data_81T
# 
_chem_comp.id                                    81T 
_chem_comp.name                                  "~{N}-[(3~{R})-2,2,5,5-tetramethyl-1-oxidanyl-pyrrolidin-3-yl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H20 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-09-27 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        200.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     81T 
_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        7POY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
81T C10 C1  C 0 1 N N N -30.036 -2.033 -0.794 -1.778 -0.881 -0.062 C10 81T 1  
81T C13 C2  C 0 1 N N N -28.908 -2.054 -1.857 -0.292 -1.267 -0.271 C13 81T 2  
81T C01 C3  C 0 1 N N N -27.370 -2.229 -6.273 4.056  0.012  -0.866 C01 81T 3  
81T C02 C4  C 0 1 N N N -27.886 -1.472 -5.031 2.830  -0.377 -0.082 C02 81T 4  
81T C04 C5  C 0 1 N N R -29.392 -1.511 -2.902 0.466  -0.130 0.453  C04 81T 5  
81T C05 C6  C 0 1 N N N -31.005 -1.703 -2.788 -0.529 1.044  0.509  C05 81T 6  
81T C06 C7  C 0 1 N N N -31.718 -0.610 -3.613 -0.837 1.398  1.965  C06 81T 7  
81T C07 C8  C 0 1 N N N -31.436 -3.109 -3.277 0.058  2.259  -0.213 C07 81T 8  
81T C11 C9  C 0 1 N N N -29.688 -1.033 0.331  -2.259 -1.316 1.324  C11 81T 9  
81T C12 C10 C 0 1 N N N -30.253 -3.449 -0.196 -2.654 -1.497 -1.154 C12 81T 10 
81T N03 N1  N 0 1 N N N -28.843 -2.151 -4.122 1.658  0.249  -0.309 N03 81T 11 
81T N08 N2  N 0 1 N N N -31.290 -1.591 -1.535 -1.767 0.600  -0.172 N08 81T 12 
81T O09 O1  O 0 1 N N N -32.173 -2.292 -1.263 -1.773 1.018  -1.574 O09 81T 13 
81T O14 O2  O 0 1 N N N -27.511 -0.364 -4.823 2.897  -1.254 0.753  O14 81T 14 
81T H1  H1  H 0 1 N N N -28.606 -3.090 -2.071 -0.075 -2.230 0.191  H1  81T 15 
81T H2  H2  H 0 1 N N N -28.037 -1.484 -1.500 -0.043 -1.285 -1.332 H2  81T 16 
81T H3  H3  H 0 1 N N N -26.675 -1.586 -6.832 4.117  -0.593 -1.771 H3  81T 17 
81T H4  H4  H 0 1 N N N -26.848 -3.143 -5.954 3.994  1.066  -1.138 H4  81T 18 
81T H5  H5  H 0 1 N N N -28.220 -2.498 -6.918 4.945  -0.154 -0.258 H5  81T 19 
81T H6  H6  H 0 1 N N N -29.193 -0.430 -2.943 0.743  -0.439 1.461  H6  81T 20 
81T H7  H7  H 0 1 N N N -31.404 0.382  -3.257 0.061  1.790  2.442  H7  81T 21 
81T H8  H8  H 0 1 N N N -31.451 -0.720 -4.675 -1.624 2.151  1.997  H8  81T 22 
81T H9  H9  H 0 1 N N N -32.807 -0.714 -3.496 -1.169 0.504  2.494  H9  81T 23 
81T H10 H10 H 0 1 N N N -30.922 -3.878 -2.682 0.254  2.003  -1.254 H10 81T 24 
81T H11 H11 H 0 1 N N N -32.524 -3.221 -3.159 -0.651 3.085  -0.170 H11 81T 25 
81T H12 H12 H 0 1 N N N -31.168 -3.226 -4.338 0.989  2.553  0.270  H12 81T 26 
81T H13 H13 H 0 1 N N N -30.495 -1.026 1.079  -2.367 -2.401 1.347  H13 81T 27 
81T H14 H14 H 0 1 N N N -28.745 -1.335 0.811  -1.532 -1.007 2.075  H14 81T 28 
81T H15 H15 H 0 1 N N N -29.576 -0.025 -0.096 -3.222 -0.851 1.537  H15 81T 29 
81T H16 H16 H 0 1 N N N -31.056 -3.411 0.555  -3.688 -1.180 -1.013 H16 81T 30 
81T H17 H17 H 0 1 N N N -30.534 -4.147 -0.999 -2.303 -1.166 -2.132 H17 81T 31 
81T H18 H18 H 0 1 N N N -29.323 -3.793 0.280  -2.596 -2.584 -1.097 H18 81T 32 
81T H19 H19 H 0 1 N N N -29.131 -3.083 -4.342 1.604  0.950  -0.977 H19 81T 33 
81T H20 H20 H 0 1 N N N -32.376 -2.203 -0.339 -2.565 0.750  -2.060 H20 81T 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 
81T C01 C02 SING N N 1  
81T C02 O14 DOUB N N 2  
81T C02 N03 SING N N 3  
81T N03 C04 SING N N 4  
81T C06 C05 SING N N 5  
81T C07 C05 SING N N 6  
81T C04 C05 SING N N 7  
81T C04 C13 SING N N 8  
81T C05 N08 SING N N 9  
81T C13 C10 SING N N 10 
81T N08 O09 SING N N 11 
81T N08 C10 SING N N 12 
81T C10 C12 SING N N 13 
81T C10 C11 SING N N 14 
81T C13 H1  SING N N 15 
81T C13 H2  SING N N 16 
81T C01 H3  SING N N 17 
81T C01 H4  SING N N 18 
81T C01 H5  SING N N 19 
81T C04 H6  SING N N 20 
81T C06 H7  SING N N 21 
81T C06 H8  SING N N 22 
81T C06 H9  SING N N 23 
81T C07 H10 SING N N 24 
81T C07 H11 SING N N 25 
81T C07 H12 SING N N 26 
81T C11 H13 SING N N 27 
81T C11 H14 SING N N 28 
81T C11 H15 SING N N 29 
81T C12 H16 SING N N 30 
81T C12 H17 SING N N 31 
81T C12 H18 SING N N 32 
81T N03 H19 SING N N 33 
81T O09 H20 SING N N 34 
# 
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 
81T InChI            InChI                1.06  "InChI=1S/C10H20N2O2/c1-7(13)11-8-6-9(2,3)12(14)10(8,4)5/h8,14H,6H2,1-5H3,(H,11,13)/t8-/m1/s1" 
81T InChIKey         InChI                1.06  KYBFUZFDBKACCD-MRVPVSSYSA-N                                                                    
81T SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@@H]1CC(C)(C)N(O)C1(C)C"                                                             
81T SMILES           CACTVS               3.385 "CC(=O)N[CH]1CC(C)(C)N(O)C1(C)C"                                                               
81T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H]1CC(N(C1(C)C)O)(C)C"                                                             
81T SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1CC(N(C1(C)C)O)(C)C"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           81T 
_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        "~{N}-[(3~{R})-2,2,5,5-tetramethyl-1-oxidanyl-pyrrolidin-3-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
81T "Create component"  2021-09-27 PDBE 
81T "Initial release"   2022-07-20 RCSB 
81T "Modify descriptor" 2022-08-22 RCSB 
# 
