data_A1EE3
# 
_chem_comp.id                                    A1EE3 
_chem_comp.name                                  "4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-Propargylthiomorpholine 1,1-Dioxide " 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-05 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        173.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EE3 
_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        9KE5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EE3 N1  N1  N 0 1 N N N N N N -39.035 15.976 15.704 -1.150 0.473  -0.118 N1  A1EE3 1  
A1EE3 C4  C1  C 0 1 N N N N N N -39.289 14.798 17.817 -3.464 -0.167 -0.092 C4  A1EE3 2  
A1EE3 C5  C2  C 0 1 N N N N N N -39.045 13.814 18.414 -4.228 -1.015 -0.369 C5  A1EE3 3  
A1EE3 C6  C3  C 0 1 N N N N N N -37.611 15.621 15.683 -0.205 1.586  -0.009 C6  A1EE3 4  
A1EE3 C7  C4  C 0 1 N N N N N N -36.993 15.913 14.327 1.076  1.260  -0.784 C7  A1EE3 5  
A1EE3 C1  C5  C 0 1 N N N N N N -39.514 15.187 13.423 0.469  -1.368 -0.011 C1  A1EE3 6  
A1EE3 C2  C6  C 0 1 N N N N N N -39.776 14.994 14.904 -0.732 -0.695 0.662  C2  A1EE3 7  
A1EE3 C3  C7  C 0 1 N N N N N N -39.542 16.032 17.068 -2.507 0.896  0.254  C3  A1EE3 8  
A1EE3 O1  O1  O 0 1 N N N N N N -37.518 15.633 11.782 2.857  -0.687 -0.913 O1  A1EE3 9  
A1EE3 O2  O2  O 0 1 N N N N N N -37.421 13.606 13.149 2.210  0.115  1.312  O2  A1EE3 10 
A1EE3 S1  S1  S 0 1 N N N N N N -37.787 14.989 13.031 1.859  -0.196 -0.029 S1  A1EE3 11 
A1EE3 H2  H2  H 0 1 N N N N N N -38.825 12.927 18.952 -4.911 -1.773 -0.616 H2  A1EE3 12 
A1EE3 H3  H3  H 0 1 N N N N N N -37.505 14.548 15.902 -0.658 2.487  -0.422 H3  A1EE3 13 
A1EE3 H4  H4  H 0 1 N N N N N N -37.084 16.206 16.451 0.041  1.752  1.040  H4  A1EE3 14 
A1EE3 H5  H5  H 0 1 N N N N N N -35.927 15.644 14.355 0.830  1.045  -1.824 H5  A1EE3 15 
A1EE3 H6  H6  H 0 1 N N N N N N -37.094 16.987 14.113 1.758  2.110  -0.738 H6  A1EE3 16 
A1EE3 H7  H7  H 0 1 N N N N N N -39.832 16.199 13.133 0.749  -2.260 0.550  H7  A1EE3 17 
A1EE3 H8  H8  H 0 1 N N N N N N -40.096 14.444 12.858 0.208  -1.645 -1.032 H8  A1EE3 18 
A1EE3 H9  H9  H 0 1 N N N N N N -40.852 15.112 15.097 -0.453 -0.378 1.667  H9  A1EE3 19 
A1EE3 H10 H10 H 0 1 N N N N N N -39.460 13.981 15.196 -1.557 -1.404 0.723  H10 A1EE3 20 
A1EE3 H11 H11 H 0 1 N N N N N N -39.053 16.867 17.591 -2.547 1.085  1.327  H11 A1EE3 21 
A1EE3 H12 H12 H 0 1 N N N N N N -40.628 16.206 17.033 -2.764 1.807  -0.286 H12 A1EE3 22 
# 
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 
A1EE3 O1 S1  DOUB N N 1  
A1EE3 S1 O2  DOUB N N 2  
A1EE3 S1 C1  SING N N 3  
A1EE3 S1 C7  SING N N 4  
A1EE3 C1 C2  SING N N 5  
A1EE3 C7 C6  SING N N 6  
A1EE3 C2 N1  SING N N 7  
A1EE3 C6 N1  SING N N 8  
A1EE3 N1 C3  SING N N 9  
A1EE3 C3 C4  SING N N 10 
A1EE3 C4 C5  TRIP N N 11 
A1EE3 C5 H2  SING N N 12 
A1EE3 C6 H3  SING N N 13 
A1EE3 C6 H4  SING N N 14 
A1EE3 C7 H5  SING N N 15 
A1EE3 C7 H6  SING N N 16 
A1EE3 C1 H7  SING N N 17 
A1EE3 C1 H8  SING N N 18 
A1EE3 C2 H9  SING N N 19 
A1EE3 C2 H10 SING N N 20 
A1EE3 C3 H11 SING N N 21 
A1EE3 C3 H12 SING N N 22 
# 
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 
A1EE3 InChI            InChI                1.06  "InChI=1S/C7H11NO2S/c1-2-3-8-4-6-11(9,10)7-5-8/h1H,3-7H2" 
A1EE3 InChIKey         InChI                1.06  CZBZIZOYSYHBNM-UHFFFAOYSA-N                               
A1EE3 SMILES_CANONICAL CACTVS               3.385 "O=[S]1(=O)CCN(CC1)CC#C"                                  
A1EE3 SMILES           CACTVS               3.385 "O=[S]1(=O)CCN(CC1)CC#C"                                  
A1EE3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCN1CCS(=O)(=O)CC1"                                    
A1EE3 SMILES           "OpenEye OEToolkits" 2.0.7 "C#CCN1CCS(=O)(=O)CC1"                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1EE3 
_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        "4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EE3 "Create component" 2024-11-05 PDBC 
A1EE3 "Initial release"  2025-11-12 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EE3 
_pdbx_chem_comp_synonyms.name         "4-Propargylthiomorpholine 1,1-Dioxide " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
