data_R6E # _chem_comp.id R6E _chem_comp.name "(2~{R})-2-azanyl-2-ethyl-octanoic acid" _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H21 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-03 _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 187.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R6E _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 6RLZ _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 R6E N N N 0 1 N N N Y Y N -33.268 27.662 52.712 1.548 -1.391 1.240 N R6E 1 R6E CA CA C 0 1 N N R Y N N -33.175 28.706 51.698 1.594 -0.218 0.357 CA R6E 2 R6E C C C 0 1 N N N Y N Y -33.596 28.103 50.355 2.838 -0.277 -0.492 C R6E 3 R6E O O O 0 1 N N N Y N Y -34.786 28.630 49.847 2.814 0.132 -1.629 O R6E 4 R6E CB CB C 0 1 N N N N N N -34.035 29.897 52.116 0.360 -0.211 -0.547 CB R6E 5 R6E CB2 CB2 C 0 1 N N N N N N -31.736 29.212 51.573 1.615 1.057 1.202 CB2 R6E 6 R6E CG CG C 0 1 N N N N N N -35.169 30.197 51.150 -0.903 -0.151 0.315 CG R6E 7 R6E CG2 CG2 C 0 1 N N N N N N -31.577 30.194 50.409 1.663 2.278 0.282 CG2 R6E 8 R6E CD CD C 0 1 N N N N N N -36.371 30.803 51.853 -2.137 -0.145 -0.588 CD R6E 9 R6E CE CE C 0 1 N N N N N N -36.963 29.888 52.915 -3.400 -0.084 0.274 CE R6E 10 R6E CZ CZ C 0 1 N N N N N N -38.468 29.748 52.731 -4.635 -0.078 -0.630 CZ R6E 11 R6E CH CH C 0 1 N N N N N N -38.903 28.289 52.764 -5.897 -0.018 0.232 CH R6E 12 R6E H H1 H 0 1 N N N Y Y N -32.997 28.034 53.600 1.534 -2.246 0.705 H1 R6E 13 R6E H2 H2 H 0 1 N Y N Y Y N -34.210 27.330 52.763 2.319 -1.384 1.891 H2 R6E 14 R6E H7 H7 H 0 1 N N N N N N -33.390 30.786 52.182 0.394 0.659 -1.202 H7 R6E 15 R6E H8 H8 H 0 1 N N N N N N -34.468 29.684 53.105 0.345 -1.120 -1.149 H8 R6E 16 R6E H9 H9 H 0 1 N N N N N N -31.070 28.353 51.407 0.715 1.100 1.816 H9 R6E 17 R6E H10 H10 H 0 1 N N N N N N -31.455 29.719 52.508 2.494 1.052 1.846 H10 R6E 18 R6E H11 H11 H 0 1 N N N N N N -35.478 29.260 50.663 -0.937 -1.021 0.971 H11 R6E 19 R6E H12 H12 H 0 1 N N N N N N -34.809 30.905 50.389 -0.888 0.757 0.918 H12 R6E 20 R6E H13 H13 H 0 1 N N N N N N -30.532 30.532 50.354 2.562 2.236 -0.332 H13 R6E 21 R6E H14 H14 H 0 1 N N N N N N -31.850 29.694 49.468 0.783 2.283 -0.362 H14 R6E 22 R6E H15 H15 H 0 1 N N N N N N -32.235 31.061 50.568 1.677 3.187 0.885 H15 R6E 23 R6E H16 H16 H 0 1 N N N N N N -36.059 31.742 52.334 -2.103 0.726 -1.244 H16 R6E 24 R6E H17 H17 H 0 1 N N N N N N -37.146 31.015 51.102 -2.152 -1.053 -1.191 H17 R6E 25 R6E H18 H18 H 0 1 N N N N N N -36.496 28.895 52.836 -3.434 -0.955 0.929 H18 R6E 26 R6E H19 H19 H 0 1 N N N N N N -36.759 30.311 53.910 -3.386 0.824 0.876 H19 R6E 27 R6E H20 H20 H 0 1 N N N N N N -38.751 30.183 51.761 -4.601 0.793 -1.286 H20 R6E 28 R6E H21 H21 H 0 1 N N N N N N -38.979 30.291 53.540 -4.649 -0.986 -1.232 H21 R6E 29 R6E H22 H22 H 0 1 N N N N N N -39.993 28.228 52.628 -5.931 -0.888 0.888 H22 R6E 30 R6E H23 H23 H 0 1 N N N N N N -38.401 27.739 51.955 -5.883 0.891 0.835 H23 R6E 31 R6E H24 H24 H 0 1 N Y N N N N -38.629 27.847 53.733 -6.777 -0.013 -0.412 H24 R6E 32 R6E OXT OXT O 0 1 N Y N Y N Y -32.795 27.272 49.865 3.973 -0.785 0.014 OXT R6E 33 R6E HXT H3 H 0 1 N Y N Y N Y -33.106 26.997 49.011 4.745 -0.802 -0.569 H3 R6E 34 # 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 R6E O C DOUB N N 1 R6E C CA SING N N 2 R6E CG2 CB2 SING N N 3 R6E CG CD SING N N 4 R6E CG CB SING N N 5 R6E CB2 CA SING N N 6 R6E CA CB SING N N 7 R6E CA N SING N N 8 R6E CD CE SING N N 9 R6E CZ CH SING N N 10 R6E CZ CE SING N N 11 R6E N H SING N N 12 R6E N H2 SING N N 13 R6E CB H7 SING N N 14 R6E CB H8 SING N N 15 R6E CB2 H9 SING N N 16 R6E CB2 H10 SING N N 17 R6E CG H11 SING N N 18 R6E CG H12 SING N N 19 R6E CG2 H13 SING N N 20 R6E CG2 H14 SING N N 21 R6E CG2 H15 SING N N 22 R6E CD H16 SING N N 23 R6E CD H17 SING N N 24 R6E CE H18 SING N N 25 R6E CE H19 SING N N 26 R6E CZ H20 SING N N 27 R6E CZ H21 SING N N 28 R6E CH H22 SING N N 29 R6E CH H23 SING N N 30 R6E CH H24 SING N N 31 R6E C OXT SING N N 32 R6E OXT HXT SING N N 33 # 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 R6E InChI InChI 1.03 "InChI=1S/C10H21NO2/c1-3-5-6-7-8-10(11,4-2)9(12)13/h3-8,11H2,1-2H3,(H,12,13)/t10-/m1/s1" R6E InChIKey InChI 1.03 NKBJUCYPZSRVDF-SNVBAGLBSA-N R6E SMILES_CANONICAL CACTVS 3.385 "CCCCCC[C@](N)(CC)C(O)=O" R6E SMILES CACTVS 3.385 "CCCCCC[C](N)(CC)C(O)=O" R6E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCC[C@](CC)(C(=O)O)N" R6E SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCC(CC)(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id R6E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-azanyl-2-ethyl-octanoic 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 R6E "Create component" 2019-05-03 EBI R6E "Initial release" 2020-03-18 RCSB R6E "Modify backbone" 2023-11-03 PDBE #