data_OUE # _chem_comp.id OUE _chem_comp.name "(4~{S})-4-azanyl-5-(carboxyamino)pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 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 176.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OUE _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 OUE N N N 0 1 N N N Y Y N 0.230 -1.490 -9.878 0.093 1.609 -0.711 N OUE 1 OUE CA CA C 0 1 N N S Y N N 0.702 -0.412 -9.000 0.017 0.495 0.244 CA OUE 2 OUE C C C 0 1 N N N Y N Y -0.487 -1.547 -5.942 3.661 -0.222 0.057 C OUE 3 OUE O O O 0 1 N N N Y N Y 0.543 -1.049 -5.516 3.727 -1.416 -0.158 O OUE 4 OUE CB CB C 0 1 N N N N N N 1.137 0.768 -9.901 -1.263 -0.305 -0.007 CB OUE 5 OUE CG CG C 0 1 N N N N N N 1.713 1.990 -9.157 -2.480 0.571 0.297 CG OUE 6 OUE CD CD C 0 1 N N N N N N 2.031 3.076 -10.161 -3.740 -0.217 0.050 CD OUE 7 OUE OE1 OE1 O 0 1 N N N N N N 3.180 3.195 -10.530 -4.939 0.353 0.252 OE1 OUE 8 OUE OE2 OE2 O 0 1 N N N N N N 1.094 3.674 -10.639 -3.672 -1.362 -0.330 OE2 OUE 9 OUE CM CM C 0 1 N N N Y N N -0.396 -0.035 -7.977 1.232 -0.417 0.061 CM OUE 10 OUE N2 N2 N 0 1 N N N Y N N -0.908 -1.208 -7.241 2.459 0.374 0.183 N2 OUE 11 OUE H2 H1 H 0 1 N Y N Y Y N -0.059 -2.270 -9.323 0.104 1.271 -1.661 H1 OUE 12 OUE H H H 0 1 N N N Y Y N -0.543 -1.163 -10.421 -0.664 2.260 -0.567 H OUE 13 OUE HA HA H 0 1 N N N Y N N 1.584 -0.761 -8.443 0.007 0.887 1.261 HA OUE 14 OUE HB3 HB3 H 0 1 N N N N N N 0.258 1.101 -10.472 -1.295 -0.623 -1.049 HB3 OUE 15 OUE HB2 HB2 H 0 1 N N N N N N 1.907 0.399 -10.595 -1.276 -1.182 0.641 HB2 OUE 16 OUE HG3 HG3 H 0 1 N N N N N N 2.631 1.699 -8.626 -2.448 0.889 1.339 HG3 OUE 17 OUE HG2 HG2 H 0 1 N N N N N N 0.973 2.363 -8.433 -2.467 1.448 -0.351 HG2 OUE 18 OUE H4 H4 H 0 1 N N N N N N 3.221 3.823 -11.242 -5.719 -0.192 0.080 H4 OUE 19 OUE HM2 HM2 H 0 1 N N N Y N N 0.025 0.679 -7.254 1.223 -1.193 0.826 HM2 OUE 20 OUE HM3 HM3 H 0 1 N N N Y N N -1.232 0.437 -8.514 1.195 -0.879 -0.925 HM3 OUE 21 OUE HN2 HN2 H 0 1 N N N Y N N -1.587 -1.790 -7.688 2.406 1.328 0.355 HN2 OUE 22 OUE OXT O1 O 0 1 N Y N Y N Y -0.833 -2.857 -5.538 4.789 0.505 0.169 O1 OUE 23 OUE HXT H2 H 0 1 N Y N Y N Y -0.168 -3.193 -4.948 5.627 0.033 0.072 H2 OUE 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 OUE OE2 CD DOUB N N 1 OUE OE1 CD SING N N 2 OUE CD CG SING N N 3 OUE CB CG SING N N 4 OUE CB CA SING N N 5 OUE N CA SING N N 6 OUE CA CM SING N N 7 OUE CM N2 SING N N 8 OUE N2 C SING N N 9 OUE C O DOUB N N 10 OUE N H2 SING N N 11 OUE N H SING N N 12 OUE CA HA SING N N 13 OUE CB HB3 SING N N 14 OUE CB HB2 SING N N 15 OUE CG HG3 SING N N 16 OUE CG HG2 SING N N 17 OUE OE1 H4 SING N N 18 OUE CM HM2 SING N N 19 OUE CM HM3 SING N N 20 OUE N2 HN2 SING N N 21 OUE C OXT SING N N 22 OUE OXT HXT SING N N 23 # 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 OUE InChI InChI 1.03 "InChI=1S/C6H12N2O4/c7-4(1-2-5(9)10)3-8-6(11)12/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/t4-/m0/s1" OUE InChIKey InChI 1.03 OFEONCRDIBQIKF-BYPYZUCNSA-N OUE SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCC(O)=O)CNC(O)=O" OUE SMILES CACTVS 3.385 "N[CH](CCC(O)=O)CNC(O)=O" OUE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CC(=O)O)[C@@H](CNC(=O)O)N" OUE SMILES "OpenEye OEToolkits" 2.0.6 "C(CC(=O)O)C(CNC(=O)O)N" # _pdbx_chem_comp_identifier.comp_id OUE _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 "(4~{S})-4-azanyl-5-(carboxyamino)pentanoic 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 OUE "Create component" 2017-02-10 EBI OUE "Initial release" 2017-04-12 RCSB OUE "Modify backbone" 2023-11-03 PDBE #