data_UF5
# 
_chem_comp.id                                    UF5 
_chem_comp.name                                  "6-chloranyl-4-cyclopropyl-2,3-dihydrothieno[3,2-e][1,2,4]thiadiazine 1,1-dioxide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 Cl N2 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-05 
_chem_comp.pdbx_modified_date                    2023-12-22 
_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                        264.752 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UF5 
_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        8QEZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
UF5 C1  C1  C  0 1 Y N N N N N -63.570 25.375 -19.123 2.358  0.208  0.040  C1  UF5 1  
UF5 C2  C2  C  0 1 Y N N N N N -63.107 24.151 -18.639 1.349  1.054  0.240  C2  UF5 2  
UF5 C3  C3  C  0 1 Y N N N N N -63.356 23.093 -19.532 0.072  0.486  0.260  C3  UF5 3  
UF5 C4  C4  C  0 1 Y N N N N N -64.028 23.571 -20.654 0.093  -0.851 0.049  C4  UF5 4  
UF5 C5  C5  C  0 1 N N N N N N -62.360 21.239 -18.195 -0.939 2.632  0.088  C5  UF5 5  
UF5 C6  C6  C  0 1 N N N N N N -63.568 20.751 -20.309 -2.321 0.664  -0.110 C6  UF5 6  
UF5 C7  C7  C  0 1 N N N N N N -60.934 21.691 -17.976 -2.041 3.619  0.479  C7  UF5 7  
UF5 C8  C8  C  0 1 N N N N N N -61.213 20.295 -18.468 -1.883 3.188  -0.981 C8  UF5 8  
UF5 N1  N1  N  0 1 N N N N N N -63.423 21.368 -21.603 -2.566 -0.704 0.400  N1  UF5 9  
UF5 N2  N2  N  0 1 N N N N N N -63.057 21.764 -19.353 -1.114 1.228  0.484  N2  UF5 10 
UF5 O1  O1  O  0 1 N N N N N N -65.919 22.141 -21.897 -1.603 -2.166 -1.384 O1  UF5 11 
UF5 O2  O2  O  0 1 N N N N N N -64.101 23.192 -23.294 -1.319 -2.774 1.032  O2  UF5 12 
UF5 S1  S1  S  0 1 Y N N N N N -64.308 25.265 -20.653 1.734  -1.423 -0.157 S1  UF5 13 
UF5 S2  S2  S  0 1 N N N N N N -64.518 22.570 -22.028 -1.390 -1.823 -0.022 S2  UF5 14 
UF5 CL1 CL1 CL 0 0 N N N N N N -63.481 26.918 -18.372 4.036  0.651  -0.024 CL1 UF5 15 
UF5 H1  H1  H  0 1 N N N N N N -62.613 24.030 -17.686 1.508  2.113  0.379  H1  UF5 16 
UF5 H2  H2  H  0 1 N N N N N N -62.953 21.039 -17.291 0.088  2.997  0.091  H2  UF5 17 
UF5 H7  H3  H  0 1 N N N N N N -64.624 20.521 -20.104 -2.205 0.632  -1.194 H7  UF5 18 
UF5 H8  H4  H  0 1 N N N N N N -62.974 19.827 -20.250 -3.173 1.296  0.140  H8  UF5 19 
UF5 H4  H5  H  0 1 N N N N N N -60.558 21.849 -16.954 -2.896 3.227  1.030  H4  UF5 20 
UF5 H3  H6  H  0 1 N N N N N N -60.482 22.432 -18.652 -1.738 4.633  0.740  H3  UF5 21 
UF5 H6  H7  H  0 1 N N N N N N -61.040 19.434 -17.806 -1.476 3.919  -1.680 H6  UF5 22 
UF5 H5  H8  H  0 1 N N N N N N -60.964 20.017 -19.503 -2.633 2.513  -1.390 H5  UF5 23 
UF5 H9  H9  H  0 1 N N N N N N -63.495 20.643 -22.288 -3.345 -0.934 0.929  H9  UF5 24 
# 
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 
UF5 O2 S2  DOUB N N 1  
UF5 S2 O1  DOUB N N 2  
UF5 S2 N1  SING N N 3  
UF5 S2 C4  SING N N 4  
UF5 N1 C6  SING N N 5  
UF5 C4 S1  SING Y N 6  
UF5 C4 C3  DOUB Y N 7  
UF5 S1 C1  SING Y N 8  
UF5 C6 N2  SING N N 9  
UF5 C3 N2  SING N N 10 
UF5 C3 C2  SING Y N 11 
UF5 N2 C5  SING N N 12 
UF5 C1 C2  DOUB Y N 13 
UF5 C1 CL1 SING N N 14 
UF5 C8 C5  SING N N 15 
UF5 C8 C7  SING N N 16 
UF5 C5 C7  SING N N 17 
UF5 C2 H1  SING N N 18 
UF5 C5 H2  SING N N 19 
UF5 C6 H7  SING N N 20 
UF5 C6 H8  SING N N 21 
UF5 C7 H4  SING N N 22 
UF5 C7 H3  SING N N 23 
UF5 C8 H6  SING N N 24 
UF5 C8 H5  SING N N 25 
UF5 N1 H9  SING N N 26 
# 
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 
UF5 InChI            InChI                1.06  "InChI=1S/C8H9ClN2O2S2/c9-7-3-6-8(14-7)15(12,13)10-4-11(6)5-1-2-5/h3,5,10H,1-2,4H2" 
UF5 InChIKey         InChI                1.06  PJOUJJTUKBFKPV-UHFFFAOYSA-N                                                         
UF5 SMILES_CANONICAL CACTVS               3.385 "Clc1sc2c(c1)N(CN[S]2(=O)=O)C3CC3"                                                  
UF5 SMILES           CACTVS               3.385 "Clc1sc2c(c1)N(CN[S]2(=O)=O)C3CC3"                                                  
UF5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2c(sc1Cl)S(=O)(=O)NCN2C3CC3"                                                    
UF5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2c(sc1Cl)S(=O)(=O)NCN2C3CC3"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           UF5 
_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        "6-chloranyl-4-cyclopropyl-2,3-dihydrothieno[3,2-e][1,2,4]thiadiazine 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 
UF5 "Create component" 2023-09-05 PDBE 
UF5 "Initial release"  2023-12-27 RCSB 
# 
