data_9R1 # _chem_comp.id 9R1 _chem_comp.name "(2S)-2-aminooctanedioic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-01 _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 189.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9R1 _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 5VWY _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 9R1 N N N 0 1 N N N Y Y N -22.424 17.446 7.973 2.852 1.781 -0.206 N 9R1 1 9R1 CA CA C 0 1 N N S Y N N -21.185 18.189 8.039 2.842 0.437 0.387 CA 9R1 2 9R1 C C C 0 1 N N N Y N Y -20.058 17.585 7.206 4.131 -0.269 0.055 C 9R1 3 9R1 O O O 0 1 N N N Y N Y -19.373 18.268 6.444 4.805 0.110 -0.874 O 9R1 4 9R1 CB CB C 0 1 N N N N N N -20.739 18.315 9.477 1.664 -0.361 -0.178 CB 9R1 5 9R1 CG CG C 0 1 N N N N N N -19.537 19.244 9.587 0.351 0.286 0.265 CG 9R1 6 9R1 CD CD C 0 1 N N N N N N -18.995 19.418 10.989 -0.826 -0.512 -0.300 CD 9R1 7 9R1 CE CE C 0 1 N N N N N N -18.530 18.086 11.555 -2.140 0.135 0.142 CE 9R1 8 9R1 CZ CZ C 0 1 N N N N N N -18.220 18.236 13.014 -3.317 -0.662 -0.422 CZ 9R1 9 9R1 CN CN C 0 1 N N N N N N -17.025 19.129 13.269 -4.611 -0.025 0.014 CN 9R1 10 9R1 ON1 ON1 O 0 1 N N N N N N -15.904 18.876 12.773 -4.594 0.966 0.705 ON1 9R1 11 9R1 ON2 ON2 O 0 1 N N N N N N -17.184 20.129 13.997 -5.784 -0.558 -0.366 ON2 9R1 12 9R1 OXT O1 O 0 1 N Y N Y N Y -19.855 16.290 7.365 4.532 -1.317 0.792 O1 9R1 13 9R1 H H1 H 0 1 N N N Y Y N -23.114 17.897 8.539 3.581 2.349 0.198 H1 9R1 14 9R1 H2 H2 H 0 1 N Y N Y Y N -22.742 17.411 7.025 2.945 1.732 -1.210 H2 9R1 15 9R1 HA H4 H 0 1 N N N Y N N -21.368 19.204 7.658 2.740 0.518 1.469 H4 9R1 16 9R1 H5 H5 H 0 1 N N N N N N -21.566 18.722 10.078 1.718 -0.367 -1.266 H5 9R1 17 9R1 H6 H6 H 0 1 N N N N N N -20.463 17.321 9.858 1.708 -1.385 0.194 H6 9R1 18 9R1 H7 H7 H 0 1 N N N N N N -18.732 18.838 8.957 0.297 0.292 1.353 H7 9R1 19 9R1 H8 H8 H 0 1 N N N N N N -19.834 20.234 9.210 0.307 1.310 -0.107 H8 9R1 20 9R1 H9 H9 H 0 1 N N N N N N -18.145 20.116 10.963 -0.773 -0.518 -1.388 H9 9R1 21 9R1 H10 H10 H 0 1 N N N N N N -19.786 19.828 11.634 -0.783 -1.536 0.071 H10 9R1 22 9R1 H11 H11 H 0 1 N N N N N N -19.325 17.337 11.425 -2.194 0.141 1.231 H11 9R1 23 9R1 H12 H12 H 0 1 N N N N N N -17.626 17.758 11.021 -2.184 1.159 -0.229 H12 9R1 24 9R1 H13 H13 H 0 1 N N N N N N -19.097 18.669 13.517 -3.264 -0.668 -1.511 H13 9R1 25 9R1 H14 H14 H 0 1 N N N N N N -18.011 17.241 13.433 -3.274 -1.686 -0.051 H14 9R1 26 9R1 H15 H15 H 0 1 N N N N N N -16.361 20.596 14.078 -6.587 -0.113 -0.062 H15 9R1 27 9R1 HXT H16 H 0 1 N Y N Y N Y -19.131 16.013 6.816 5.366 -1.737 0.541 H16 9R1 28 # 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 9R1 O C DOUB N N 1 9R1 C CA SING N N 2 9R1 N CA SING N N 3 9R1 CA CB SING N N 4 9R1 CB CG SING N N 5 9R1 CG CD SING N N 6 9R1 CD CE SING N N 7 9R1 CE CZ SING N N 8 9R1 ON1 CN DOUB N N 9 9R1 CZ CN SING N N 10 9R1 CN ON2 SING N N 11 9R1 C OXT SING N N 12 9R1 N H SING N N 13 9R1 N H2 SING N N 14 9R1 CA HA SING N N 15 9R1 CB H5 SING N N 16 9R1 CB H6 SING N N 17 9R1 CG H7 SING N N 18 9R1 CG H8 SING N N 19 9R1 CD H9 SING N N 20 9R1 CD H10 SING N N 21 9R1 CE H11 SING N N 22 9R1 CE H12 SING N N 23 9R1 CZ H13 SING N N 24 9R1 CZ H14 SING N N 25 9R1 ON2 H15 SING N N 26 9R1 OXT HXT SING N N 27 # 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 9R1 SMILES ACDLabs 12.01 "NC(CCCCCC(O)=O)C(O)=O" 9R1 InChI InChI 1.03 "InChI=1S/C8H15NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)/t6-/m0/s1" 9R1 InChIKey InChI 1.03 YOFPFYYTUIARDI-LURJTMIESA-N 9R1 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCCC(O)=O)C(O)=O" 9R1 SMILES CACTVS 3.385 "N[CH](CCCCCC(O)=O)C(O)=O" 9R1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CC[C@@H](C(=O)O)N)CCC(=O)O" 9R1 SMILES "OpenEye OEToolkits" 2.0.6 "C(CCC(C(=O)O)N)CCC(=O)O" # 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 9R1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-aminooctanedioic acid" 9R1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyloctanedioic 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 9R1 "Create component" 2017-06-01 RCSB 9R1 "Initial release" 2017-11-15 RCSB 9R1 "Modify backbone" 2023-11-03 PDBE #