data_UQI
# 
_chem_comp.id                                    UQI 
_chem_comp.name                                  "(1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-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 H24 Cl2 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-09 
_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                        479.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UQI 
_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        8CHJ 
_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 
UQI CAZ  C1  C  0 1 Y N N -6.343  6.513  -24.963 3.049  -0.651 0.337  CAZ  UQI 1  
UQI CBA  C2  C  0 1 Y N N -6.647  5.141  -25.033 4.370  -0.614 -0.073 CBA  UQI 2  
UQI CLBB CL1 CL 0 0 N N N -6.898  4.240  -23.566 5.245  -2.093 -0.318 CLBB UQI 3  
UQI CBC  C3  C  0 1 Y N N -6.728  4.437  -26.240 4.993  0.602  -0.289 CBC  UQI 4  
UQI CBD  C4  C  0 1 Y N N -6.503  5.172  -27.379 4.295  1.781  -0.094 CBD  UQI 5  
UQI CLBE CL2 CL 0 0 N N N -6.630  4.348  -28.913 5.077  3.307  -0.358 CLBE UQI 6  
UQI CBF  C5  C  0 1 Y N N -6.240  6.550  -27.348 2.974  1.742  0.316  CBF  UQI 7  
UQI CAY  C6  C  0 1 Y N N -6.129  7.215  -26.123 2.350  0.526  0.526  CAY  UQI 8  
UQI SAC  S1  S  0 1 N N R -5.915  8.934  -26.096 0.668  0.478  1.048  SAC  UQI 9  
UQI NAB  N1  N  0 1 N N N -4.910  9.197  -27.120 -0.018 1.738  0.635  NAB  UQI 10 
UQI OAD  O1  O  0 1 N N N -5.530  9.217  -24.708 0.614  0.351  2.462  OAD  UQI 11 
UQI N    N2  N  0 1 N N N -7.398  9.491  -26.383 -0.090 -0.819 0.348  N    UQI 12 
UQI CA   C7  C  0 1 N N S -8.130  10.331 -25.431 -0.091 -0.981 -1.102 CA   UQI 13 
UQI C    C8  C  0 1 N N N -9.458  9.849  -25.157 -1.398 -0.436 -1.637 C    UQI 14 
UQI O    O2  O  0 1 N N N -10.123 10.399 -24.250 -1.383 0.534  -2.376 O    UQI 15 
UQI CB   C9  C  0 1 N N N -8.111  11.823 -25.721 -0.003 -2.452 -1.493 CB   UQI 16 
UQI CAH  C10 C  0 1 N N N -8.618  12.030 -27.189 0.463  -3.378 -0.401 CAH  UQI 17 
UQI CAG  C11 C  0 1 N N N -7.815  11.251 -28.216 -0.121 -3.171 0.983  CAG  UQI 18 
UQI CAF  C12 C  0 1 N N R -7.756  9.745  -27.769 -0.761 -1.812 1.175  CAF  UQI 19 
UQI CAV  C13 C  0 1 N N S -9.137  9.084  -27.988 -2.269 -1.810 1.012  CAV  UQI 20 
UQI CAW  C14 C  0 1 N N N -9.097  8.429  -29.397 -2.826 -0.474 1.434  CAW  UQI 21 
UQI CAX  C15 C  0 1 N N N -8.855  7.078  -29.653 -3.692 -0.406 2.414  CAX  UQI 22 
UQI CAU  C16 C  0 1 N N N -9.529  8.074  -26.916 -2.703 -2.139 -0.410 CAU  UQI 23 
UQI NAM  N3  N  0 1 N N N -10.051 8.785  -25.744 -2.567 -0.999 -1.312 NAM  UQI 24 
UQI CAN  C17 C  0 1 N N N -11.424 8.306  -25.270 -3.787 -0.442 -1.927 CAN  UQI 25 
UQI CAO  C18 C  0 1 Y N N -11.376 6.884  -25.002 -4.351 0.636  -1.036 CAO  UQI 26 
UQI NAP  N4  N  0 1 Y N N -10.511 6.434  -24.090 -5.150 0.307  -0.041 NAP  UQI 27 
UQI CAQ  C19 C  0 1 Y N N -10.377 5.089  -23.781 -5.667 1.216  0.763  CAQ  UQI 28 
UQI CAR  C20 C  0 1 Y N N -11.259 4.200  -24.400 -5.384 2.557  0.588  CAR  UQI 29 
UQI CAS  C21 C  0 1 Y N N -12.221 4.651  -25.312 -4.546 2.941  -0.448 CAS  UQI 30 
UQI CAT  C22 C  0 1 Y N N -12.256 6.004  -25.646 -4.018 1.957  -1.269 CAT  UQI 31 
UQI HAZ  H1  H  0 1 N N N -6.279  7.009  -24.006 2.562  -1.601 0.505  HAZ  UQI 32 
UQI HBC  H2  H  0 1 N N N -6.953  3.381  -26.274 6.024  0.632  -0.609 HBC  UQI 33 
UQI HBF  H3  H  0 1 N N N -6.123  7.098  -28.271 2.429  2.662  0.468  HBF  UQI 34 
UQI H1   H4  H  0 1 N N N -4.059  9.548  -26.729 -0.955 1.873  0.846  H1   UQI 35 
UQI HA   H7  H  0 1 N N N -7.583  10.229 -24.482 0.744  -0.423 -1.541 HA   UQI 36 
UQI HB2  H8  H  0 1 N N N -7.087  12.211 -25.620 -0.954 -2.789 -1.908 HB2  UQI 37 
UQI HB1  H9  H  0 1 N N N -8.773  12.350 -25.018 0.720  -2.527 -2.331 HB1  UQI 38 
UQI HAJ  H10 H  0 1 N N N -8.553  13.101 -27.433 0.253  -4.415 -0.708 HAJ  UQI 39 
UQI HAI  H11 H  0 1 N N N -9.667  11.704 -27.246 1.560  -3.304 -0.322 HAI  UQI 40 
UQI HAH  H12 H  0 1 N N N -6.796  11.660 -28.277 -0.872 -3.946 1.171  HAH  UQI 41 
UQI HAG  H13 H  0 1 N N N -8.300  11.327 -29.200 0.675  -3.296 1.726  HAG  UQI 42 
UQI HAF  H14 H  0 1 N N N -7.033  9.235  -28.423 -0.560 -1.521 2.222  HAF  UQI 43 
UQI HAV  H15 H  0 1 N N N -9.896  9.880  -28.006 -2.689 -2.574 1.685  HAV  UQI 44 
UQI HAW  H16 H  0 1 N N N -9.271  9.071  -30.248 -2.511 0.427  0.928  HAW  UQI 45 
UQI HB5  H17 H  0 1 N N N -8.847  6.714  -30.670 -4.007 -1.307 2.920  HB5  UQI 46 
UQI HAX  H18 H  0 1 N N N -8.676  6.397  -28.834 -4.092 0.551  2.717  HAX  UQI 47 
UQI HB4  H19 H  0 1 N N N -10.304 7.401  -27.312 -2.153 -3.003 -0.777 HB4  UQI 48 
UQI HAU  H20 H  0 1 N N N -8.646  7.486  -26.625 -3.767 -2.430 -0.386 HAU  UQI 49 
UQI HAN  H21 H  0 1 N N N -11.702 8.843  -24.351 -3.543 -0.018 -2.901 HAN  UQI 50 
UQI HB3  H22 H  0 1 N N N -12.172 8.506  -26.052 -4.526 -1.234 -2.051 HB3  UQI 51 
UQI HAQ  H23 H  0 1 N N N -9.622  4.743  -23.090 -6.318 0.908  1.568  HAQ  UQI 52 
UQI HAR  H24 H  0 1 N N N -11.198 3.146  -24.171 -5.810 3.296  1.250  HAR  UQI 53 
UQI HAS  H25 H  0 1 N N N -12.926 3.960  -25.751 -4.308 3.982  -0.609 HAS  UQI 54 
UQI HAT  H26 H  0 1 N N N -12.950 6.368  -26.389 -3.362 2.220  -2.086 HAT  UQI 55 
# 
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 
UQI CAX  CAW  DOUB N N 1  
UQI CAW  CAV  SING N N 2  
UQI CLBE CBD  SING N N 3  
UQI CAG  CAF  SING N N 4  
UQI CAG  CAH  SING N N 5  
UQI CAV  CAF  SING N N 6  
UQI CAV  CAU  SING N N 7  
UQI CAF  N    SING N N 8  
UQI CBD  CBF  DOUB Y N 9  
UQI CBD  CBC  SING Y N 10 
UQI CBF  CAY  SING Y N 11 
UQI CAH  CB   SING N N 12 
UQI NAB  SAC  DOUB N N 13 
UQI CAU  NAM  SING N N 14 
UQI N    SAC  SING N N 15 
UQI N    CA   SING N N 16 
UQI CBC  CBA  DOUB Y N 17 
UQI CAY  SAC  SING N N 18 
UQI CAY  CAZ  DOUB Y N 19 
UQI SAC  OAD  DOUB N N 20 
UQI NAM  CAN  SING N N 21 
UQI NAM  C    SING N N 22 
UQI CB   CA   SING N N 23 
UQI CAT  CAS  DOUB Y N 24 
UQI CAT  CAO  SING Y N 25 
UQI CA   C    SING N N 26 
UQI CAS  CAR  SING Y N 27 
UQI CAN  CAO  SING N N 28 
UQI C    O    DOUB N N 29 
UQI CBA  CAZ  SING Y N 30 
UQI CBA  CLBB SING N N 31 
UQI CAO  NAP  DOUB Y N 32 
UQI CAR  CAQ  DOUB Y N 33 
UQI NAP  CAQ  SING Y N 34 
UQI CAZ  HAZ  SING N N 35 
UQI CBC  HBC  SING N N 36 
UQI CBF  HBF  SING N N 37 
UQI NAB  H1   SING N N 38 
UQI CA   HA   SING N N 39 
UQI CB   HB2  SING N N 40 
UQI CB   HB1  SING N N 41 
UQI CAH  HAJ  SING N N 42 
UQI CAH  HAI  SING N N 43 
UQI CAG  HAH  SING N N 44 
UQI CAG  HAG  SING N N 45 
UQI CAF  HAF  SING N N 46 
UQI CAV  HAV  SING N N 47 
UQI CAW  HAW  SING N N 48 
UQI CAX  HB5  SING N N 49 
UQI CAX  HAX  SING N N 50 
UQI CAU  HB4  SING N N 51 
UQI CAU  HAU  SING N N 52 
UQI CAN  HAN  SING N N 53 
UQI CAN  HB3  SING N N 54 
UQI CAQ  HAQ  SING N N 55 
UQI CAR  HAR  SING N N 56 
UQI CAS  HAS  SING N N 57 
UQI CAT  HAT  SING N N 58 
# 
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 
UQI InChI            InChI                1.06  "InChI=1S/C22H24Cl2N4O2S/c1-2-15-13-27(14-18-6-3-4-9-26-18)22(29)21-8-5-7-20(15)28(21)31(25,30)19-11-16(23)10-17(24)12-19/h2-4,6,9-12,15,20-21,25H,1,5,7-8,13-14H2/t15-,20+,21-,31+/m0/s1" 
UQI InChIKey         InChI                1.06  CQIWVXGAJXNGRQ-LXYCOFEWSA-N                                                                                                                                                                
UQI SMILES_CANONICAL CACTVS               3.385 "Clc1cc(Cl)cc(c1)[S@](=N)(=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4"                                                                                                               
UQI SMILES           CACTVS               3.385 "Clc1cc(Cl)cc(c1)[S](=N)(=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=C)Cc4ccccn4"                                                                                                                     
UQI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2[S@@](=N)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4"                                                                                                               
UQI SMILES           "OpenEye OEToolkits" 2.0.7 "C=CC1CN(C(=O)C2CCCC1N2S(=N)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4"                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           UQI 
_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-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-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 
UQI "Create component"     2023-02-09 PDBE 
UQI "Modify aromatic_flag" 2023-02-13 PDBE 
UQI "Initial release"      2023-09-06 RCSB 
# 
