data_A1H70
# 
_chem_comp.id                                    A1H70 
_chem_comp.name                                  "(1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 Cl2 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-10 
_chem_comp.pdbx_modified_date                    2024-06-07 
_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                        473.370 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H70 
_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        9EY3 
_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_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 
A1H70 C4  C1  C  0 1 N N S N N N -9.987  -16.060 19.611 3.225  -1.201 0.328  C4  A1H70 1  
A1H70 C14 C2  C  0 1 N N R N N N -8.234  -15.792 17.767 0.629  -1.355 0.250  C14 A1H70 2  
A1H70 C5  C3  C  0 1 N N N N N N -10.567 -16.965 20.708 3.457  -1.503 1.806  C5  A1H70 3  
A1H70 C6  C4  C  0 1 N N N N N N -11.876 -17.466 20.126 4.493  -0.407 2.183  C6  A1H70 4  
A1H70 C11 C5  C  0 1 N N N N N N -9.926  -14.529 15.725 0.282  1.397  1.214  C11 A1H70 5  
A1H70 C7  C6  C  0 1 N N S N N N -12.391 -16.258 19.338 4.314  0.696  1.116  C7  A1H70 6  
A1H70 C8  C7  C  0 1 N N N N N N -13.229 -15.382 20.249 5.543  0.777  0.248  C8  A1H70 7  
A1H70 C9  C8  C  0 1 N N N N N N -11.254 -14.766 17.838 2.217  1.056  -0.221 C9  A1H70 8  
A1H70 C10 C9  C  0 1 N N S N N N -10.046 -14.140 17.214 0.742  1.072  -0.236 C10 A1H70 9  
A1H70 C12 C10 C  0 1 N N N N N N -9.566  -16.000 15.632 0.962  0.370  2.112  C12 A1H70 10 
A1H70 C13 C11 C  0 1 N N N N N N -8.230  -16.243 16.314 0.561  -1.045 1.735  C13 A1H70 11 
A1H70 N1  N1  N  0 1 N N N N N N -11.165 -15.612 18.891 3.145  0.315  0.300  N1  A1H70 12 
A1H70 N2  N2  N  0 1 N N N N N N -8.781  -14.411 17.899 0.118  -0.195 -0.493 N2  A1H70 13 
A1H70 C3  C12 C  0 1 N N S N N N -8.996  -16.773 18.689 1.979  -1.674 -0.345 C3  A1H70 14 
A1H70 C1  C13 C  0 1 N N N N N N -7.611  -18.720 19.411 2.176  -1.931 -2.765 C1  A1H70 15 
A1H70 C2  C14 C  0 1 N N N N N N -7.987  -17.499 19.507 1.991  -1.125 -1.748 C2  A1H70 16 
A1H70 O1  O1  O  0 1 N N N N N N -14.303 -15.928 20.592 5.460  0.564  -0.939 O1  A1H70 17 
A1H70 O2  O2  O  0 1 N N N N N N -12.823 -14.302 20.684 6.730  1.087  0.793  O2  A1H70 18 
A1H70 O3  O3  O  0 1 N N N N N N -12.349 -14.508 17.330 2.682  1.975  -0.861 O3  A1H70 19 
A1H70 S1  S1  S  0 1 N N N N N N -7.665  -13.221 18.107 -1.128 -0.339 -1.574 S1  A1H70 20 
A1H70 O4  O4  O  0 1 N N N N N N -8.323  -11.972 17.856 -1.005 0.753  -2.476 O4  A1H70 21 
A1H70 O5  O5  O  0 1 N N N N N N -6.461  -13.524 17.393 -1.140 -1.696 -1.994 O5  A1H70 22 
A1H70 C15 C15 C  0 1 Y N N N N N -7.279  -13.321 19.817 -2.625 -0.080 -0.682 C15 A1H70 23 
A1H70 C16 C16 C  0 1 Y N N N N N -6.054  -13.800 20.228 -3.147 1.194  -0.563 C16 A1H70 24 
A1H70 C17 C17 C  0 1 Y N N N N N -5.759  -13.816 21.578 -4.322 1.398  0.138  C17 A1H70 25 
A1H70 CL1 CL1 CL 0 0 N N N N N N -4.218  -14.395 22.116 -4.978 2.999  0.287  CL1 A1H70 26 
A1H70 C18 C18 C  0 1 Y N N N N N -6.659  -13.383 22.527 -4.975 0.326  0.720  C18 A1H70 27 
A1H70 C19 C19 C  0 1 Y N N N N N -7.886  -12.926 22.097 -4.452 -0.949 0.600  C19 A1H70 28 
A1H70 CL2 CL2 CL 0 0 N N N N N N -9.092  -12.413 23.218 -5.271 -2.295 1.329  CL2 A1H70 29 
A1H70 C20 C20 C  0 1 Y N N N N N -8.210  -12.889 20.750 -3.280 -1.152 -0.106 C20 A1H70 30 
A1H70 H5  H1  H  0 1 N N N N N N -9.484  -15.203 20.084 4.092  -1.525 -0.248 H5  A1H70 31 
A1H70 H18 H2  H  0 1 N N N N N N -7.189  -15.773 18.108 -0.036 -2.198 0.057  H18 A1H70 32 
A1H70 H6  H3  H  0 1 N N N N N N -9.888  -17.804 20.920 2.536  -1.386 2.378  H6  A1H70 33 
A1H70 H7  H4  H  0 1 N N N N N N -10.744 -16.394 21.631 3.874  -2.501 1.941  H7  A1H70 34 
A1H70 H9  H5  H  0 1 N N N N N N -12.580 -17.747 20.923 4.281  -0.011 3.176  H9  A1H70 35 
A1H70 H8  H6  H  0 1 N N N N N N -11.709 -18.328 19.463 5.504  -0.812 2.145  H8  A1H70 36 
A1H70 H13 H7  H  0 1 N N N N N N -9.141  -13.925 15.247 0.614  2.395  1.499  H13 A1H70 37 
A1H70 H12 H8  H  0 1 N N N N N N -10.885 -14.350 15.218 -0.803 1.327  1.288  H12 A1H70 38 
A1H70 H10 H9  H  0 1 N N N N N N -12.992 -16.598 18.482 4.135  1.656  1.599  H10 A1H70 39 
A1H70 H11 H10 H  0 1 N N N N N N -10.203 -13.051 17.238 0.380  1.832  -0.928 H11 A1H70 40 
A1H70 H14 H11 H  0 1 N N N N N N -10.344 -16.599 16.128 2.042  0.493  2.032  H14 A1H70 41 
A1H70 H15 H12 H  0 1 N N N N N N -9.496  -16.293 14.574 0.664  0.554  3.144  H15 A1H70 42 
A1H70 H16 H13 H  0 1 N N N N N N -8.005  -17.319 16.278 -0.456 -1.220 2.087  H16 A1H70 43 
A1H70 H17 H14 H  0 1 N N N N N N -7.450  -15.687 15.773 1.224  -1.739 2.251  H17 A1H70 44 
A1H70 H4  H15 H  0 1 N N N N N N -9.545  -17.491 18.062 2.048  -2.759 -0.428 H4  A1H70 45 
A1H70 H1  H16 H  0 1 N N N N N N -8.045  -19.361 18.658 2.320  -2.988 -2.597 H1  A1H70 46 
A1H70 H2  H17 H  0 1 N N N N N N -6.860  -19.108 20.083 2.185  -1.538 -3.771 H2  A1H70 47 
A1H70 H3  H18 H  0 1 N N N N N N -7.509  -16.921 20.284 1.847  -0.068 -1.916 H3  A1H70 48 
A1H70 H22 H19 H  0 1 N N N N N N -13.448 -13.958 21.311 7.490  1.127  0.196  H22 A1H70 49 
A1H70 H19 H20 H  0 1 N N N N N N -5.335  -14.158 19.506 -2.637 2.031  -1.017 H19 A1H70 50 
A1H70 H20 H21 H  0 1 N N N N N N -6.410  -13.401 23.578 -5.892 0.485  1.267  H20 A1H70 51 
A1H70 H21 H22 H  0 1 N N N N N N -9.176  -12.528 20.430 -2.874 -2.148 -0.203 H21 A1H70 52 
# 
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 
A1H70 C12 C11 SING N N 1  
A1H70 C12 C13 SING N N 2  
A1H70 C11 C10 SING N N 3  
A1H70 C13 C14 SING N N 4  
A1H70 C10 C9  SING N N 5  
A1H70 C10 N2  SING N N 6  
A1H70 O3  C9  DOUB N N 7  
A1H70 O5  S1  DOUB N N 8  
A1H70 C14 N2  SING N N 9  
A1H70 C14 C3  SING N N 10 
A1H70 C9  N1  SING N N 11 
A1H70 O4  S1  DOUB N N 12 
A1H70 N2  S1  SING N N 13 
A1H70 S1  C15 SING N N 14 
A1H70 C3  C2  SING N N 15 
A1H70 C3  C4  SING N N 16 
A1H70 N1  C7  SING N N 17 
A1H70 N1  C4  SING N N 18 
A1H70 C7  C6  SING N N 19 
A1H70 C7  C8  SING N N 20 
A1H70 C1  C2  DOUB N N 21 
A1H70 C4  C5  SING N N 22 
A1H70 C15 C16 DOUB Y N 23 
A1H70 C15 C20 SING Y N 24 
A1H70 C6  C5  SING N N 25 
A1H70 C16 C17 SING Y N 26 
A1H70 C8  O1  DOUB N N 27 
A1H70 C8  O2  SING N N 28 
A1H70 C20 C19 DOUB Y N 29 
A1H70 C17 CL1 SING N N 30 
A1H70 C17 C18 DOUB Y N 31 
A1H70 C19 C18 SING Y N 32 
A1H70 C19 CL2 SING N N 33 
A1H70 C4  H5  SING N N 34 
A1H70 C14 H18 SING N N 35 
A1H70 C5  H6  SING N N 36 
A1H70 C5  H7  SING N N 37 
A1H70 C6  H9  SING N N 38 
A1H70 C6  H8  SING N N 39 
A1H70 C11 H13 SING N N 40 
A1H70 C11 H12 SING N N 41 
A1H70 C7  H10 SING N N 42 
A1H70 C10 H11 SING N N 43 
A1H70 C12 H14 SING N N 44 
A1H70 C12 H15 SING N N 45 
A1H70 C13 H16 SING N N 46 
A1H70 C13 H17 SING N N 47 
A1H70 C3  H4  SING N N 48 
A1H70 C1  H1  SING N N 49 
A1H70 C1  H2  SING N N 50 
A1H70 C2  H3  SING N N 51 
A1H70 O2  H22 SING N N 52 
A1H70 C16 H19 SING N N 53 
A1H70 C18 H20 SING N N 54 
A1H70 C20 H21 SING N N 55 
# 
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 
A1H70 InChI            InChI                1.06  "InChI=1S/C20H22Cl2N2O5S/c1-2-14-15-6-7-18(20(26)27)23(15)19(25)17-5-3-4-16(14)24(17)30(28,29)13-9-11(21)8-12(22)10-13/h2,8-10,14-18H,1,3-7H2,(H,26,27)/t14-,15-,16+,17-,18-/m0/s1" 
A1H70 InChIKey         InChI                1.06  SRHNUYKTBCXYAO-JCECYMMASA-N                                                                                                                                                         
A1H70 SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H]1CC[C@H]2[C@H](C=C)[C@H]3CCC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C(=O)N12"                                                                                              
A1H70 SMILES           CACTVS               3.385 "OC(=O)[CH]1CC[CH]2[CH](C=C)[CH]3CCC[CH](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C(=O)N12"                                                                                                    
A1H70 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=C[C@@H]1[C@H]2CCC[C@H](N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)C(=O)N4[C@H]1CC[C@H]4C(=O)O"                                                                                                  
A1H70 SMILES           "OpenEye OEToolkits" 2.0.7 "C=CC1C2CCCC(N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)C(=O)N4C1CCC4C(=O)O"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1H70 
_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~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H70 "Create component" 2024-04-10 PDBE 
A1H70 "Initial release"  2024-06-12 RCSB 
# 
