data_TNU
# 
_chem_comp.id                                    TNU 
_chem_comp.name                                  "(2R,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-28 
_chem_comp.pdbx_modified_date                    2023-11-24 
_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                        213.300 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TNU 
_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        7GOH 
_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 
TNU N1  N1  N 0 1 Y N N N N N -11.978 -2.828 -18.274 1.463  0.098  -0.868 N1  TNU 1  
TNU C4  C1  C 0 1 N N R N N N -13.983 -5.621 -19.548 -1.317 0.718  -0.014 C4  TNU 2  
TNU C5  C2  C 0 1 N N N N N N -15.386 -5.410 -19.005 -0.877 1.877  0.882  C5  TNU 3  
TNU C6  C3  C 0 1 Y N N N N N -12.562 -3.659 -19.108 0.805  -0.269 0.211  C6  TNU 4  
TNU C7  C4  C 0 1 Y N N N N N -11.667 -1.667 -18.940 2.762  0.247  -0.748 C7  TNU 5  
TNU C8  C5  C 0 1 N N N N N N -11.019 -0.523 -18.246 3.609  0.666  -1.922 C8  TNU 6  
TNU N   N2  N 0 1 N N N N N N -12.965 -4.894 -18.761 -0.554 -0.489 0.335  N   TNU 7  
TNU C   C6  C 0 1 N N N N N N -14.349 -7.902 -20.622 -3.615 1.676  -0.244 C   TNU 8  
TNU O   O1  O 0 1 N N N N N N -12.224 -7.217 -19.884 -3.199 -0.681 -0.590 O   TNU 9  
TNU C1  C7  C 0 1 N N R N N N -13.608 -7.101 -19.579 -2.810 0.450  0.193  C1  TNU 10 
TNU C2  C8  C 0 1 N N N N N N -11.371 -6.717 -18.838 -2.477 -1.875 -0.276 C2  TNU 11 
TNU C3  C9  C 0 1 N N N N N N -12.107 -5.755 -17.942 -0.981 -1.630 -0.488 C3  TNU 12 
TNU N2  N3  N 0 1 Y N N N N N -11.964 -1.551 -20.213 3.295  0.021  0.418  N2  TNU 13 
TNU S   S1  S 0 1 Y N N N N N -12.711 -2.967 -20.698 2.008  -0.419 1.437  S   TNU 14 
TNU H1  H1  H 0 1 N N N N N N -13.959 -5.245 -20.581 -1.134 0.975  -1.057 H1  TNU 15 
TNU H2  H2  H 0 1 N N N N N N -15.619 -4.335 -18.998 0.201  2.016  0.794  H2  TNU 16 
TNU H3  H3  H 0 1 N N N N N N -16.109 -5.938 -19.644 -1.387 2.790  0.573  H3  TNU 17 
TNU H4  H4  H 0 1 N N N N N N -15.445 -5.805 -17.980 -1.131 1.652  1.918  H4  TNU 18 
TNU H5  H5  H 0 1 N N N N N N -10.877 0.305  -18.956 3.677  1.753  -1.951 H5  TNU 19 
TNU H6  H6  H 0 1 N N N N N N -11.658 -0.188 -17.416 4.608  0.242  -1.819 H6  TNU 20 
TNU H7  H7  H 0 1 N N N N N N -10.042 -0.839 -17.852 3.154  0.305  -2.845 H7  TNU 21 
TNU H8  H8  H 0 1 N N N N N N -15.430 -7.844 -20.430 -4.678 1.483  -0.100 H8  TNU 22 
TNU H9  H9  H 0 1 N N N N N N -14.132 -7.494 -21.620 -3.318 2.538  0.353  H9  TNU 23 
TNU H10 H10 H 0 1 N N N N N N -14.024 -8.952 -20.577 -3.422 1.880  -1.297 H10 TNU 24 
TNU H11 H11 H 0 1 N N N N N N -13.812 -7.534 -18.589 -3.000 0.247  1.247  H11 TNU 25 
TNU H12 H12 H 0 1 N N N N N N -11.010 -7.563 -18.235 -2.658 -2.147 0.764  H12 TNU 26 
TNU H13 H13 H 0 1 N N N N N N -10.514 -6.199 -19.292 -2.810 -2.684 -0.927 H13 TNU 27 
TNU H14 H14 H 0 1 N N N N N N -12.725 -6.318 -17.227 -0.793 -1.411 -1.539 H14 TNU 28 
TNU H15 H15 H 0 1 N N N N N N -11.382 -5.136 -17.392 -0.422 -2.519 -0.195 H15 TNU 29 
# 
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 
TNU S  N2  SING Y N 1  
TNU S  C6  SING Y N 2  
TNU C  C1  SING N N 3  
TNU N2 C7  DOUB Y N 4  
TNU O  C1  SING N N 5  
TNU O  C2  SING N N 6  
TNU C1 C4  SING N N 7  
TNU C4 C5  SING N N 8  
TNU C4 N   SING N N 9  
TNU C6 N   SING N N 10 
TNU C6 N1  DOUB Y N 11 
TNU C7 N1  SING Y N 12 
TNU C7 C8  SING N N 13 
TNU C2 C3  SING N N 14 
TNU N  C3  SING N N 15 
TNU C4 H1  SING N N 16 
TNU C5 H2  SING N N 17 
TNU C5 H3  SING N N 18 
TNU C5 H4  SING N N 19 
TNU C8 H5  SING N N 20 
TNU C8 H6  SING N N 21 
TNU C8 H7  SING N N 22 
TNU C  H8  SING N N 23 
TNU C  H9  SING N N 24 
TNU C  H10 SING N N 25 
TNU C1 H11 SING N N 26 
TNU C2 H12 SING N N 27 
TNU C2 H13 SING N N 28 
TNU C3 H14 SING N N 29 
TNU C3 H15 SING N N 30 
# 
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 
TNU SMILES           ACDLabs              12.01 "Cc1nc(sn1)N1CCOC(C)C1C"                                                                  
TNU InChI            InChI                1.06  "InChI=1S/C9H15N3OS/c1-6-7(2)13-5-4-12(6)9-10-8(3)11-14-9/h6-7H,4-5H2,1-3H3/t6-,7-/m1/s1" 
TNU InChIKey         InChI                1.06  ZYTILAVGDCNHRS-RNFRBKRXSA-N                                                               
TNU SMILES_CANONICAL CACTVS               3.385 "C[C@H]1OCCN([C@@H]1C)c2snc(C)n2"                                                         
TNU SMILES           CACTVS               3.385 "C[CH]1OCCN([CH]1C)c2snc(C)n2"                                                            
TNU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc(sn1)N2CCO[C@@H]([C@H]2C)C"                                                         
TNU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc(sn1)N2CCOC(C2C)C"                                                                  
# 
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 
TNU "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine"       
TNU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R})-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TNU "Create component" 2023-08-28 RCSB 
TNU "Initial release"  2023-11-29 RCSB 
# 
