data_UCT
# 
_chem_comp.id                                    UCT 
_chem_comp.name                                  "2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)propanoyl]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                               "C32 H36 Cl N O8 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                        630.148 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UCT 
_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        8CCC 
_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 
UCT CAJ  C1  C  0 1 N N N 14.832 -3.112 8.114  7.118  1.296  -2.501 CAJ  UCT 1  
UCT OAI  O1  O  0 1 N N N 15.562 -1.996 8.579  7.734  0.212  -1.804 OAI  UCT 2  
UCT CAB  C2  C  0 1 Y N N 15.044 -1.097 9.486  7.039  -0.331 -0.768 CAB  UCT 3  
UCT CAC  C3  C  0 1 Y N N 13.804 -1.170 10.130 5.789  0.167  -0.435 CAC  UCT 4  
UCT CAA  C4  C  0 1 Y N N 15.928 -0.046 9.737  7.578  -1.390 -0.045 CAA  UCT 5  
UCT OAG  O2  O  0 1 N N N 17.106 -0.122 9.005  8.802  -1.885 -0.372 OAG  UCT 6  
UCT CAH  C5  C  0 1 N N N 18.137 0.886  9.362  9.293  -2.973 0.414  CAH  UCT 7  
UCT CAF  C6  C  0 1 Y N N 15.583 0.949  10.646 6.866  -1.939 1.009  CAF  UCT 8  
UCT CAE  C7  C  0 1 Y N N 14.338 0.857  11.313 5.623  -1.434 1.340  CAE  UCT 9  
UCT CAD  C8  C  0 1 Y N N 13.430 -0.196 11.056 5.084  -0.385 0.618  CAD  UCT 10 
UCT CAK  C9  C  0 1 N N N 12.180 -0.251 11.768 3.726  0.157  0.980  CAK  UCT 11 
UCT CAL  C10 C  0 1 N N N 10.943 0.128  10.903 2.650  -0.598 0.198  CAL  UCT 12 
UCT CAM  C11 C  0 1 N N R 10.772 1.654  10.627 1.270  -0.047 0.565  CAM  UCT 13 
UCT CAN  C12 C  0 1 Y N N 10.123 2.414  11.665 0.204  -0.870 -0.111 CAN  UCT 14 
UCT CAP  C13 C  0 1 Y N N 10.765 3.443  12.373 -0.473 -1.842 0.601  CAP  UCT 15 
UCT CAT  C14 C  0 1 Y N N 8.778  2.161  11.963 -0.100 -0.649 -1.441 CAT  UCT 16 
UCT CAS  C15 C  0 1 Y N N 8.076  2.893  12.888 -1.078 -1.402 -2.064 CAS  UCT 17 
UCT CAR  C16 C  0 1 Y N N 8.733  3.878  13.599 -1.754 -2.378 -1.358 CAR  UCT 18 
UCT CAQ  C17 C  0 1 Y N N 10.069 4.152  13.355 -1.454 -2.599 -0.021 CAQ  UCT 19 
UCT OAU  O3  O  0 1 N N N 10.727 5.161  14.060 -2.121 -3.555 0.677  OAU  UCT 20 
UCT CAV  C18 C  0 1 N N N 10.270 5.745  15.359 -3.119 -4.296 -0.029 CAV  UCT 21 
UCT CAW  C19 C  0 1 N N N 9.611  4.763  16.447 -3.747 -5.304 0.900  CAW  UCT 22 
UCT OAY  O4  O  0 1 N N N 8.556  5.186  17.019 -4.716 -6.117 0.451  OAY  UCT 23 
UCT OAX  O5  O  0 1 N N N 10.172 3.674  16.772 -3.378 -5.379 2.048  OAX  UCT 24 
UCT OAO  O6  O  0 1 N N N 9.909  1.734  9.407  1.168  1.333  0.125  OAO  UCT 25 
UCT C    C20 C  0 1 N N N 10.398 2.255  8.213  0.374  2.144  0.843  C    UCT 26 
UCT O    O7  O  0 1 N N N 11.583 2.560  8.055  -0.215 1.714  1.806  O    UCT 27 
UCT CA   C21 C  0 1 N N S 9.441  2.476  7.127  0.218  3.589  0.447  CA   UCT 28 
UCT CB   C22 C  0 1 N N N 9.617  3.885  6.597  0.535  4.488  1.646  CB   UCT 29 
UCT CBD  C23 C  0 1 N N N 9.140  4.886  7.610  0.241  5.944  1.280  CBD  UCT 30 
UCT CBE  C24 C  0 1 N N N 7.643  4.728  7.891  -1.243 6.097  0.941  CBE  UCT 31 
UCT CBF  C25 C  0 1 N N N 7.347  3.331  8.354  -1.581 5.217  -0.266 CBF  UCT 32 
UCT N    N1  N  0 1 N N N 7.997  2.285  7.496  -1.167 3.837  0.023  N    UCT 33 
UCT CBH  C26 C  0 1 N N N 7.382  1.159  7.113  -2.041 2.819  -0.096 CBH  UCT 34 
UCT OBI  O8  O  0 1 N N N 7.935  0.312  6.477  -1.710 1.695  0.218  OBI  UCT 35 
UCT CBJ  C27 C  0 1 N N S 5.911  0.955  7.446  -3.431 3.076  -0.621 CBJ  UCT 36 
UCT CBK  C28 C  0 1 N N N 5.815  -0.166 8.534  -4.223 3.884  0.409  CBK  UCT 37 
UCT CBL  C29 C  0 1 Y N N 5.093  0.444  6.310  -4.124 1.762  -0.870 CBL  UCT 38 
UCT SBP  S1  S  0 1 Y N N 5.539  -0.765 5.296  -4.444 0.536  0.351  SBP  UCT 39 
UCT CBO  C30 C  0 1 Y N N 4.117  -0.770 4.535  -5.215 -0.497 -0.845 CBO  UCT 40 
UCT CLBQ CL1 CL 0 0 N N N 3.761  -1.911 3.292  -5.895 -2.062 -0.525 CLBQ UCT 41 
UCT CBN  C31 C  0 1 Y N N 3.297  0.181  5.018  -5.192 0.103  -2.037 CBN  UCT 42 
UCT CBM  C32 C  0 1 Y N N 3.862  0.881  6.036  -4.595 1.352  -2.049 CBM  UCT 43 
UCT HAL  H1  H  0 1 N N N 15.447 -3.682 7.401  7.777  1.635  -3.301 HAL  UCT 44 
UCT HAM  H2  H  0 1 N N N 14.565 -3.756 8.965  6.171  0.964  -2.926 HAM  UCT 45 
UCT HAK  H3  H  0 1 N N N 13.915 -2.768 7.614  6.937  2.118  -1.808 HAK  UCT 46 
UCT HAC  H4  H  0 1 N N N 13.132 -1.986 9.909  5.366  0.986  -0.997 HAC  UCT 47 
UCT HAH  H5  H  0 1 N N N 19.026 0.742  8.730  9.371  -2.662 1.455  HAH  UCT 48 
UCT HAI  H6  H  0 1 N N N 17.733 1.896  9.202  8.606  -3.816 0.337  HAI  UCT 49 
UCT HAJ  H7  H  0 1 N N N 18.416 0.766  10.419 10.275 -3.271 0.048  HAJ  UCT 50 
UCT HAF  H8  H  0 1 N N N 16.252 1.775  10.839 7.282  -2.762 1.572  HAF  UCT 51 
UCT HAE  H9  H  0 1 N N N 14.074 1.612  12.039 5.068  -1.863 2.162  HAE  UCT 52 
UCT HAO  H10 H  0 1 N N N 12.235 0.445  12.618 3.556  0.028  2.049  HAO  UCT 53 
UCT HAN  H11 H  0 1 N N N 12.040 -1.276 12.142 3.680  1.217  0.731  HAN  UCT 54 
UCT HAQ  H12 H  0 1 N N N 10.041 -0.228 11.423 2.820  -0.469 -0.871 HAQ  UCT 55 
UCT HAP  H13 H  0 1 N N N 11.034 -0.386 9.934  2.696  -1.658 0.447  HAP  UCT 56 
UCT HAR  H14 H  0 1 N N N 11.760 2.083  10.404 1.136  -0.095 1.646  HAR  UCT 57 
UCT HAS  H15 H  0 1 N N N 11.795 3.686  12.159 -0.238 -2.012 1.642  HAS  UCT 58 
UCT HAV  H16 H  0 1 N N N 8.274  1.359  11.445 0.428  0.114  -1.995 HAV  UCT 59 
UCT HAU  H17 H  0 1 N N N 7.027  2.702  13.057 -1.314 -1.227 -3.103 HAU  UCT 60 
UCT HAT  H18 H  0 1 N N N 8.200  4.440  14.352 -2.519 -2.965 -1.844 HAT  UCT 61 
UCT HAW  H19 H  0 1 N N N 11.146 6.213  15.832 -3.885 -3.614 -0.397 HAW  UCT 62 
UCT HAX  H20 H  0 1 N N N 9.523  6.518  15.124 -2.659 -4.815 -0.870 HAX  UCT 63 
UCT H1   H21 H  0 1 N N N 8.290  4.569  17.690 -5.088 -6.746 1.084  H1   UCT 64 
UCT HA   H22 H  0 1 N N N 9.676  1.778  6.310  0.898  3.819  -0.374 HA   UCT 65 
UCT HB2  H23 H  0 1 N N N 10.682 4.063  6.385  -0.083 4.194  2.494  HB2  UCT 66 
UCT HB1  H24 H  0 1 N N N 9.034  4.000  5.671  1.588  4.384  1.910  HB1  UCT 67 
UCT HBD  H25 H  0 1 N N N 9.697  4.740  8.547  0.490  6.588  2.123  HBD  UCT 68 
UCT HB3  H26 H  0 1 N N N 9.327  5.900  7.226  0.842  6.229  0.416  HB3  UCT 69 
UCT HBE  H27 H  0 1 N N N 7.343  5.441  8.673  -1.845 5.788  1.796  HBE  UCT 70 
UCT HB4  H28 H  0 1 N N N 7.077  4.933  6.970  -1.457 7.139  0.703  HB4  UCT 71 
UCT HB5  H29 H  0 1 N N N 6.258  3.177  8.332  -2.655 5.245  -0.451 HB5  UCT 72 
UCT HBF  H30 H  0 1 N N N 7.713  3.217  9.385  -1.049 5.583  -1.145 HBF  UCT 73 
UCT HBJ  H31 H  0 1 N N N 5.481  1.887  7.841  -3.369 3.637  -1.553 HBJ  UCT 74 
UCT HBK  H32 H  0 1 N N N 6.397  0.131  9.419  -3.666 4.783  0.671  HBK  UCT 75 
UCT HB6  H33 H  0 1 N N N 4.763  -0.311 8.819  -5.188 4.164  -0.014 HB6  UCT 76 
UCT HB7  H34 H  0 1 N N N 6.218  -1.106 8.129  -4.379 3.280  1.303  HB7  UCT 77 
UCT HBN  H35 H  0 1 N N N 2.303  0.367  4.639  -5.611 -0.349 -2.924 HBN  UCT 78 
UCT HBM  H36 H  0 1 N N N 3.375  1.691  6.559  -4.510 1.947  -2.946 HBM  UCT 79 
# 
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 
UCT CLBQ CBO SING N N 1  
UCT CBO  CBN DOUB Y N 2  
UCT CBO  SBP SING Y N 3  
UCT CBN  CBM SING Y N 4  
UCT SBP  CBL SING Y N 5  
UCT CBM  CBL DOUB Y N 6  
UCT CBL  CBJ SING N N 7  
UCT OBI  CBH DOUB N N 8  
UCT CB   CA  SING N N 9  
UCT CB   CBD SING N N 10 
UCT CBH  CBJ SING N N 11 
UCT CBH  N   SING N N 12 
UCT CA   N   SING N N 13 
UCT CA   C   SING N N 14 
UCT CBJ  CBK SING N N 15 
UCT N    CBF SING N N 16 
UCT CBD  CBE SING N N 17 
UCT CBE  CBF SING N N 18 
UCT O    C   DOUB N N 19 
UCT CAJ  OAI SING N N 20 
UCT C    OAO SING N N 21 
UCT OAI  CAB SING N N 22 
UCT OAG  CAH SING N N 23 
UCT OAG  CAA SING N N 24 
UCT OAO  CAM SING N N 25 
UCT CAB  CAA DOUB Y N 26 
UCT CAB  CAC SING Y N 27 
UCT CAA  CAF SING Y N 28 
UCT CAC  CAD DOUB Y N 29 
UCT CAM  CAL SING N N 30 
UCT CAM  CAN SING N N 31 
UCT CAF  CAE DOUB Y N 32 
UCT CAL  CAK SING N N 33 
UCT CAD  CAE SING Y N 34 
UCT CAD  CAK SING N N 35 
UCT CAN  CAT DOUB Y N 36 
UCT CAN  CAP SING Y N 37 
UCT CAT  CAS SING Y N 38 
UCT CAP  CAQ DOUB Y N 39 
UCT CAS  CAR DOUB Y N 40 
UCT CAQ  CAR SING Y N 41 
UCT CAQ  OAU SING N N 42 
UCT OAU  CAV SING N N 43 
UCT CAV  CAW SING N N 44 
UCT CAW  OAX DOUB N N 45 
UCT CAW  OAY SING N N 46 
UCT CAJ  HAL SING N N 47 
UCT CAJ  HAM SING N N 48 
UCT CAJ  HAK SING N N 49 
UCT CAC  HAC SING N N 50 
UCT CAH  HAH SING N N 51 
UCT CAH  HAI SING N N 52 
UCT CAH  HAJ SING N N 53 
UCT CAF  HAF SING N N 54 
UCT CAE  HAE SING N N 55 
UCT CAK  HAO SING N N 56 
UCT CAK  HAN SING N N 57 
UCT CAL  HAQ SING N N 58 
UCT CAL  HAP SING N N 59 
UCT CAM  HAR SING N N 60 
UCT CAP  HAS SING N N 61 
UCT CAT  HAV SING N N 62 
UCT CAS  HAU SING N N 63 
UCT CAR  HAT SING N N 64 
UCT CAV  HAW SING N N 65 
UCT CAV  HAX SING N N 66 
UCT OAY  H1  SING N N 67 
UCT CA   HA  SING N N 68 
UCT CB   HB2 SING N N 69 
UCT CB   HB1 SING N N 70 
UCT CBD  HBD SING N N 71 
UCT CBD  HB3 SING N N 72 
UCT CBE  HBE SING N N 73 
UCT CBE  HB4 SING N N 74 
UCT CBF  HB5 SING N N 75 
UCT CBF  HBF SING N N 76 
UCT CBJ  HBJ SING N N 77 
UCT CBK  HBK SING N N 78 
UCT CBK  HB6 SING N N 79 
UCT CBK  HB7 SING N N 80 
UCT CBN  HBN SING N N 81 
UCT CBM  HBM SING N N 82 
# 
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 
UCT InChI            InChI                1.06  "InChI=1S/C32H36ClNO8S/c1-20(28-14-15-29(33)43-28)31(37)34-16-5-4-9-24(34)32(38)42-25(22-7-6-8-23(18-22)41-19-30(35)36)12-10-21-11-13-26(39-2)27(17-21)40-3/h6-8,11,13-15,17-18,20,24-25H,4-5,9-10,12,16,19H2,1-3H3,(H,35,36)/t20-,24+,25-/m1/s1" 
UCT InChIKey         InChI                1.06  OIYSSIJKGXDGIE-DCEDVJGZSA-N                                                                                                                                                                                                                       
UCT SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)cc1OC"                                                                                                                                                           
UCT SMILES           CACTVS               3.385 "COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)cc1OC"                                                                                                                                                                
UCT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1ccc(s1)Cl)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O"                                                                                                                                                           
UCT SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(s1)Cl)C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O"                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           UCT 
_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)propanoyl]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 
UCT "Create component" 2023-02-01 PDBE 
UCT "Initial release"  2023-04-26 RCSB 
# 
