0.082 1.930 0.623 H1 OUD 11 OUD H2 H2 H 0 1 N Y N Y Y N -1.138 -4.731 -9.554 0.551 0.903 1.768 H2 OUD 12 OUD HA HA H 0 1 N N N Y N N 1.143 -5.257 -9.206 0.685 0.542 -1.156 HA OUD 13 OUD HB3 HB3 H 0 1 N N N N N N 0.576 -7.595 -11.098 1.712 -1.148 1.168 HB3 OUD 14 OUD HB2 HB2 H 0 1 N N N N N N 0.841 -7.728 -9.326 1.672 -1.682 -0.530 HB2 OUD 15 OUD H4 H4 H 0 1 N N N N N N 4.223 -7.335 -9.784 5.033 -0.273 -0.119 H4 OUD 16 OUD HM3 HM3 H 0 1 N N N Y N N 0.356 -5.300 -12.162 -0.800 -1.368 -0.786 HM3 OUD 17 OUD HM2 HM2 H 0 1 N N N Y N N 1.965 -4.864 -11.494 -0.785 -1.080 0.970 HM2 OUD 18 OUD HN2 HN2 H 0 1 N N N Y N N -0.251 -3.091 -11.801 -1.664 1.278 -0.312 HN2 OUD 19 OUD OXT O1 O 0 1 N Y N Y N Y 0.233 -1.488 -9.876 -4.136 0.768 -0.206 O1 OUD 20 OUD HXT H3 H 0 1 N Y N Y N Y 0.790 -0.806 -9.521 -5.031 0.407 -0.138 H3 OUD 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 OUD OD2 CG DOUB N N 1 OUD CM N2 SING N N 2 OUD CM CA SING N N 3 OUD N2 C SING N N 4 OUD CG CB SING N N 5 OUD CG OD1 SING N N 6 OUD CB CA SING N N 7 OUD C O DOUB N N 8 OUD CA N SING N N 9 OUD N H SING N N 10 OUD N H2 SING N N 11 OUD CA HA SING N N 12 OUD CB HB3 SING N N 13 OUD CB HB2 SING N N 14 OUD OD1 H4 SING N N 15 OUD CM HM3 SING N N 16 OUD CM HM2 SING N N 17 OUD N2 HN2 SING N N 18 OUD C OXT SING N N 19 OUD OXT HXT SING N N 20 # 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 OUD InChI InChI 1.03 "InChI=1S/C5H10N2O4/c6-3(1-4(8)9)2-7-5(10)11/h3,7H,1-2,6H2,(H,8,9)(H,10,11)/t3-/m0/s1" OUD InChIKey InChI 1.03 KNPMIAWBJUCARG-VKHMYHEASA-N OUD SMILES_CANONICAL CACTVS 3.385 "N[C@H](CNC(O)=O)CC(O)=O" OUD SMILES CACTVS 3.385 "N[CH](CNC(O)=O)CC(O)=O" OUD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H](CNC(=O)O)N)C(=O)O" OUD SMILES "OpenEye OEToolkits" 2.0.6 "C(C(CNC(=O)O)N)C(=O)O" # _pdbx_chem_comp_identifier.comp_id OUD _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(3~{S})-3-azanyl-4-(carboxyamino)butanoic 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 OUD "Create component" 2017-02-10 EBI OUD "Initial release" 2017-04-12 RCSB OUD "Modify backbone" 2023-11-03 PDBE #