data_UT6
# 
_chem_comp.id                                    UT6 
_chem_comp.name                                  "(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfinyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 Cl2 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-11 
_chem_comp.pdbx_modified_date                    2023-09-01 
_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                        464.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UT6 
_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        8CHM 
_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.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 
UT6 CAC  C1  C  0 1 Y N N -2.100 -12.349 -20.515 -1.722 1.232  -0.700 CAC  UT6 1  
UT6 CAB  C2  C  0 1 Y N N -2.604 -12.718 -21.740 -2.677 2.029  -0.094 CAB  UT6 2  
UT6 CLAA CL1 CL 0 0 N N N -1.793 -12.183 -23.173 -2.314 3.683  0.287  CLAA UT6 3  
UT6 CAH  C3  C  0 1 Y N N -3.731 -13.461 -21.868 -3.922 1.507  0.207  CAH  UT6 4  
UT6 CAF  C4  C  0 1 Y N N -4.405 -13.869 -20.743 -4.211 0.189  -0.098 CAF  UT6 5  
UT6 CLAG CL2 CL 0 0 N N N -5.809 -14.844 -20.882 -5.774 -0.467 0.279  CLAG UT6 6  
UT6 CAE  C5  C  0 1 Y N N -3.926 -13.539 -19.465 -3.255 -0.607 -0.703 CAE  UT6 7  
UT6 CAD  C6  C  0 1 Y N N -2.759 -12.775 -19.376 -2.011 -0.085 -1.003 CAD  UT6 8  
UT6 SAI  S1  S  0 1 N N R -2.089 -12.306 -17.789 -0.795 -1.097 -1.780 SAI  UT6 9  
UT6 OAJ  O1  O  0 1 N N N -3.184 -12.531 -16.829 0.136  -0.149 -2.283 OAJ  UT6 10 
UT6 N    N1  N  0 1 N N N -0.942 -13.486 -17.634 0.009  -1.765 -0.495 N    UT6 11 
UT6 CA   C7  C  0 1 N N S 0.419  -13.058 -17.232 -0.383 -1.443 0.873  CA   UT6 12 
UT6 C    C8  C  0 1 N N N 1.512  -13.654 -18.029 0.535  -0.352 1.381  C    UT6 13 
UT6 O    O2  O  0 1 N N N 2.676  -13.292 -17.754 0.072  0.742  1.651  O    UT6 14 
UT6 CB   C9  C  0 1 N N N 0.635  -13.332 -15.722 -0.228 -2.650 1.791  CB   UT6 15 
UT6 CAO  C10 C  0 1 N N N 0.334  -14.796 -15.406 -0.108 -3.977 1.090  CAO  UT6 16 
UT6 CAN  C11 C  0 1 N N N -1.081 -15.142 -15.806 0.795  -4.043 -0.127 CAN  UT6 17 
UT6 CAM  C12 C  0 1 N N R -1.375 -14.846 -17.245 1.115  -2.685 -0.719 CAM  UT6 18 
UT6 CBC  C13 C  0 1 N N S -0.695 -15.884 -18.250 2.457  -2.125 -0.288 CBC  UT6 19 
UT6 CBD  C14 C  0 1 N N N -1.795 -16.834 -18.755 2.772  -0.885 -1.086 CBD  UT6 20 
UT6 CBE  C15 C  0 1 N N N -2.498 -16.632 -19.873 3.848  -0.841 -1.832 CBE  UT6 21 
UT6 CBB  C16 C  0 1 N N N 0.007  -15.196 -19.395 2.513  -1.824 1.203  CBB  UT6 22 
UT6 NAT  N2  N  0 1 N N N 1.321  -14.579 -19.004 1.845  -0.572 1.544  NAT  UT6 23 
UT6 CAU  C17 C  0 1 N N N 2.475  -15.031 -19.790 2.652  0.518  2.125  CAU  UT6 24 
UT6 CAV  C18 C  0 1 Y N N 2.229  -14.893 -21.255 3.194  1.387  1.019  CAV  UT6 25 
UT6 NAW  N3  N  0 1 Y N N 1.767  -13.715 -21.701 4.315  1.046  0.413  NAW  UT6 26 
UT6 CAX  C19 C  0 1 Y N N 1.565  -13.557 -23.030 4.826  1.775  -0.560 CAX  UT6 27 
UT6 CAY  C20 C  0 1 Y N N 1.845  -14.554 -23.937 4.198  2.932  -0.981 CAY  UT6 28 
UT6 CAZ  C21 C  0 1 Y N N 2.301  -15.783 -23.487 3.018  3.322  -0.367 CAZ  UT6 29 
UT6 CBA  C22 C  0 1 Y N N 2.509  -15.939 -22.135 2.508  2.527  0.649  CBA  UT6 30 
UT6 HAC  H1  H  0 1 N N N -1.210 -11.741 -20.444 -0.751 1.641  -0.939 HAC  UT6 31 
UT6 HAH  H2  H  0 1 N N N -4.096 -13.730 -22.848 -4.669 2.128  0.679  HAH  UT6 32 
UT6 HAE  H3  H  0 1 N N N -4.445 -13.866 -18.576 -3.480 -1.636 -0.940 HAE  UT6 33 
UT6 HA   H5  H  0 1 N N N 0.472  -11.967 -17.364 -1.419 -1.085 0.891  HA   UT6 34 
UT6 HB1  H6  H  0 1 N N N 1.679  -13.110 -15.458 0.607  -2.497 2.476  HB1  UT6 35 
UT6 HB2  H7  H  0 1 N N N -0.037 -12.688 -15.136 -1.128 -2.690 2.438  HB2  UT6 36 
UT6 HAQ  H8  H  0 1 N N N 0.457  -14.966 -14.326 0.244  -4.727 1.816  HAQ  UT6 37 
UT6 HAP  H9  H  0 1 N N N 1.034  -15.438 -15.961 -1.115 -4.304 0.784  HAP  UT6 38 
UT6 HAO  H10 H  0 1 N N N -1.774 -14.560 -15.180 1.732  -4.537 0.152  HAO  UT6 39 
UT6 HAN  H11 H  0 1 N N N -1.242 -16.216 -15.630 0.312  -4.658 -0.894 HAN  UT6 40 
UT6 HAM  H12 H  0 1 N N N -2.462 -14.920 -17.394 1.174  -2.830 -1.813 HAM  UT6 41 
UT6 HBC  H13 H  0 1 N N N 0.041  -16.471 -17.681 3.233  -2.874 -0.517 HBC  UT6 42 
UT6 HBD  H14 H  0 1 N N N -2.012 -17.716 -18.171 2.111  -0.032 -1.041 HBD  UT6 43 
UT6 HBE  H15 H  0 1 N N N -3.257 -17.341 -20.169 4.073  0.047  -2.404 HBE  UT6 44 
UT6 HB5  H16 H  0 1 N N N -2.307 -15.760 -20.481 4.509  -1.694 -1.877 HB5  UT6 45 
UT6 HB4  H17 H  0 1 N N N -0.650 -14.403 -19.781 2.103  -2.658 1.768  HB4  UT6 46 
UT6 HBB  H18 H  0 1 N N N 0.191  -15.937 -20.187 3.573  -1.736 1.497  HBB  UT6 47 
UT6 HB3  H19 H  0 1 N N N 2.672  -16.088 -19.559 2.029  1.119  2.787  HB3  UT6 48 
UT6 HAU  H20 H  0 1 N N N 3.352  -14.426 -19.517 3.481  0.094  2.693  HAU  UT6 49 
UT6 HAX  H21 H  0 1 N N N 1.171  -12.618 -23.391 5.746  1.464  -1.033 HAX  UT6 50 
UT6 HAY  H22 H  0 1 N N N 1.710  -14.379 -24.994 4.624  3.527  -1.776 HAY  UT6 51 
UT6 HAZ  H23 H  0 1 N N N 2.487  -16.594 -24.176 2.506  4.222  -0.675 HAZ  UT6 52 
UT6 HBA  H24 H  0 1 N N N 2.890  -16.875 -21.754 1.591  2.801  1.149  HBA  UT6 53 
# 
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 
UT6 CAY  CAZ DOUB Y N 1  
UT6 CAY  CAX SING Y N 2  
UT6 CAZ  CBA SING Y N 3  
UT6 CLAA CAB SING N N 4  
UT6 CAX  NAW DOUB Y N 5  
UT6 CBA  CAV DOUB Y N 6  
UT6 CAH  CAB DOUB Y N 7  
UT6 CAH  CAF SING Y N 8  
UT6 CAB  CAC SING Y N 9  
UT6 NAW  CAV SING Y N 10 
UT6 CAV  CAU SING N N 11 
UT6 CLAG CAF SING N N 12 
UT6 CAF  CAE DOUB Y N 13 
UT6 CAC  CAD DOUB Y N 14 
UT6 CBE  CBD DOUB N N 15 
UT6 CAU  NAT SING N N 16 
UT6 CAE  CAD SING Y N 17 
UT6 CBB  NAT SING N N 18 
UT6 CBB  CBC SING N N 19 
UT6 CAD  SAI SING N N 20 
UT6 NAT  C   SING N N 21 
UT6 CBD  CBC SING N N 22 
UT6 CBC  CAM SING N N 23 
UT6 C    O   DOUB N N 24 
UT6 C    CA  SING N N 25 
UT6 SAI  N   SING N N 26 
UT6 SAI  OAJ DOUB N N 27 
UT6 N    CAM SING N N 28 
UT6 N    CA  SING N N 29 
UT6 CAM  CAN SING N N 30 
UT6 CA   CB  SING N N 31 
UT6 CAN  CAO SING N N 32 
UT6 CB   CAO SING N N 33 
UT6 CAC  HAC SING N N 34 
UT6 CAH  HAH SING N N 35 
UT6 CAE  HAE SING N N 36 
UT6 CA   HA  SING N N 37 
UT6 CB   HB1 SING N N 38 
UT6 CB   HB2 SING N N 39 
UT6 CAO  HAQ SING N N 40 
UT6 CAO  HAP SING N N 41 
UT6 CAN  HAO SING N N 42 
UT6 CAN  HAN SING N N 43 
UT6 CAM  HAM SING N N 44 
UT6 CBC  HBC SING N N 45 
UT6 CBD  HBD SING N N 46 
UT6 CBE  HBE SING N N 47 
UT6 CBE  HB5 SING N N 48 
UT6 CBB  HB4 SING N N 49 
UT6 CBB  HBB SING N N 50 
UT6 CAU  HB3 SING N N 51 
UT6 CAU  HAU SING N N 52 
UT6 CAX  HAX SING N N 53 
UT6 CAY  HAY SING N N 54 
UT6 CAZ  HAZ SING N N 55 
UT6 CBA  HBA SING N N 56 
# 
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 
UT6 InChI            InChI                1.06  "InChI=1S/C22H23Cl2N3O2S/c1-2-15-13-26(14-18-6-3-4-9-25-18)22(28)21-8-5-7-20(15)27(21)30(29)19-11-16(23)10-17(24)12-19/h2-4,6,9-12,15,20-21H,1,5,7-8,13-14H2/t15-,20+,21-,30+/m0/s1" 
UT6 InChIKey         InChI                1.06  YFTZNIHUDDONNU-MIQCLTDXSA-N                                                                                                                                                          
UT6 SMILES_CANONICAL CACTVS               3.385 "Clc1cc(Cl)cc(c1)[S@@](=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4"                                                                                                            
UT6 SMILES           CACTVS               3.385 "Clc1cc(Cl)cc(c1)[S](=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=C)Cc4ccccn4"                                                                                                                   
UT6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2[S@](=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4"                                                                                                              
UT6 SMILES           "OpenEye OEToolkits" 2.0.7 "C=CC1CN(C(=O)C2CCCC1N2S(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4"                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           UT6 
_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},5~{S},6~{R})-10-[(~{R})-[3,5-bis(chloranyl)phenyl]sulfinyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-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 
UT6 "Create component" 2023-02-11 PDBE 
UT6 "Modify formula"   2023-05-15 PDBE 
UT6 "Initial release"  2023-09-06 RCSB 
# 
