data_YOQ
# 
_chem_comp.id                                    YOQ 
_chem_comp.name                                  "[3-chloro-5-(methanesulfonyl)phenyl]methyl 2-(1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 Cl N5 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-19 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        517.985 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YOQ 
_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        7G4A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_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 
YOQ C01  C1  C  0 1 Y N N N N N 10.920 5.957  -43.194 6.624   -1.338 -0.504 C01  YOQ 1  
YOQ C02  C2  C  0 1 Y N N N N N 11.254 7.253  -43.559 5.710   -2.242 0.006  C02  YOQ 2  
YOQ C04  C3  C  0 1 Y N N N N N 12.687 6.397  -45.295 4.549   -0.452 1.094  C04  YOQ 3  
YOQ C05  C4  C  0 1 Y N N N N N 12.362 5.101  -44.937 5.463   0.451  0.584  C05  YOQ 4  
YOQ C06  C5  C  0 1 Y N N N N N 11.468 4.891  -43.886 6.500   0.008  -0.215 C06  YOQ 5  
YOQ C17  C6  C  0 1 N N N N N N 14.604 10.695 -49.069 -1.139  1.611  1.730  C17  YOQ 6  
YOQ C18  C7  C  0 1 N N N N N N 13.893 10.420 -50.400 -2.320  0.714  1.342  C18  YOQ 7  
YOQ C19  C8  C  0 1 N N N N N N 12.404 10.809 -50.292 -2.394  0.615  -0.180 C19  YOQ 8  
YOQ C20  C9  C  0 1 N N N N N N 11.755 10.167 -49.038 -1.112  0.077  -0.810 C20  YOQ 9  
YOQ C21  C10 C  0 1 N N N N N N 12.566 10.456 -47.763 0.062   0.979  -0.408 C21  YOQ 10 
YOQ C22  C11 C  0 1 N N N N N N 11.606 10.607 -51.624 -2.922  1.889  -0.854 C22  YOQ 11 
YOQ C23  C12 C  0 1 N N N N N N 12.131 12.332 -50.426 -3.667  -0.076 -0.690 C23  YOQ 12 
YOQ C25  C13 C  0 1 N N N N N N 10.228 12.755 -52.132 -5.517  1.757  -0.677 C25  YOQ 13 
YOQ C26  C14 C  0 1 Y N N N N N 9.031  12.317 -52.877 -6.654  0.833  -0.485 C26  YOQ 14 
YOQ C28  C15 C  0 1 Y N N N N N 8.849  10.944 -53.269 -7.940  1.345  -0.262 C28  YOQ 15 
YOQ C03  C16 C  0 1 Y N N N N N 12.146 7.470  -44.608 4.672   -1.798 0.806  C03  YOQ 16 
YOQ CL07 CL1 CL 0 0 N N N N N N 10.543 8.595  -42.696 5.865   -3.932 -0.357 CL07 YOQ 17 
YOQ S08  S1  S  0 1 N N N N N N 11.016 3.263  -43.386 7.665   1.160  -0.865 S08  YOQ 18 
YOQ C09  C17 C  0 1 N N N N N N 9.714  2.754  -44.481 6.958   1.669  -2.457 C09  YOQ 19 
YOQ O10  O1  O  0 1 N N N N N N 12.142 2.348  -43.614 7.643   2.240  0.058  O10  YOQ 20 
YOQ O11  O2  O  0 1 N N N N N N 10.495 3.345  -42.038 8.843   0.391  -1.066 O11  YOQ 21 
YOQ C12  C18 C  0 1 N N N N N N 13.645 6.666  -46.405 3.419   0.032  1.966  C12  YOQ 22 
YOQ O13  O3  O  0 1 N N N N N N 13.330 7.951  -46.950 2.271   0.353  1.137  O13  YOQ 23 
YOQ C14  C19 C  0 1 N N N N N N 14.285 8.643  -47.655 1.169   0.803  1.765  C14  YOQ 24 
YOQ N15  N1  N  0 1 N N N N N N 13.941 9.951  -47.975 0.069   1.120  1.054  N15  YOQ 25 
YOQ O16  O4  O  0 1 N N N N N N 15.358 8.122  -48.000 1.166   0.923  2.975  O16  YOQ 26 
YOQ N24  N2  N  0 1 N N N N N N 11.007 11.937 -51.334 -4.259  1.276  -0.731 N24  YOQ 27 
YOQ O27  O5  O  0 1 N N N N N N 10.582 13.936 -52.135 -5.716  2.951  -0.787 O27  YOQ 28 
YOQ C29  C20 C  0 1 Y N N N N N 7.733  10.542 -53.972 -8.997  0.504  -0.083 C29  YOQ 29 
YOQ C30  C21 C  0 1 Y N N N N N 8.073  13.265 -53.241 -6.445  -0.540 -0.533 C30  YOQ 30 
YOQ C31  C22 C  0 1 Y N N N N N 6.930  12.870 -53.968 -7.525  -1.408 -0.350 C31  YOQ 31 
YOQ C32  C23 C  0 1 Y N N N N N 6.784  11.541 -54.313 -8.807  -0.876 -0.121 C32  YOQ 32 
YOQ N33  N3  N  0 1 Y N N N N N 5.582  11.456 -55.014 -9.647  -1.953 0.020  N33  YOQ 33 
YOQ N34  N4  N  0 1 Y N N N N N 5.109  12.769 -55.024 -8.855  -3.101 -0.121 N34  YOQ 34 
YOQ N35  N5  N  0 1 Y N N N N N 5.903  13.611 -54.400 -7.635  -2.758 -0.342 N35  YOQ 35 
YOQ H36  H1  H  0 1 N N N N N N 10.237 5.781  -42.376 7.438   -1.684 -1.125 H36  YOQ 36 
YOQ H38  H2  H  0 1 N N N N N N 12.794 4.263  -45.464 5.366   1.503  0.809  H38  YOQ 37 
YOQ H45  H3  H  0 1 N N N N N N 14.565 11.773 -48.852 -1.340  2.636  1.418  H45  YOQ 38 
YOQ H44  H4  H  0 1 N N N N N N 15.653 10.374 -49.144 -0.995  1.579  2.810  H44  YOQ 39 
YOQ H46  H5  H  0 1 N N N N N N 14.368 11.013 -51.196 -2.178  -0.280 1.765  H46  YOQ 40 
YOQ H47  H6  H  0 1 N N N N N N 13.973 9.350  -50.642 -3.246  1.145  1.724  H47  YOQ 41 
YOQ H49  H7  H  0 1 N N N N N N 10.741 10.574 -48.914 -0.930  -0.938 -0.456 H49  YOQ 42 
YOQ H48  H8  H  0 1 N N N N N N 11.698 9.078  -49.185 -1.213  0.073  -1.895 H48  YOQ 43 
YOQ H51  H9  H  0 1 N N N N N N 12.108 9.944  -46.904 0.998   0.528  -0.737 H51  YOQ 44 
YOQ H50  H10 H  0 1 N N N N N N 12.591 11.539 -47.573 -0.055  1.958  -0.871 H50  YOQ 45 
YOQ H52  H11 H  0 1 N N N N N N 12.222 10.562 -52.534 -2.794  2.789  -0.252 H52  YOQ 46 
YOQ H53  H12 H  0 1 N N N N N N 10.897 9.766  -51.619 -2.588  2.013  -1.884 H53  YOQ 47 
YOQ H55  H13 H  0 1 N N N N N N 11.824 12.833 -49.496 -3.553  -0.537 -1.671 H55  YOQ 48 
YOQ H54  H14 H  0 1 N N N N N N 12.936 12.909 -50.905 -4.131  -0.738 0.041  H54  YOQ 49 
YOQ H56  H15 H  0 1 N N N N N N 9.601  10.215 -53.007 -8.093  2.414  -0.230 H56  YOQ 50 
YOQ H37  H16 H  0 1 N N N N N N 12.416 8.478  -44.886 3.958   -2.503 1.205  H37  YOQ 51 
YOQ H41  H17 H  0 1 N N N N N N 9.388  1.737  -44.216 5.983   2.126  -2.292 H41  YOQ 52 
YOQ H40  H18 H  0 1 N N N N N N 8.865  3.447  -44.388 7.621   2.390  -2.935 H40  YOQ 53 
YOQ H39  H19 H  0 1 N N N N N N 10.082 2.762  -45.517 6.846   0.796  -3.100 H39  YOQ 54 
YOQ H43  H20 H  0 1 N N N N N N 14.675 6.665  -46.019 3.147   -0.750 2.675  H43  YOQ 55 
YOQ H42  H21 H  0 1 N N N N N N 13.544 5.894  -47.182 3.735   0.922  2.510  H42  YOQ 56 
YOQ H57  H22 H  0 1 N N N N N N 7.587  9.509  -54.252 -9.984  0.908  0.089  H57  YOQ 57 
YOQ H58  H23 H  0 1 N N N N N N 8.207  14.301 -52.966 -5.455  -0.933 -0.710 H58  YOQ 58 
YOQ H59  H24 H  0 1 N N N N N N 5.158  10.644 -55.416 -10.602 -1.925 0.185  H59  YOQ 59 
# 
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 
YOQ C01 C02  DOUB Y N 1  
YOQ C01 C06  SING Y N 2  
YOQ C02 C03  SING Y N 3  
YOQ C02 CL07 SING N N 4  
YOQ C03 C04  DOUB Y N 5  
YOQ C04 C05  SING Y N 6  
YOQ C04 C12  SING N N 7  
YOQ C05 C06  DOUB Y N 8  
YOQ C06 S08  SING N N 9  
YOQ S08 C09  SING N N 10 
YOQ S08 O10  DOUB N N 11 
YOQ S08 O11  DOUB N N 12 
YOQ C12 O13  SING N N 13 
YOQ O13 C14  SING N N 14 
YOQ C14 N15  SING N N 15 
YOQ C14 O16  DOUB N N 16 
YOQ N15 C17  SING N N 17 
YOQ N15 C21  SING N N 18 
YOQ C17 C18  SING N N 19 
YOQ C18 C19  SING N N 20 
YOQ C19 C20  SING N N 21 
YOQ C19 C22  SING N N 22 
YOQ C19 C23  SING N N 23 
YOQ C20 C21  SING N N 24 
YOQ C22 N24  SING N N 25 
YOQ C23 N24  SING N N 26 
YOQ N24 C25  SING N N 27 
YOQ C25 C26  SING N N 28 
YOQ C25 O27  DOUB N N 29 
YOQ C26 C28  DOUB Y N 30 
YOQ C26 C30  SING Y N 31 
YOQ C28 C29  SING Y N 32 
YOQ C29 C32  DOUB Y N 33 
YOQ C30 C31  DOUB Y N 34 
YOQ C31 C32  SING Y N 35 
YOQ C31 N35  SING Y N 36 
YOQ C32 N33  SING Y N 37 
YOQ N33 N34  SING Y N 38 
YOQ N34 N35  DOUB Y N 39 
YOQ C01 H36  SING N N 40 
YOQ C05 H38  SING N N 41 
YOQ C17 H45  SING N N 42 
YOQ C17 H44  SING N N 43 
YOQ C18 H46  SING N N 44 
YOQ C18 H47  SING N N 45 
YOQ C20 H49  SING N N 46 
YOQ C20 H48  SING N N 47 
YOQ C21 H51  SING N N 48 
YOQ C21 H50  SING N N 49 
YOQ C22 H52  SING N N 50 
YOQ C22 H53  SING N N 51 
YOQ C23 H55  SING N N 52 
YOQ C23 H54  SING N N 53 
YOQ C28 H56  SING N N 54 
YOQ C03 H37  SING N N 55 
YOQ C09 H41  SING N N 56 
YOQ C09 H40  SING N N 57 
YOQ C09 H39  SING N N 58 
YOQ C12 H43  SING N N 59 
YOQ C12 H42  SING N N 60 
YOQ C29 H57  SING N N 61 
YOQ C30 H58  SING N N 62 
YOQ N33 H59  SING N N 63 
# 
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 
YOQ SMILES           ACDLabs              12.01 "CS(=O)(=O)c1cc(cc(Cl)c1)COC(=O)N1CCC2(CC1)CN(C2)C(=O)c1cc2nn[NH]c2cc1"                                                                                                          
YOQ InChI            InChI                1.06  "InChI=1S/C23H24ClN5O5S/c1-35(32,33)18-9-15(8-17(24)11-18)12-34-22(31)28-6-4-23(5-7-28)13-29(14-23)21(30)16-2-3-19-20(10-16)26-27-25-19/h2-3,8-11H,4-7,12-14H2,1H3,(H,25,26,27)" 
YOQ InChIKey         InChI                1.06  KJIYUARBMWVZFP-UHFFFAOYSA-N                                                                                                                                                      
YOQ SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)c1cc(Cl)cc(COC(=O)N2CCC3(CC2)CN(C3)C(=O)c4ccc5[nH]nnc5c4)c1"                                                                                                        
YOQ SMILES           CACTVS               3.385 "C[S](=O)(=O)c1cc(Cl)cc(COC(=O)N2CCC3(CC2)CN(C3)C(=O)c4ccc5[nH]nnc5c4)c1"                                                                                                        
YOQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1cc(cc(c1)Cl)COC(=O)N2CCC3(CC2)CN(C3)C(=O)c4ccc5c(c4)nn[nH]5"                                                                                                        
YOQ SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1cc(cc(c1)Cl)COC(=O)N2CCC3(CC2)CN(C3)C(=O)c4ccc5c(c4)nn[nH]5"                                                                                                        
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
YOQ "SYSTEMATIC NAME" ACDLabs              12.01 "[3-chloro-5-(methanesulfonyl)phenyl]methyl 2-(1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate"      
YOQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3-chloranyl-5-methylsulfonyl-phenyl)methyl 2-(1~{H}-benzotriazol-5-ylcarbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YOQ "Create component" 2023-06-19 RCSB 
YOQ "Initial release"  2024-12-18 RCSB 
# 
