data_A1BNP
# 
_chem_comp.id                                    A1BNP 
_chem_comp.name                                  "N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N,N',N'-trimethylurea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H16 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-07 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        220.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BNP 
_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        7HUE 
_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 
A1BNP C7  C1  C 0 1 N N N N N N -16.656 -25.317 -2.021 -0.960 2.273  -0.614 C7  A1BNP 1  
A1BNP C8  C2  C 0 1 N N R N N N -16.145 -23.383 -0.498 -0.061 0.077  0.287  C8  A1BNP 2  
A1BNP N2  N1  N 0 1 N N N N N N -15.395 -26.966 -0.004 -2.647 -0.916 -0.066 N2  A1BNP 3  
A1BNP C9  C3  C 0 1 N N N N N N -17.585 -22.827 -0.512 0.696  0.776  1.429  C9  A1BNP 4  
A1BNP C1  C4  C 0 1 N N N N N N -16.660 -27.650 -0.264 -1.583 -1.823 -0.504 C1  A1BNP 5  
A1BNP O5  O1  O 0 1 N N N N N N -14.374 -25.124 0.757  -3.395 1.175  -0.052 O5  A1BNP 6  
A1BNP C4  C5  C 0 1 N N N N N N -15.208 -25.616 0.009  -2.446 0.416  -0.083 C4  A1BNP 7  
A1BNP C3  C6  C 0 1 N N N N N N -14.296 -27.870 0.315  -3.930 -1.457 0.390  C3  A1BNP 8  
A1BNP N6  N2  N 0 1 N N N N N N -16.008 -24.822 -0.807 -1.192 0.908  -0.136 N6  A1BNP 9  
A1BNP C10 C7  C 0 1 N N N N N N -17.531 -21.313 -0.655 2.043  0.026  1.593  C10 A1BNP 10 
A1BNP S11 S1  S 0 1 N N N N N N -16.284 -21.075 -1.902 2.567  -0.236 -0.144 S11 A1BNP 11 
A1BNP O12 O2  O 0 1 N N N N N N -16.864 -21.232 -3.206 3.356  0.866  -0.572 O12 A1BNP 12 
A1BNP O13 O3  O 0 1 N N N N N N -15.505 -19.891 -1.655 3.060  -1.560 -0.292 O13 A1BNP 13 
A1BNP C14 C8  C 0 1 N N N N N N -15.328 -22.520 -1.464 0.905  -0.119 -0.899 C14 A1BNP 14 
A1BNP H1  H1  H 0 1 N N N N N N -16.471 -26.397 -2.122 -0.719 2.249  -1.677 H1  A1BNP 15 
A1BNP H2  H2  H 0 1 N N N N N N -17.739 -25.135 -1.959 -1.858 2.870  -0.459 H2  A1BNP 16 
A1BNP H3  H3  H 0 1 N N N N N N -16.246 -24.792 -2.896 -0.129 2.715  -0.064 H3  A1BNP 17 
A1BNP H4  H4  H 0 1 N N N N N N -15.742 -23.214 0.512  -0.426 -0.892 0.627  H4  A1BNP 18 
A1BNP H5  H5  H 0 1 N N N N N N -18.091 -23.091 0.428  0.878  1.820  1.173  H5  A1BNP 19 
A1BNP H6  H6  H 0 1 N N N N N N -18.138 -23.258 -1.359 0.119  0.714  2.352  H6  A1BNP 20 
A1BNP H7  H7  H 0 1 N N N N N N -16.507 -28.738 -0.209 -0.978 -2.114 0.354  H7  A1BNP 21 
A1BNP H8  H8  H 0 1 N N N N N N -17.403 -27.345 0.488  -2.026 -2.712 -0.954 H8  A1BNP 22 
A1BNP H9  H9  H 0 1 N N N N N N -17.023 -27.381 -1.267 -0.955 -1.319 -1.238 H9  A1BNP 23 
A1BNP H10 H10 H 0 1 N N N N N N -13.382 -27.286 0.497  -4.608 -1.550 -0.458 H10 A1BNP 24 
A1BNP H11 H11 H 0 1 N N N N N N -14.547 -28.449 1.216  -3.771 -2.439 0.837  H11 A1BNP 25 
A1BNP H12 H12 H 0 1 N N N N N N -14.130 -28.557 -0.528 -4.364 -0.786 1.131  H12 A1BNP 26 
A1BNP H13 H13 H 0 1 N N N N N N -17.239 -20.836 0.292  2.766  0.643  2.127  H13 A1BNP 27 
A1BNP H14 H14 H 0 1 N N N N N N -18.501 -20.912 -0.984 1.896  -0.925 2.104  H14 A1BNP 28 
A1BNP H15 H15 H 0 1 N N N N N N -15.097 -23.099 -2.371 0.666  -1.039 -1.432 H15 A1BNP 29 
A1BNP H16 H16 H 0 1 N N N N N N -14.391 -22.209 -0.979 0.854  0.735  -1.574 H16 A1BNP 30 
# 
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 
A1BNP O12 S11 DOUB N N 1  
A1BNP C7  N6  SING N N 2  
A1BNP S11 O13 DOUB N N 3  
A1BNP S11 C14 SING N N 4  
A1BNP S11 C10 SING N N 5  
A1BNP C14 C8  SING N N 6  
A1BNP N6  C8  SING N N 7  
A1BNP N6  C4  SING N N 8  
A1BNP C10 C9  SING N N 9  
A1BNP C9  C8  SING N N 10 
A1BNP C1  N2  SING N N 11 
A1BNP N2  C4  SING N N 12 
A1BNP N2  C3  SING N N 13 
A1BNP C4  O5  DOUB N N 14 
A1BNP C7  H1  SING N N 15 
A1BNP C7  H2  SING N N 16 
A1BNP C7  H3  SING N N 17 
A1BNP C8  H4  SING N N 18 
A1BNP C9  H5  SING N N 19 
A1BNP C9  H6  SING N N 20 
A1BNP C1  H7  SING N N 21 
A1BNP C1  H8  SING N N 22 
A1BNP C1  H9  SING N N 23 
A1BNP C3  H10 SING N N 24 
A1BNP C3  H11 SING N N 25 
A1BNP C3  H12 SING N N 26 
A1BNP C10 H13 SING N N 27 
A1BNP C10 H14 SING N N 28 
A1BNP C14 H15 SING N N 29 
A1BNP C14 H16 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 
A1BNP SMILES           ACDLabs              14.52   "CN(C1CCS(=O)(=O)C1)C(=O)N(C)C"                                                     
A1BNP InChI            InChI                1.06    "InChI=1S/C8H16N2O3S/c1-9(2)8(11)10(3)7-4-5-14(12,13)6-7/h7H,4-6H2,1-3H3/t7-/m1/s1" 
A1BNP InChIKey         InChI                1.06    YBDUCJOFQJTISO-SSDOTTSWSA-N                                                         
A1BNP SMILES_CANONICAL CACTVS               3.385   "CN(C)C(=O)N(C)[C@@H]1CC[S](=O)(=O)C1"                                              
A1BNP SMILES           CACTVS               3.385   "CN(C)C(=O)N(C)[CH]1CC[S](=O)(=O)C1"                                                
A1BNP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1"                                                
A1BNP SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(C)C(=O)N(C)C1CCS(=O)(=O)C1"                                                     
# 
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 
A1BNP "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N,N',N'-trimethylurea"    
A1BNP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-1,3,3-trimethyl-urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BNP "Create component" 2025-01-07 RCSB 
A1BNP "Initial release"  2025-01-15 RCSB 
# 
