data_A1A3R
# 
_chem_comp.id                                    A1A3R 
_chem_comp.name                                  "(2S,5R)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 Cl 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                     2024-08-29 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        247.745 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A3R 
_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        7HGT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1A3R N1  N1  N  0 1 Y N N N N N 17.271 -14.791 -23.472 -1.878 -1.545 0.928  N1  A1A3R 1  
A1A3R C4  C1  C  0 1 Y N N N N N 17.515 -15.963 -24.118 -1.282 -0.377 0.797  C4  A1A3R 2  
A1A3R C5  C2  C  0 1 Y N N N N N 17.213 -15.918 -25.435 -1.974 0.470  -0.003 C5  A1A3R 3  
A1A3R C6  C3  C  0 1 N N R N N N 19.353 -16.965 -21.289 2.425  -0.277 1.281  C6  A1A3R 4  
A1A3R C7  C4  C  0 1 N N N N N N 18.636 -15.732 -20.752 2.654  1.175  1.708  C7  A1A3R 5  
A1A3R C8  C5  C  0 1 N N N N N N 20.787 -17.055 -20.838 3.551  -0.718 0.342  C8  A1A3R 6  
A1A3R CL  CL1 CL 0 0 N N N N N N 17.335 -17.243 -26.511 -1.559 2.096  -0.446 CL  A1A3R 7  
A1A3R S   S1  S  0 1 Y N N N N N 16.673 -14.359 -25.838 -3.357 -0.437 -0.478 S   A1A3R 8  
A1A3R N2  N2  N  0 1 Y N N N N N 16.836 -13.844 -24.242 -2.982 -1.731 0.317  N2  A1A3R 9  
A1A3R C3  C6  C  0 1 N N N N N N 18.143 -17.140 -23.423 0.023  -0.023 1.463  C3  A1A3R 10 
A1A3R N   N3  N  0 1 N N N N N N 19.444 -16.986 -22.763 1.138  -0.384 0.578  N   A1A3R 11 
A1A3R C2  C7  C  0 1 N N N N N N 20.216 -15.901 -23.383 1.137  0.444  -0.636 C2  A1A3R 12 
A1A3R O   O1  O  0 1 N N N N N N 21.534 -15.935 -21.328 3.515  0.078  -0.845 O   A1A3R 13 
A1A3R C1  C8  C  0 1 N N S N N N 21.598 -15.762 -22.777 2.276  -0.004 -1.555 C1  A1A3R 14 
A1A3R C   C9  C  0 1 N N N N N N 22.602 -16.673 -23.446 2.036  -1.449 -1.999 C   A1A3R 15 
A1A3R H8  H1  H  0 1 N N N N N N 18.815 -17.861 -20.946 2.413  -0.918 2.162  H8  A1A3R 16 
A1A3R H11 H2  H  0 1 N N N N N N 18.602 -15.777 -19.653 1.849  1.489  2.373  H11 A1A3R 17 
A1A3R H9  H3  H  0 1 N N N N N N 19.178 -14.827 -21.065 3.608  1.254  2.229  H9  A1A3R 18 
A1A3R H10 H4  H  0 1 N N N N N N 17.611 -15.702 -21.150 2.667  1.815  0.826  H10 A1A3R 19 
A1A3R H13 H5  H  0 1 N N N N N N 20.822 -17.061 -19.739 4.512  -0.586 0.840  H13 A1A3R 20 
A1A3R H12 H6  H  0 1 N N N N N N 21.231 -17.984 -21.224 3.418  -1.768 0.082  H12 A1A3R 21 
A1A3R H6  H7  H  0 1 N N N N N N 18.260 -17.931 -24.178 0.050  1.048  1.663  H6  A1A3R 22 
A1A3R H7  H8  H  0 1 N N N N N N 17.432 -17.472 -22.652 0.112  -0.571 2.402  H7  A1A3R 23 
A1A3R H5  H10 H  0 1 N N N N N N 19.672 -14.955 -23.244 0.184  0.329  -1.154 H5  A1A3R 24 
A1A3R H4  H11 H  0 1 N N N N N N 20.320 -16.110 -24.458 1.279  1.490  -0.363 H4  A1A3R 25 
A1A3R H3  H12 H  0 1 N N N N N N 21.927 -14.730 -22.971 2.315  0.644  -2.431 H3  A1A3R 26 
A1A3R H   H13 H  0 1 N N N N N N 23.588 -16.540 -22.977 1.090  -1.511 -2.537 H   A1A3R 27 
A1A3R H1  H14 H  0 1 N N N N N N 22.280 -17.719 -23.333 2.847  -1.768 -2.653 H1  A1A3R 28 
A1A3R H2  H15 H  0 1 N N N N N N 22.668 -16.423 -24.515 2.000  -2.097 -1.123 H2  A1A3R 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 
A1A3R C  C1  SING N N 1  
A1A3R C1 C2  SING N N 2  
A1A3R C2 N   SING N N 3  
A1A3R N  C3  SING N N 4  
A1A3R C3 C4  SING N N 5  
A1A3R C4 N1  SING Y N 6  
A1A3R N1 N2  DOUB Y N 7  
A1A3R N2 S   SING Y N 8  
A1A3R S  C5  SING Y N 9  
A1A3R C4 C5  DOUB Y N 10 
A1A3R C5 CL  SING N N 11 
A1A3R C6 N   SING N N 12 
A1A3R C7 C6  SING N N 13 
A1A3R C8 C6  SING N N 14 
A1A3R O  C8  SING N N 15 
A1A3R C1 O   SING N N 16 
A1A3R C6 H8  SING N N 17 
A1A3R C7 H11 SING N N 18 
A1A3R C7 H9  SING N N 19 
A1A3R C7 H10 SING N N 20 
A1A3R C8 H13 SING N N 21 
A1A3R C8 H12 SING N N 22 
A1A3R C3 H6  SING N N 23 
A1A3R C3 H7  SING N N 24 
A1A3R C2 H5  SING N N 25 
A1A3R C2 H4  SING N N 26 
A1A3R C1 H3  SING N N 27 
A1A3R C  H   SING N N 28 
A1A3R C  H1  SING N N 29 
A1A3R C  H2  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 
A1A3R SMILES           ACDLabs              14.52   "CC1COC(C)CN1Cc1nnsc1Cl"                                                                       
A1A3R InChI            InChI                1.06    "InChI=1S/C9H14ClN3OS/c1-6-5-14-7(2)3-13(6)4-8-9(10)15-12-11-8/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1" 
A1A3R InChIKey         InChI                1.06    WFCPFRCXTJZDAM-RQJHMYQMSA-N                                                                    
A1A3R SMILES_CANONICAL CACTVS               3.385   "C[C@H]1CN(Cc2nnsc2Cl)[C@H](C)CO1"                                                             
A1A3R SMILES           CACTVS               3.385   "C[CH]1CN(Cc2nnsc2Cl)[CH](C)CO1"                                                               
A1A3R SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1CN([C@@H](CO1)C)Cc2c(snn2)Cl"                                                          
A1A3R SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CN(C(CO1)C)Cc2c(snn2)Cl"                                                                   
# 
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 
A1A3R "SYSTEMATIC NAME" ACDLabs              14.52   "(2S,5R)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine"           
A1A3R "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S},5~{R})-4-[(5-chloranyl-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethyl-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 
A1A3R "Create component" 2024-08-29 RCSB 
A1A3R "Initial release"  2024-11-06 RCSB 
# 
