data_A1LV9
# 
_chem_comp.id                                    A1LV9 
_chem_comp.name                                  "(1~{R},3~{R},4~{S},5~{S})-3-(2-chloranyl-4-methylsulfonyl-phenyl)carbonyl-4-oxidanyl-bicyclo[3.2.1]octan-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 Cl O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-12 
_chem_comp.pdbx_modified_date                    2024-12-27 
_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                        356.821 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LV9 
_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        8XLW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LV9 C10 C1  C  0 1 Y N N N N N 2.070  -2.391 83.235 -0.249 0.490  0.049  C10 A1LV9 1  
A1LV9 C13 C2  C  0 1 Y N N N N N 1.450  -0.723 85.149 -1.852 -1.280 0.316  C13 A1LV9 2  
A1LV9 C15 C3  C  0 1 Y N N N N N -0.430 -2.194 83.966 -2.604 0.972  -0.043 C15 A1LV9 3  
A1LV9 C01 C4  C  0 1 N N S N N N 4.944  -5.674 84.546 4.725  -0.280 0.725  C01 A1LV9 4  
A1LV9 C02 C5  C  0 1 N N N N N N 6.124  -5.423 83.896 5.069  -0.445 -0.777 C02 A1LV9 5  
A1LV9 C03 C6  C  0 1 N N R N N N 6.018  -5.600 82.481 3.952  -1.419 -1.246 C03 A1LV9 6  
A1LV9 C04 C7  C  0 1 N N N N N N 5.129  -4.573 81.871 2.663  -0.604 -1.190 C04 A1LV9 7  
A1LV9 C05 C8  C  0 1 N N R N N N 3.842  -4.247 82.662 2.272  -0.045 0.162  C05 A1LV9 8  
A1LV9 C06 C9  C  0 1 N N S N N N 3.755  -4.793 84.135 3.499  0.638  0.822  C06 A1LV9 9  
A1LV9 C09 C10 C  0 1 N N N N N N 3.085  -2.997 82.299 1.149  0.945  -0.010 C09 A1LV9 10 
A1LV9 C12 C11 C  0 1 Y N N N N N 2.510  -1.346 84.253 -0.540 -0.861 0.263  C12 A1LV9 11 
A1LV9 C14 C12 C  0 1 Y N N N N N 0.010  -1.169 84.981 -2.881 -0.368 0.158  C14 A1LV9 12 
A1LV9 C16 C13 C  0 1 Y N N N N N 0.626  -2.792 83.097 -1.294 1.408  -0.104 C16 A1LV9 13 
A1LV9 C18 C14 C  0 1 N N N N N N 4.532  -7.033 83.897 4.330  -1.702 1.175  C18 A1LV9 14 
A1LV9 C19 C15 C  0 1 N N N N N N 5.242  -6.940 82.415 3.875  -2.450 -0.092 C19 A1LV9 15 
A1LV9 C23 C16 C  0 1 N N N N N N -0.846 1.233  86.421 -4.953 -1.324 -1.510 C23 A1LV9 16 
A1LV9 O07 O1  O  0 1 N N N N N N 2.475  -5.177 84.530 3.198  0.937  2.187  O07 A1LV9 17 
A1LV9 O08 O2  O  0 1 N N N N N N 5.369  -4.014 80.857 1.990  -0.413 -2.175 O08 A1LV9 18 
A1LV9 O11 O3  O  0 1 N N N N N N 3.266  -2.440 81.259 1.397  2.118  -0.195 O11 A1LV9 19 
A1LV9 O21 O4  O  0 1 N N N N N N -1.667 -1.327 87.110 -4.511 -2.095 1.005  O21 A1LV9 20 
A1LV9 O22 O5  O  0 1 N N N N N N -2.528 -0.396 85.203 -5.285 0.226  0.636  O22 A1LV9 21 
A1LV9 S20 S1  S  0 1 N N N N N N -1.290 -0.469 85.984 -4.555 -0.917 0.212  S20 A1LV9 22 
A1LV9 CL1 CL1 CL 0 0 N N N N N N 0.101  -3.992 81.909 -0.947 3.088  -0.370 CL1 A1LV9 23 
A1LV9 H1  H1  H  0 1 N N N N N N 1.716  0.019  85.887 -2.077 -2.323 0.481  H1  A1LV9 24 
A1LV9 H2  H2  H  0 1 N N N N N N -1.466 -2.483 83.872 -3.412 1.678  -0.165 H2  A1LV9 25 
A1LV9 H3  H3  H  0 1 N N N N N N 5.031  -5.760 85.639 5.568  0.108  1.296  H3  A1LV9 26 
A1LV9 H4  H4  H  0 1 N N N N N N 6.892  -6.110 84.281 5.002  0.508  -1.301 H4  A1LV9 27 
A1LV9 H5  H5  H  0 1 N N N N N N 6.425  -4.385 84.100 6.056  -0.891 -0.905 H5  A1LV9 28 
A1LV9 H6  H6  H  0 1 N N N N N N 6.991  -5.670 81.973 4.142  -1.867 -2.221 H6  A1LV9 29 
A1LV9 H7  H7  H  0 1 N N N N N N 3.176  -4.982 82.186 1.944  -0.858 0.810  H7  A1LV9 30 
A1LV9 H8  H8  H  0 1 N N N N N N 3.935  -3.880 84.721 3.729  1.561  0.291  H8  A1LV9 31 
A1LV9 H9  H9  H  0 1 N N N N N N 3.547  -1.055 84.336 0.262  -1.575 0.386  H9  A1LV9 32 
A1LV9 H10 H10 H  0 1 N N N N N N 3.439  -7.119 83.811 5.189  -2.206 1.618  H10 A1LV9 33 
A1LV9 H11 H11 H  0 1 N N N N N N 4.922  -7.885 84.473 3.513  -1.654 1.895  H11 A1LV9 34 
A1LV9 H12 H12 H  0 1 N N N N N N 4.487  -6.920 81.616 2.852  -2.804 0.029  H12 A1LV9 35 
A1LV9 H13 H13 H  0 1 N N N N N N 5.927  -7.785 82.251 4.542  -3.289 -0.292 H13 A1LV9 36 
A1LV9 H14 H14 H  0 1 N N N N N N -1.642 1.673  87.040 -4.280 -2.105 -1.865 H14 A1LV9 37 
A1LV9 H15 H15 H  0 1 N N N N N N 0.098  1.232  86.985 -5.983 -1.677 -1.572 H15 A1LV9 38 
A1LV9 H16 H16 H  0 1 N N N N N N -0.724 1.827  85.503 -4.837 -0.435 -2.130 H16 A1LV9 39 
A1LV9 H17 H17 H  0 1 N N N N N N 2.501  -5.494 85.425 2.444  1.531  2.302  H17 A1LV9 40 
# 
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 
A1LV9 O08 C04 DOUB N N 1  
A1LV9 O11 C09 DOUB N N 2  
A1LV9 C04 C03 SING N N 3  
A1LV9 C04 C05 SING N N 4  
A1LV9 CL1 C16 SING N N 5  
A1LV9 C09 C05 SING N N 6  
A1LV9 C09 C10 SING N N 7  
A1LV9 C19 C03 SING N N 8  
A1LV9 C19 C18 SING N N 9  
A1LV9 C03 C02 SING N N 10 
A1LV9 C05 C06 SING N N 11 
A1LV9 C16 C10 DOUB Y N 12 
A1LV9 C16 C15 SING Y N 13 
A1LV9 C10 C12 SING Y N 14 
A1LV9 C02 C01 SING N N 15 
A1LV9 C18 C01 SING N N 16 
A1LV9 C15 C14 DOUB Y N 17 
A1LV9 C06 O07 SING N N 18 
A1LV9 C06 C01 SING N N 19 
A1LV9 C12 C13 DOUB Y N 20 
A1LV9 C14 C13 SING Y N 21 
A1LV9 C14 S20 SING N N 22 
A1LV9 O22 S20 DOUB N N 23 
A1LV9 S20 C23 SING N N 24 
A1LV9 S20 O21 DOUB N N 25 
A1LV9 C13 H1  SING N N 26 
A1LV9 C15 H2  SING N N 27 
A1LV9 C01 H3  SING N N 28 
A1LV9 C02 H4  SING N N 29 
A1LV9 C02 H5  SING N N 30 
A1LV9 C03 H6  SING N N 31 
A1LV9 C05 H7  SING N N 32 
A1LV9 C06 H8  SING N N 33 
A1LV9 C12 H9  SING N N 34 
A1LV9 C18 H10 SING N N 35 
A1LV9 C18 H11 SING N N 36 
A1LV9 C19 H12 SING N N 37 
A1LV9 C19 H13 SING N N 38 
A1LV9 C23 H14 SING N N 39 
A1LV9 C23 H15 SING N N 40 
A1LV9 C23 H16 SING N N 41 
A1LV9 O07 H17 SING N N 42 
# 
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 
A1LV9 InChI            InChI                1.06  "InChI=1S/C16H17ClO5S/c1-23(21,22)10-4-5-11(12(17)7-10)16(20)13-14(18)8-2-3-9(6-8)15(13)19/h4-5,7-9,13-14,18H,2-3,6H2,1H3/t8-,9+,13+,14-/m0/s1" 
A1LV9 InChIKey         InChI                1.06  JOLMHOKSTKCQDK-DZLLMUEISA-N                                                                                                                     
A1LV9 SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)[C@@H]2[C@@H](O)[C@H]3CC[C@H](C3)C2=O"                                                                          
A1LV9 SMILES           CACTVS               3.385 "C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)[CH]2[CH](O)[CH]3CC[CH](C3)C2=O"                                                                                
A1LV9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)[C@@H]2[C@H]([C@H]3CC[C@H](C3)C2=O)O"                                                                             
A1LV9 SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)C2C(C3CCC(C3)C2=O)O"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1LV9 
_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        "(1~{R},3~{R},4~{S},5~{S})-3-(2-chloranyl-4-methylsulfonyl-phenyl)carbonyl-4-oxidanyl-bicyclo[3.2.1]octan-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LV9 "Create component" 2024-01-12 PDBJ 
A1LV9 "Initial release"  2025-01-01 RCSB 
# 
