data_73P # _chem_comp.id 73P _chem_comp.name "(2~{S})-6-azanyl-2-(carboxyamino)hexanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-19 _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 190.197 _chem_comp.one_letter_code K _chem_comp.three_letter_code 73P _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 5LRJ _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 73P C1 C1 C 0 1 N N N N N N 27.368 -2.266 0.152 4.116 -0.660 0.278 C1 73P 1 73P C9 C9 C 0 1 N N N N N N 24.912 -2.425 3.168 0.650 0.950 -0.189 C9 73P 2 73P C12 C12 C 0 1 N N S N N N 23.399 -2.257 3.327 -0.744 0.498 0.249 C12 73P 3 73P C20 C20 C 0 1 N N N N N N 22.658 -3.257 2.433 -1.749 1.570 -0.087 C20 73P 4 73P N N23 N 0 1 N N N Y Y N 23.035 -2.335 4.750 -1.099 -0.740 -0.450 N23 73P 5 73P C C25 C 0 1 N N N Y N Y 21.776 -2.274 5.197 -1.994 -1.588 0.094 C25 73P 6 73P O O26 O 0 1 N N N Y N Y 20.824 -2.251 4.429 -2.507 -1.327 1.164 O26 73P 7 73P O22 O22 O 0 1 N N N N N N 22.047 -2.857 1.443 -2.666 1.325 -0.834 O22 73P 8 73P O21 O21 O 0 1 N N N N N N 22.667 -4.462 2.679 -1.624 2.797 0.443 O21 73P 9 73P C6 C6 C 0 1 N N N N N N 25.380 -2.226 1.723 1.686 -0.081 0.264 C6 73P 10 73P C5 C5 C 0 1 N N N N N N 26.890 -2.439 1.596 3.080 0.371 -0.174 C5 73P 11 73P N1 N1 N 0 1 N N N N N N 26.733 -3.273 -0.710 5.455 -0.227 -0.142 N1 73P 12 73P H1 H1 H 0 1 N N N N N N 28.460 -2.389 0.112 4.088 -0.751 1.364 H1 73P 13 73P H6 H2 H 0 1 N N N N N N 27.099 -1.260 -0.203 3.889 -1.626 -0.173 H2 73P 14 73P H3 H3 H 0 1 N N N N N N 25.189 -3.439 3.491 0.678 1.041 -1.275 H3 73P 15 73P H4 H4 H 0 1 N N N N N N 25.417 -1.685 3.807 0.878 1.916 0.263 H4 73P 16 73P H5 H5 H 0 1 N N N N N N 23.144 -1.249 2.967 -0.748 0.322 1.325 H5 73P 17 73P H H6 H 0 1 N N N Y Y N 23.770 -2.439 5.420 -0.689 -0.949 -1.304 H6 73P 18 73P H8 H8 H 0 1 N N N N N N 22.165 -4.924 2.018 -2.292 3.451 0.198 H8 73P 19 73P H9 H9 H 0 1 N N N N N N 25.134 -1.202 1.404 1.658 -0.172 1.350 H9 73P 20 73P H10 H10 H 0 1 N N N N N N 24.860 -2.947 1.075 1.459 -1.047 -0.187 H10 73P 21 73P H11 H11 H 0 1 N N N N N N 27.136 -3.457 1.933 3.308 1.336 0.277 H11 73P 22 73P H12 H12 H 0 1 N N N N N N 27.408 -1.707 2.233 3.109 0.461 -1.260 H12 73P 23 73P H13 H13 H 0 1 N N N N N N 27.050 -3.154 -1.651 6.158 -0.891 0.145 H13 73P 24 73P H14 H14 H 0 1 N N N N N N 26.977 -4.188 -0.389 5.489 -0.073 -1.139 H14 73P 25 73P OXT OXT O 0 1 N Y N Y N Y 21.606 -2.349 6.518 -2.319 -2.726 -0.548 OXT 73P 26 73P HXT H7 H 0 1 N Y N Y N Y 20.678 -2.378 6.717 -2.966 -3.303 -0.119 H7 73P 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 73P N1 C1 SING N N 1 73P C1 C5 SING N N 2 73P O22 C20 DOUB N N 3 73P C5 C6 SING N N 4 73P C6 C9 SING N N 5 73P C20 O21 SING N N 6 73P C20 C12 SING N N 7 73P C9 C12 SING N N 8 73P C12 N SING N N 9 73P O C DOUB N N 10 73P N C SING N N 11 73P C1 H1 SING N N 12 73P C1 H6 SING N N 13 73P C9 H3 SING N N 14 73P C9 H4 SING N N 15 73P C12 H5 SING N N 16 73P N H SING N N 17 73P O21 H8 SING N N 18 73P C6 H9 SING N N 19 73P C6 H10 SING N N 20 73P C5 H11 SING N N 21 73P C5 H12 SING N N 22 73P N1 H13 SING N N 23 73P N1 H14 SING N N 24 73P C OXT SING N N 25 73P OXT HXT SING N N 26 # 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 73P InChI InChI 1.03 "InChI=1S/C7H14N2O4/c8-4-2-1-3-5(6(10)11)9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1" 73P InChIKey InChI 1.03 FRLGFEJDRMTGHL-YFKPBYRVSA-N 73P SMILES_CANONICAL CACTVS 3.385 "NCCCC[C@H](NC(O)=O)C(O)=O" 73P SMILES CACTVS 3.385 "NCCCC[CH](NC(O)=O)C(O)=O" 73P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C(CCN)C[C@@H](C(=O)O)NC(=O)O" 73P SMILES "OpenEye OEToolkits" 2.0.5 "C(CCN)CC(C(=O)O)NC(=O)O" # _pdbx_chem_comp_identifier.comp_id 73P _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "(2~{S})-6-azanyl-2-(carboxyamino)hexanoic 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 73P "Create component" 2016-08-19 EBI 73P "Initial release" 2016-09-21 RCSB 73P "Other modification" 2018-10-29 EBI 73P "Modify backbone" 2023-11-03 PDBE #