data_A1BVW
# 
_chem_comp.id                                    A1BVW 
_chem_comp.name                                  "N-[(3S)-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                     2025-02-03 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                     A1BVW 
_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        7I19 
_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 
A1BVW C10 C1  C 0 1 N N N N N N 19.723 7.261 -33.707 2.074  -0.089 1.570  C10 A1BVW 1  
A1BVW C01 C2  C 0 1 N N N N N N 23.731 2.323 -31.051 -3.931 1.490  0.288  C01 A1BVW 2  
A1BVW N02 N1  N 0 1 N N N N N N 23.039 3.290 -30.173 -2.617 0.933  -0.043 N02 A1BVW 3  
A1BVW C03 C3  C 0 1 N N N N N N 23.490 3.274 -28.775 -1.490 1.828  -0.316 C03 A1BVW 4  
A1BVW C04 C4  C 0 1 N N N N N N 21.953 4.203 -30.580 -2.446 -0.403 -0.097 C04 A1BVW 5  
A1BVW O05 O1  O 0 1 N N N N N N 21.452 4.944 -29.752 -3.412 -1.139 -0.141 O05 A1BVW 6  
A1BVW N06 N2  N 0 1 N N N N N N 21.478 4.252 -31.939 -1.202 -0.923 -0.103 N06 A1BVW 7  
A1BVW C07 C5  C 0 1 N N N N N N 21.990 3.425 -33.042 -0.989 -2.307 -0.532 C07 A1BVW 8  
A1BVW C08 C6  C 0 1 N N S N N N 20.327 5.232 -32.281 -0.064 -0.103 0.319  C08 A1BVW 9  
A1BVW C09 C7  C 0 1 N N N N N N 20.786 6.743 -32.728 0.728  -0.841 1.413  C09 A1BVW 10 
A1BVW S11 S1  S 0 1 N N N N N N 19.372 5.926 -34.759 2.550  0.244  -0.168 S11 A1BVW 11 
A1BVW O12 O2  O 0 1 N N N N N N 18.034 6.025 -35.255 3.032  1.576  -0.278 O12 A1BVW 12 
A1BVW O13 O3  O 0 1 N N N N N N 20.403 5.747 -35.725 3.333  -0.837 -0.657 O13 A1BVW 13 
A1BVW C14 C8  C 0 1 N N N N N N 19.462 4.721 -33.481 0.869  0.146  -0.883 C14 A1BVW 14 
A1BVW H1  H1  H 0 1 N N N N N N 20.114 8.112 -34.284 1.936  0.843  2.118  H1  A1BVW 15 
A1BVW H2  H2  H 0 1 N N N N N N 18.818 7.570 -33.164 2.814  -0.720 2.063  H2  A1BVW 16 
A1BVW H3  H3  H 0 1 N N N N N N 24.493 1.781 -30.472 -3.876 2.579  0.284  H3  A1BVW 17 
A1BVW H4  H4  H 0 1 N N N N N N 23.000 1.607 -31.455 -4.662 1.160  -0.450 H4  A1BVW 18 
A1BVW H5  H5  H 0 1 N N N N N N 24.214 2.861 -31.880 -4.233 1.145  1.277  H5  A1BVW 19 
A1BVW H6  H6  H 0 1 N N N N N N 22.924 4.021 -28.198 -1.022 2.119  0.625  H6  A1BVW 20 
A1BVW H7  H7  H 0 1 N N N N N N 23.321 2.275 -28.347 -0.760 1.313  -0.941 H7  A1BVW 21 
A1BVW H8  H8  H 0 1 N N N N N N 24.563 3.514 -28.733 -1.849 2.717  -0.834 H8  A1BVW 22 
A1BVW H9  H9  H 0 1 N N N N N N 22.798 2.778 -32.671 -0.898 -2.342 -1.617 H9  A1BVW 23 
A1BVW H10 H10 H 0 1 N N N N N N 21.176 2.802 -33.442 -0.076 -2.692 -0.078 H10 A1BVW 24 
A1BVW H11 H11 H 0 1 N N N N N N 22.379 4.076 -33.839 -1.836 -2.919 -0.219 H11 A1BVW 25 
A1BVW H12 H12 H 0 1 N N N N N N 19.676 5.330 -31.400 -0.422 0.851  0.706  H12 A1BVW 26 
A1BVW H13 H13 H 0 1 N N N N N N 21.769 6.710 -33.220 0.909  -1.872 1.112  H13 A1BVW 27 
A1BVW H14 H14 H 0 1 N N N N N N 20.839 7.398 -31.846 0.175  -0.818 2.353  H14 A1BVW 28 
A1BVW H15 H15 H 0 1 N N N N N N 18.445 4.501 -33.123 0.806  -0.682 -1.589 H15 A1BVW 29 
A1BVW H16 H16 H 0 1 N N N N N N 19.915 3.803 -33.884 0.612  1.084  -1.374 H16 A1BVW 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 
A1BVW O13 S11 DOUB N N 1  
A1BVW O12 S11 DOUB N N 2  
A1BVW S11 C10 SING N N 3  
A1BVW S11 C14 SING N N 4  
A1BVW C10 C09 SING N N 5  
A1BVW C14 C08 SING N N 6  
A1BVW C07 N06 SING N N 7  
A1BVW C09 C08 SING N N 8  
A1BVW C08 N06 SING N N 9  
A1BVW N06 C04 SING N N 10 
A1BVW C01 N02 SING N N 11 
A1BVW C04 N02 SING N N 12 
A1BVW C04 O05 DOUB N N 13 
A1BVW N02 C03 SING N N 14 
A1BVW C10 H1  SING N N 15 
A1BVW C10 H2  SING N N 16 
A1BVW C01 H3  SING N N 17 
A1BVW C01 H4  SING N N 18 
A1BVW C01 H5  SING N N 19 
A1BVW C03 H6  SING N N 20 
A1BVW C03 H7  SING N N 21 
A1BVW C03 H8  SING N N 22 
A1BVW C07 H9  SING N N 23 
A1BVW C07 H10 SING N N 24 
A1BVW C07 H11 SING N N 25 
A1BVW C08 H12 SING N N 26 
A1BVW C09 H13 SING N N 27 
A1BVW C09 H14 SING N N 28 
A1BVW C14 H15 SING N N 29 
A1BVW 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 
A1BVW SMILES           ACDLabs              14.52   "CN(C1CCS(=O)(=O)C1)C(=O)N(C)C"                                                     
A1BVW 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-/m0/s1" 
A1BVW InChIKey         InChI                1.06    YBDUCJOFQJTISO-ZETCQYMHSA-N                                                         
A1BVW SMILES_CANONICAL CACTVS               3.385   "CN(C)C(=O)N(C)[C@H]1CC[S](=O)(=O)C1"                                               
A1BVW SMILES           CACTVS               3.385   "CN(C)C(=O)N(C)[CH]1CC[S](=O)(=O)C1"                                                
A1BVW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1"                                                 
A1BVW 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 
A1BVW "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N,N',N'-trimethylurea"    
A1BVW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(3~{S})-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 
A1BVW "Create component" 2025-02-03 RCSB 
A1BVW "Initial release"  2025-05-21 RCSB 
# 
