data_73C # _chem_comp.id 73C _chem_comp.name "(2~{S})-2-azanyl-3-butoxy-propanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 N O3" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-22 _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 161.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 73C _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 5EEL _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 73C N N N 0 1 N N N Y Y N 18.998 16.105 60.785 -1.789 1.788 -0.221 N 73C 1 73C CA CA C 0 1 N N S Y N N 18.246 17.108 60.022 -1.803 0.343 -0.482 CA 73C 2 73C C C C 0 1 N N N Y N Y 18.206 18.492 60.669 -3.112 -0.240 -0.014 C 73C 3 73C O O O 0 1 N N N Y N Y 17.112 19.077 60.815 -3.786 0.359 0.791 O 73C 4 73C CB CB C 0 1 N N N N N N 16.801 16.641 59.799 -0.650 -0.322 0.271 CB 73C 5 73C OG OG O 0 1 N N N N N N 16.744 15.400 59.126 0.594 0.145 -0.254 OG 73C 6 73C C1 C1 C 0 1 N N N N N N 15.453 14.878 59.233 1.742 -0.419 0.384 C1 73C 7 73C C2 C2 C 0 1 N N N N N N 15.200 14.564 60.653 3.011 0.150 -0.255 C2 73C 8 73C C3 C3 C 0 1 N N N N N N 14.021 14.703 61.216 4.240 -0.453 0.427 C3 73C 9 73C C4 C4 C 0 1 N N N N N N 13.833 14.619 62.676 5.509 0.115 -0.212 C4 73C 10 73C OXT O1 O 0 1 N Y N Y N Y 19.313 19.301 61.020 -3.528 -1.424 -0.490 O1 73C 11 73C H H1 H 0 1 N N N Y Y N 19.936 16.424 60.922 -1.894 1.979 0.764 H1 73C 12 73C H2 H2 H 0 1 N Y N Y Y N 18.561 15.965 61.673 -0.950 2.214 -0.585 H2 73C 13 73C HA H4 H 0 1 N N N Y N N 18.716 17.216 59.033 -1.689 0.166 -1.552 H4 73C 14 73C H5 H5 H 0 1 N N N N N N 16.273 17.396 59.198 -0.715 -0.071 1.330 H5 73C 15 73C H6 H6 H 0 1 N N N N N N 16.306 16.538 60.776 -0.713 -1.404 0.150 H6 73C 16 73C H7 H7 H 0 1 N N N N N N 14.721 15.619 58.879 1.727 -0.169 1.445 H7 73C 17 73C H8 H8 H 0 1 N N N N N N 15.370 13.963 58.628 1.729 -1.502 0.265 H8 73C 18 73C H9 H9 H 0 1 N N N N N N 15.476 13.507 60.784 3.026 -0.100 -1.316 H9 73C 19 73C H10 H10 H 0 1 N N N N N N 13.652 15.695 60.916 4.225 -0.204 1.488 H10 73C 20 73C H11 H11 H 0 1 N N N N N N 12.770 14.765 62.918 6.385 -0.315 0.275 H11 73C 21 73C H12 H12 H 0 1 N N N N N N 14.157 13.630 63.031 5.524 -0.134 -1.273 H12 73C 22 73C H13 H13 H 0 1 N Y N N N N 14.432 15.400 63.168 5.522 1.198 -0.093 H13 73C 23 73C HXT H14 H 0 1 N Y N Y N Y 19.005 20.153 61.306 -4.374 -1.757 -0.160 H14 73C 24 73C H3 H3 H 0 1 N N N N N N 15.889 15.197 61.231 3.024 1.233 -0.136 H3 73C 25 73C H15 H15 H 0 1 N N N N N N 13.378 13.925 60.778 4.227 -1.537 0.308 H15 73C 26 # 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 73C OG C1 SING N N 1 73C OG CB SING N N 2 73C C1 C2 SING N N 3 73C CB CA SING N N 4 73C CA C SING N N 5 73C CA N SING N N 6 73C C2 C3 SING N N 7 73C C O DOUB N N 8 73C C3 C4 SING N N 9 73C C OXT SING N N 10 73C N H SING N N 11 73C N H2 SING N N 12 73C CA HA SING N N 13 73C CB H5 SING N N 14 73C CB H6 SING N N 15 73C C1 H7 SING N N 16 73C C1 H8 SING N N 17 73C C2 H9 SING N N 18 73C C3 H10 SING N N 19 73C C4 H11 SING N N 20 73C C4 H12 SING N N 21 73C C4 H13 SING N N 22 73C OXT HXT SING N N 23 73C C2 H3 SING N N 24 73C C3 H15 SING N N 25 # 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 73C InChI InChI 1.03 "InChI=1S/C7H15NO3/c1-2-3-4-11-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1" 73C InChIKey InChI 1.03 BVQOXKZMEATPAE-LURJTMIESA-N 73C SMILES_CANONICAL CACTVS 3.385 "CCCCOC[C@H](N)C(O)=O" 73C SMILES CACTVS 3.385 "CCCCOC[CH](N)C(O)=O" 73C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCOC[C@@H](C(=O)O)N" 73C SMILES "OpenEye OEToolkits" 2.0.4 "CCCCOCC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id 73C _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-3-butoxy-propanoic 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 73C "Create component" 2015-12-22 RCSB 73C "Initial release" 2016-06-15 RCSB 73C "Modify backbone" 2023-11-03 PDBE #