data_6RK # _chem_comp.id 6RK _chem_comp.name "4-azanylcyclohexane-1-carboxylic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-03 _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 143.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6RK _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 5JBQ _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 6RK C "C1'" C 0 1 N N N Y N Y -57.629 21.609 20.053 2.139 0.059 0.043 "C1'" 6RK 1 6RK O "O1'" O 0 1 N N N Y N Y -58.402 20.472 20.008 2.579 1.062 -0.467 "O1'" 6RK 2 6RK OXT "O2'" O 0 1 N N N Y N Y -57.705 22.443 20.951 2.952 -0.980 0.291 "O2'" 6RK 3 6RK C1 C1 C 0 1 N N N Y N N -56.635 21.732 18.876 0.679 -0.024 0.407 C1 6RK 4 6RK C2 C2 C 0 1 N N N Y N N -55.655 22.945 18.984 -0.017 1.283 0.022 C2 6RK 5 6RK C3 C3 C 0 1 N N N Y N N -54.509 22.977 17.932 -1.500 1.199 0.391 C3 6RK 6 6RK CA C4 C 0 1 N N N Y N N -53.877 21.579 17.685 -2.147 0.035 -0.362 C4 6RK 7 6RK C5 C5 C 0 1 N N N N N N -54.939 20.499 17.405 -1.451 -1.272 0.023 C5 6RK 8 6RK C6 C6 C 0 1 N N N N N N -55.892 20.395 18.607 0.031 -1.188 -0.346 C6 6RK 9 6RK N N4 N 0 1 N N N Y Y N -52.881 21.562 16.624 -3.571 -0.045 -0.008 N4 6RK 10 6RK HXT H1 H 0 1 N N N Y N Y -58.364 22.173 21.580 3.882 -0.879 0.044 H1 6RK 11 6RK H1 H2 H 0 1 N N N Y N N -57.247 21.921 17.982 0.580 -0.185 1.480 H2 6RK 12 6RK H3 H3 H 0 1 N N N Y N N -55.197 22.922 19.984 0.444 2.112 0.558 H3 6RK 13 6RK H4 H4 H 0 1 N N N Y N N -56.244 23.867 18.872 0.082 1.444 -1.052 H4 6RK 14 6RK H5 H5 H 0 1 N N N Y N N -53.724 23.659 18.289 -1.598 1.038 1.464 H5 6RK 15 6RK H6 H6 H 0 1 N N N Y N N -54.916 23.352 16.981 -1.995 2.130 0.116 H6 6RK 16 6RK HA H7 H 0 1 N N N Y N N -53.374 21.293 18.621 -2.049 0.197 -1.435 H7 6RK 17 6RK H8 H8 H 0 1 N N N N N N -55.511 20.771 16.506 -1.550 -1.433 1.097 H8 6RK 18 6RK H9 H9 H 0 1 N N N N N N -54.443 19.530 17.245 -1.913 -2.101 -0.513 H9 6RK 19 6RK H10 H10 H 0 1 N N N N N N -56.635 19.610 18.404 0.130 -1.026 -1.419 H10 6RK 20 6RK H11 H11 H 0 1 N N N N N N -55.309 20.126 19.500 0.527 -2.119 -0.071 H11 6RK 21 6RK H H12 H 0 1 N N N Y Y N -52.190 22.262 16.803 -4.022 -0.807 -0.492 H12 6RK 22 6RK H2 H13 H 0 1 N Y N Y Y N -52.444 20.663 16.592 -3.691 -0.130 0.991 H13 6RK 23 # 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 6RK N CA SING N N 1 6RK C5 CA SING N N 2 6RK C5 C6 SING N N 3 6RK CA C3 SING N N 4 6RK C3 C2 SING N N 5 6RK C6 C1 SING N N 6 6RK C1 C2 SING N N 7 6RK C1 C SING N N 8 6RK O C DOUB N N 9 6RK C OXT SING N N 10 6RK OXT HXT SING N N 11 6RK C1 H1 SING N N 12 6RK C2 H3 SING N N 13 6RK C2 H4 SING N N 14 6RK C3 H5 SING N N 15 6RK C3 H6 SING N N 16 6RK CA HA SING N N 17 6RK C5 H8 SING N N 18 6RK C5 H9 SING N N 19 6RK C6 H10 SING N N 20 6RK C6 H11 SING N N 21 6RK N H SING N N 22 6RK N H2 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 6RK InChI InChI 1.03 "InChI=1S/C7H13NO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)/t5-,6-" 6RK InChIKey InChI 1.03 DRNGLYHKYPNTEA-IZLXSQMJSA-N 6RK SMILES_CANONICAL CACTVS 3.385 "N[C@H]1CC[C@@H](CC1)C(O)=O" 6RK SMILES CACTVS 3.385 "N[CH]1CC[CH](CC1)C(O)=O" 6RK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C1CC(CCC1C(=O)O)N" 6RK SMILES "OpenEye OEToolkits" 2.0.5 "C1CC(CCC1C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id 6RK _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 "4-azanylcyclohexane-1-carboxylic 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 6RK "Create component" 2016-06-03 RCSB 6RK "Initial release" 2016-07-13 RCSB 6RK "Modify backbone" 2023-11-03 PDBE #