data_UCO
# 
_chem_comp.id                                    UCO 
_chem_comp.name                                  "2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H44 Cl N O11 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-01 
_chem_comp.pdbx_modified_date                    2023-04-21 
_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                        782.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UCO 
_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        8CCD 
_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 
UCO CBZ  C1  C  0 1 N N N 11.047 -8.878 -5.207  -1.634 0.480  -3.964 CBZ  UCO 1  
UCO OBY  O1  O  0 1 N N N 12.326 -8.254 -4.984  -2.136 -0.818 -3.639 OBY  UCO 2  
UCO CBS  C2  C  0 1 Y N N 12.916 -7.606 -6.026  -2.606 -0.999 -2.376 CBS  UCO 3  
UCO CBR  C3  C  0 1 Y N N 12.281 -7.460 -7.247  -2.591 0.052  -1.472 CBR  UCO 4  
UCO CBT  C4  C  0 1 Y N N 14.217 -7.081 -5.876  -3.108 -2.237 -1.992 CBT  UCO 5  
UCO OBX  O2  O  0 1 N N N 14.930 -7.200 -4.721  -3.130 -3.269 -2.878 OBX  UCO 6  
UCO CCA  C5  C  0 1 N N N 14.252 -7.180 -3.466  -1.937 -4.046 -2.999 CCA  UCO 7  
UCO CBU  C6  C  0 1 Y N N 14.870 -6.416 -6.922  -3.588 -2.417 -0.700 CBU  UCO 8  
UCO OBW  O3  O  0 1 N N N 16.135 -5.944 -6.672  -4.080 -3.626 -0.319 OBW  UCO 9  
UCO CCB  C7  C  0 1 N N N 16.599 -5.019 -7.642  -4.556 -3.739 1.024  CCB  UCO 10 
UCO CBV  C8  C  0 1 Y N N 14.212 -6.262 -8.139  -3.564 -1.362 0.200  CBV  UCO 11 
UCO CBK  C9  C  0 1 Y N N 12.913 -6.784 -8.292  -3.074 -0.130 -0.189 CBK  UCO 12 
UCO CBJ  C10 C  0 1 N N S 12.270 -6.675 -9.541  -3.049 1.013  0.792  CBJ  UCO 13 
UCO CBL  C11 C  0 1 Y N N 13.099 -7.518 -10.580 -3.950 2.117  0.300  CBL  UCO 14 
UCO SBP  S1  S  0 1 Y N N 12.845 -7.511 -12.169 -3.768 2.969  -1.228 SBP  UCO 15 
UCO CBO  C12 C  0 1 Y N N 13.984 -8.565 -12.523 -5.185 3.953  -0.882 CBO  UCO 16 
UCO CLBQ CL1 CL 0 0 N N N 14.328 -9.115 -14.169 -5.825 5.186  -1.923 CLBQ UCO 17 
UCO CBN  C13 C  0 1 Y N N 14.615 -8.970 -11.407 -5.692 3.606  0.303  CBN  UCO 18 
UCO CBM  C14 C  0 1 Y N N 14.114 -8.378 -10.308 -5.010 2.593  0.955  CBM  UCO 19 
UCO CBH  C15 C  0 1 N N N 12.092 -5.213 -9.982  -1.641 1.535  0.921  CBH  UCO 20 
UCO OBI  O4  O  0 1 N N N 12.823 -4.756 -10.854 -0.754 1.060  0.243  OBI  UCO 21 
UCO N    N1  N  0 1 N N N 11.096 -4.513 -9.409  -1.367 2.528  1.790  N    UCO 22 
UCO CBF  C16 C  0 1 N N N 10.175 -5.037 -8.387  -2.411 3.052  2.681  CBF  UCO 23 
UCO CBE  C17 C  0 1 N N N 8.817  -4.809 -8.808  -1.902 2.994  4.125  CBE  UCO 24 
UCO CBD  C18 C  0 1 N N N 8.621  -3.377 -8.948  -0.565 3.732  4.220  CBD  UCO 25 
UCO CB   C19 C  0 1 N N N 9.394  -2.847 -10.103 0.464  3.048  3.317  CB   UCO 26 
UCO CA   C20 C  0 1 N N S 10.918 -3.101 -9.786  -0.017 3.103  1.868  CA   UCO 27 
UCO C    C21 C  0 1 N N N 11.500 -2.194 -8.809  0.922  2.313  0.993  C    UCO 28 
UCO O    O5  O  0 1 N N N 11.279 -0.994 -8.860  1.305  2.776  -0.055 O    UCO 29 
UCO OAO  O6  O  0 1 N N N 12.383 -2.690 -7.895  1.332  1.094  1.379  OAO  UCO 30 
UCO CAM  C22 C  0 1 N N R 12.736 -1.901 -6.676  2.249  0.397  0.494  CAM  UCO 31 
UCO CAN  C23 C  0 1 Y N N 11.925 -2.475 -5.635  3.654  0.880  0.745  CAN  UCO 32 
UCO CAP  C24 C  0 1 Y N N 10.863 -1.769 -5.038  4.514  1.085  -0.317 CAP  UCO 33 
UCO CAT  C25 C  0 1 Y N N 12.087 -3.820 -5.276  4.081  1.123  2.038  CAT  UCO 34 
UCO CAS  C26 C  0 1 Y N N 11.238 -4.405 -4.332  5.369  1.567  2.271  CAS  UCO 35 
UCO CAR  C27 C  0 1 Y N N 10.210 -3.696 -3.727  6.234  1.769  1.213  CAR  UCO 36 
UCO CAQ  C28 C  0 1 Y N N 10.012 -2.352 -4.084  5.807  1.530  -0.085 CAQ  UCO 37 
UCO OAU  O7  O  0 1 N N N 9.000  -1.588 -3.539  6.654  1.732  -1.128 OAU  UCO 38 
UCO CAV  C29 C  0 1 N N N 8.037  -2.144 -2.616  7.971  2.191  -0.815 CAV  UCO 39 
UCO CAW  C30 C  0 1 N N N 8.685  -2.506 -1.274  8.761  2.357  -2.088 CAW  UCO 40 
UCO OAY  O8  O  0 1 N N N 9.816  -1.993 -0.986  8.249  2.108  -3.154 OAY  UCO 41 
UCO OAX  O9  O  0 1 N N N 8.018  -3.319 -0.582  10.033 2.781  -2.037 OAX  UCO 42 
UCO CAL  C31 C  0 1 N N N 14.291 -1.941 -6.483  2.171  -1.107 0.762  CAL  UCO 43 
UCO CAK  C32 C  0 1 N N N 14.732 -0.989 -5.363  0.786  -1.624 0.369  CAK  UCO 44 
UCO CAD  C33 C  0 1 Y N N 14.507 0.309  -5.868  0.684  -3.091 0.700  CAD  UCO 45 
UCO CAC  C34 C  0 1 Y N N 15.398 0.819  -6.811  1.148  -4.034 -0.198 CAC  UCO 46 
UCO CAE  C35 C  0 1 Y N N 13.373 1.068  -5.480  0.133  -3.490 1.903  CAE  UCO 47 
UCO CAF  C36 C  0 1 Y N N 13.179 2.324  -6.047  0.038  -4.834 2.211  CAF  UCO 48 
UCO CAA  C37 C  0 1 Y N N 14.095 2.814  -7.006  0.496  -5.785 1.314  CAA  UCO 49 
UCO OAG  O10 O  0 1 N N N 14.056 4.015  -7.617  0.403  -7.108 1.615  OAG  UCO 50 
UCO CAH  C38 C  0 1 N N N 13.054 4.940  -7.200  -0.178 -7.446 2.876  CAH  UCO 51 
UCO CAB  C39 C  0 1 Y N N 15.184 2.059  -7.399  1.061  -5.383 0.107  CAB  UCO 52 
UCO OAI  O11 O  0 1 N N N 15.999 2.639  -8.329  1.512  -6.313 -0.777 OAI  UCO 53 
UCO CAJ  C40 C  0 1 N N N 16.855 1.738  -9.027  2.080  -5.827 -1.995 CAJ  UCO 54 
UCO HB6  H1  H  0 1 N N N 10.705 -9.356 -4.277  -0.802 0.724  -3.304 HB6  UCO 55 
UCO HB7  H2  H  0 1 N N N 10.317 -8.116 -5.518  -1.291 0.488  -4.999 HB7  UCO 56 
UCO HBZ  H3  H  0 1 N N N 11.143 -9.638 -5.996  -2.427 1.218  -3.838 HBZ  UCO 57 
UCO HBR  H4  H  0 1 N N N 11.293 -7.871 -7.392  -2.200 1.014  -1.769 HBR  UCO 58 
UCO HCC  H5  H  0 1 N N N 14.984 -7.287 -2.652  -2.056 -4.773 -3.802 HCC  UCO 59 
UCO HCA  H6  H  0 1 N N N 13.716 -6.226 -3.354  -1.097 -3.389 -3.225 HCA  UCO 60 
UCO HCB  H7  H  0 1 N N N 13.533 -8.011 -3.425  -1.747 -4.568 -2.061 HCB  UCO 61 
UCO HCD  H8  H  0 1 N N N 17.613 -4.686 -7.377  -3.743 -3.522 1.717  HCD  UCO 62 
UCO HCE  H9  H  0 1 N N N 16.618 -5.503 -8.630  -5.368 -3.029 1.183  HCE  UCO 63 
UCO HCF  H10 H  0 1 N N N 15.925 -4.150 -7.672  -4.920 -4.752 1.197  HCF  UCO 64 
UCO HBV  H11 H  0 1 N N N 14.693 -5.747 -8.958  -3.936 -1.502 1.204  HBV  UCO 65 
UCO HBJ  H12 H  0 1 N N N 11.270 -7.129 -9.477  -3.398 0.665  1.764  HBJ  UCO 66 
UCO HBN  H13 H  0 1 N N N 15.425 -9.684 -11.394 -6.568 4.080  0.721  HBN  UCO 67 
UCO HBM  H14 H  0 1 N N N 14.482 -8.567 -9.310  -5.316 2.213  1.918  HBM  UCO 68 
UCO HB5  H15 H  0 1 N N N 10.344 -6.116 -8.259  -2.635 4.085  2.414  HB5  UCO 69 
UCO HBF  H16 H  0 1 N N N 10.355 -4.522 -7.432  -3.312 2.446  2.585  HBF  UCO 70 
UCO HB4  H17 H  0 1 N N N 8.121  -5.208 -8.055  -2.627 3.468  4.786  HB4  UCO 71 
UCO HBE  H18 H  0 1 N N N 8.638  -5.306 -9.773  -1.765 1.954  4.421  HBE  UCO 72 
UCO HB3  H19 H  0 1 N N N 8.958  -2.876 -8.029  -0.697 4.766  3.901  HB3  UCO 73 
UCO HBD  H20 H  0 1 N N N 7.552  -3.173 -9.106  -0.212 3.714  5.251  HBD  UCO 74 
UCO HB2  H21 H  0 1 N N N 9.206  -1.770 -10.222 1.423  3.559  3.401  HB2  UCO 75 
UCO HB1  H22 H  0 1 N N N 9.106  -3.373 -11.025 0.576  2.008  3.624  HB1  UCO 76 
UCO HA   H23 H  0 1 N N N 11.454 -2.949 -10.735 -0.048 4.139  1.532  HA   UCO 77 
UCO HAR  H24 H  0 1 N N N 12.442 -0.853 -6.835  1.976  0.596  -0.542 HAR  UCO 78 
UCO HAS  H25 H  0 1 N N N 10.696 -0.741 -5.324  4.179  0.899  -1.327 HAS  UCO 79 
UCO HAV  H26 H  0 1 N N N 12.871 -4.407 -5.731  3.406  0.965  2.866  HAV  UCO 80 
UCO HAU  H27 H  0 1 N N N 11.387 -5.441 -4.065  5.700  1.756  3.282  HAU  UCO 81 
UCO HAT  H28 H  0 1 N N N 9.573  -4.169 -2.994  7.240  2.116  1.396  HAT  UCO 82 
UCO HAW  H29 H  0 1 N N N 7.242  -1.404 -2.441  7.909  3.149  -0.299 HAW  UCO 83 
UCO HAX  H30 H  0 1 N N N 7.601  -3.052 -3.059  8.466  1.463  -0.172 HAX  UCO 84 
UCO H1   H31 H  0 1 N N N 8.487  -3.511 0.221   10.499 2.872  -2.879 H1   UCO 85 
UCO HAP  H32 H  0 1 N N N 14.595 -2.966 -6.224  2.931  -1.621 0.174  HAP  UCO 86 
UCO HAQ  H33 H  0 1 N N N 14.778 -1.641 -7.423  2.342  -1.297 1.822  HAQ  UCO 87 
UCO HAN  H34 H  0 1 N N N 14.134 -1.158 -4.455  0.023  -1.074 0.919  HAN  UCO 88 
UCO HAO  H35 H  0 1 N N N 15.798 -1.133 -5.132  0.635  -1.482 -0.701 HAO  UCO 89 
UCO HAC  H36 H  0 1 N N N 16.267 0.241  -7.088  1.579  -3.720 -1.137 HAC  UCO 90 
UCO HAE  H37 H  0 1 N N N 12.672 0.678  -4.757  -0.225 -2.750 2.604  HAE  UCO 91 
UCO HAF  H38 H  0 1 N N N 12.330 2.924  -5.755  -0.393 -5.143 3.152  HAF  UCO 92 
UCO HAJ  H39 H  0 1 N N N 13.146 5.868  -7.783  -0.192 -8.530 2.991  HAJ  UCO 93 
UCO HAH  H40 H  0 1 N N N 12.059 4.501  -7.364  0.412  -7.004 3.679  HAH  UCO 94 
UCO HAI  H41 H  0 1 N N N 13.184 5.164  -6.131  -1.198 -7.063 2.921  HAI  UCO 95 
UCO HAK  H42 H  0 1 N N N 17.467 2.298  -9.749  2.940  -5.197 -1.769 HAK  UCO 96 
UCO HAL  H43 H  0 1 N N N 17.512 1.226  -8.309  2.399  -6.670 -2.609 HAL  UCO 97 
UCO HAM  H44 H  0 1 N N N 16.246 0.994  -9.562  1.335  -5.244 -2.537 HAM  UCO 98 
# 
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 
UCO CLBQ CBO SING N N 1   
UCO CBO  SBP SING Y N 2   
UCO CBO  CBN DOUB Y N 3   
UCO SBP  CBL SING Y N 4   
UCO CBN  CBM SING Y N 5   
UCO OBI  CBH DOUB N N 6   
UCO CBL  CBM DOUB Y N 7   
UCO CBL  CBJ SING N N 8   
UCO CB   CA  SING N N 9   
UCO CB   CBD SING N N 10  
UCO CBH  CBJ SING N N 11  
UCO CBH  N   SING N N 12  
UCO CA   N   SING N N 13  
UCO CA   C   SING N N 14  
UCO CBJ  CBK SING N N 15  
UCO N    CBF SING N N 16  
UCO CAJ  OAI SING N N 17  
UCO CBD  CBE SING N N 18  
UCO O    C   DOUB N N 19  
UCO C    OAO SING N N 20  
UCO CBE  CBF SING N N 21  
UCO OAI  CAB SING N N 22  
UCO CBK  CBV DOUB Y N 23  
UCO CBK  CBR SING Y N 24  
UCO CBV  CBU SING Y N 25  
UCO OAO  CAM SING N N 26  
UCO CCB  OBW SING N N 27  
UCO OAG  CAH SING N N 28  
UCO OAG  CAA SING N N 29  
UCO CAB  CAA DOUB Y N 30  
UCO CAB  CAC SING Y N 31  
UCO CBR  CBS DOUB Y N 32  
UCO CAA  CAF SING Y N 33  
UCO CBU  OBW SING N N 34  
UCO CBU  CBT DOUB Y N 35  
UCO CAC  CAD DOUB Y N 36  
UCO CAM  CAL SING N N 37  
UCO CAM  CAN SING N N 38  
UCO CAL  CAK SING N N 39  
UCO CAF  CAE DOUB Y N 40  
UCO CBS  CBT SING Y N 41  
UCO CBS  OBY SING N N 42  
UCO CBT  OBX SING N N 43  
UCO CAD  CAE SING Y N 44  
UCO CAD  CAK SING N N 45  
UCO CAN  CAT DOUB Y N 46  
UCO CAN  CAP SING Y N 47  
UCO CAT  CAS SING Y N 48  
UCO CBZ  OBY SING N N 49  
UCO CAP  CAQ DOUB Y N 50  
UCO OBX  CCA SING N N 51  
UCO CAS  CAR DOUB Y N 52  
UCO CAQ  CAR SING Y N 53  
UCO CAQ  OAU SING N N 54  
UCO OAU  CAV SING N N 55  
UCO CAV  CAW SING N N 56  
UCO CAW  OAY DOUB N N 57  
UCO CAW  OAX SING N N 58  
UCO CBZ  HB6 SING N N 59  
UCO CBZ  HB7 SING N N 60  
UCO CBZ  HBZ SING N N 61  
UCO CBR  HBR SING N N 62  
UCO CCA  HCC SING N N 63  
UCO CCA  HCA SING N N 64  
UCO CCA  HCB SING N N 65  
UCO CCB  HCD SING N N 66  
UCO CCB  HCE SING N N 67  
UCO CCB  HCF SING N N 68  
UCO CBV  HBV SING N N 69  
UCO CBJ  HBJ SING N N 70  
UCO CBN  HBN SING N N 71  
UCO CBM  HBM SING N N 72  
UCO CBF  HB5 SING N N 73  
UCO CBF  HBF SING N N 74  
UCO CBE  HB4 SING N N 75  
UCO CBE  HBE SING N N 76  
UCO CBD  HB3 SING N N 77  
UCO CBD  HBD SING N N 78  
UCO CB   HB2 SING N N 79  
UCO CB   HB1 SING N N 80  
UCO CA   HA  SING N N 81  
UCO CAM  HAR SING N N 82  
UCO CAP  HAS SING N N 83  
UCO CAT  HAV SING N N 84  
UCO CAS  HAU SING N N 85  
UCO CAR  HAT SING N N 86  
UCO CAV  HAW SING N N 87  
UCO CAV  HAX SING N N 88  
UCO OAX  H1  SING N N 89  
UCO CAL  HAP SING N N 90  
UCO CAL  HAQ SING N N 91  
UCO CAK  HAN SING N N 92  
UCO CAK  HAO SING N N 93  
UCO CAC  HAC SING N N 94  
UCO CAE  HAE SING N N 95  
UCO CAF  HAF SING N N 96  
UCO CAH  HAJ SING N N 97  
UCO CAH  HAH SING N N 98  
UCO CAH  HAI SING N N 99  
UCO CAJ  HAK SING N N 100 
UCO CAJ  HAL SING N N 101 
UCO CAJ  HAM SING N N 102 
# 
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 
UCO InChI            InChI                1.06  "InChI=1S/C40H44ClNO11S/c1-47-30-15-13-24(19-31(30)48-2)12-14-29(25-9-8-10-27(20-25)52-23-36(43)44)53-40(46)28-11-6-7-18-42(28)39(45)37(34-16-17-35(41)54-34)26-21-32(49-3)38(51-5)33(22-26)50-4/h8-10,13,15-17,19-22,28-29,37H,6-7,11-12,14,18,23H2,1-5H3,(H,43,44)/t28-,29+,37+/m0/s1" 
UCO InChIKey         InChI                1.06  DJMQVDNYVWNBAD-DBWZWNDFSA-N                                                                                                                                                                                                                                                              
UCO SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](c3sc(Cl)cc3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC"                                                                                                                                                                              
UCO SMILES           CACTVS               3.385 "COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](c3sc(Cl)cc3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC"                                                                                                                                                                                    
UCO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](c4ccc(s4)Cl)c5cc(c(c(c5)OC)OC)OC"                                                                                                                                                                               
UCO SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(c4ccc(s4)Cl)c5cc(c(c(c5)OC)OC)OC"                                                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           UCO 
_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        "2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic 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 
UCO "Create component" 2023-02-01 PDBE 
UCO "Initial release"  2023-04-26 RCSB 
# 
