data_A1H7C
# 
_chem_comp.id                                    A1H7C 
_chem_comp.name                                  "(4-chloranyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H35 Cl N2 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-28 
_chem_comp.pdbx_modified_date                    2024-06-07 
_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                        551.095 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7C 
_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        9EU9 
_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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1H7C CLBE CL1 CL 0 0 N N N N N N -9.582  18.077 -14.843 -6.429 2.085  -0.920 CLBE A1H7C 1  
A1H7C CBA  C1  C  0 1 Y N N N N N -10.612 16.707 -14.627 -6.291 0.393  -0.558 CBA  A1H7C 2  
A1H7C NBB  N1  N  0 1 Y N N N N N -11.947 16.794 -14.855 -7.324 -0.349 -0.208 NBB  A1H7C 3  
A1H7C CBC  C2  C  0 1 Y N N N N N -12.577 15.623 -14.632 -7.097 -1.595 0.037  CBC  A1H7C 4  
A1H7C SBD  S1  S  0 1 Y N N N N N -11.440 14.436 -14.229 -5.437 -1.945 -0.172 SBD  A1H7C 5  
A1H7C CAZ  C3  C  0 1 Y N N N N N -10.134 15.519 -14.282 -5.129 -0.267 -0.615 CAZ  A1H7C 6  
A1H7C CAY  C4  C  0 1 N N N N N N -8.730  15.106 -13.950 -3.793 0.321  -0.989 CAY  A1H7C 7  
A1H7C OAX  O1  O  0 1 N N N N N N -8.439  15.581 -12.545 -3.128 0.810  0.205  OAX  A1H7C 8  
A1H7C C    C5  C  0 1 N N N N N N -8.767  14.902 -11.399 -1.918 1.368  0.044  C    A1H7C 9  
A1H7C O    O2  O  0 1 N N N N N N -9.574  13.983 -11.406 -1.431 1.444  -1.059 O    A1H7C 10 
A1H7C CA   C6  C  0 1 N N S N N N -8.314  15.536 -10.186 -1.168 1.899  1.238  CA   A1H7C 11 
A1H7C CB   C7  C  0 1 N N N N N N -9.445  15.910 -9.263  -0.773 3.358  0.989  CB   A1H7C 12 
A1H7C CAS  C8  C  0 1 N N N N N N -10.299 16.977 -9.853  0.107  3.848  2.142  CAS  A1H7C 13 
A1H7C CAT  C9  C  0 1 N N N N N N -9.490  18.231 -10.050 1.383  3.006  2.205  CAT  A1H7C 14 
A1H7C CAU  C10 C  0 1 N N N N N N -8.280  18.047 -10.977 1.013  1.543  2.468  CAU  A1H7C 15 
A1H7C N    N2  N  0 1 N N N N N N -7.526  16.812 -10.622 0.053  1.107  1.444  N    A1H7C 16 
A1H7C CAH  C11 C  0 1 N N N N N N -6.208  16.629 -10.860 0.287  0.002  0.709  CAH  A1H7C 17 
A1H7C OAP  O3  O  0 1 N N N N N N -5.705  15.527 -10.679 -0.480 -0.311 -0.177 OAP  A1H7C 18 
A1H7C CAG  C12 C  0 1 N N S N N N -5.384  17.800 -11.466 1.502  -0.845 0.988  CAG  A1H7C 19 
A1H7C CAJ  C13 C  0 1 N N N N N N -3.891  17.651 -11.098 1.242  -2.279 0.523  CAJ  A1H7C 20 
A1H7C CAK  C14 C  0 1 N N N N N N -3.742  17.688 -9.543  0.120  -2.891 1.363  CAK  A1H7C 21 
A1H7C CAL  C15 C  0 1 N N N N N N -2.206  17.851 -9.136  -0.141 -4.326 0.898  CAL  A1H7C 22 
A1H7C CAM  C16 C  0 1 N N N N N N -1.384  18.811 -9.841  1.134  -5.155 1.066  CAM  A1H7C 23 
A1H7C CAN  C17 C  0 1 N N N N N N -1.632  18.720 -11.326 2.256  -4.543 0.226  CAN  A1H7C 24 
A1H7C CAO  C18 C  0 1 N N N N N N -3.084  18.602 -11.684 2.516  -3.109 0.691  CAO  A1H7C 25 
A1H7C CAF  C19 C  0 1 Y N N N N N -5.588  17.820 -12.891 2.687  -0.283 0.244  CAF  A1H7C 26 
A1H7C CAE  C20 C  0 1 Y N N N N N -5.281  16.677 -13.669 3.804  0.136  0.943  CAE  A1H7C 27 
A1H7C CAA  C21 C  0 1 Y N N N N N -6.020  18.999 -13.533 2.656  -0.192 -1.135 CAA  A1H7C 28 
A1H7C CAB  C22 C  0 1 Y N N N N N -6.124  18.999 -14.944 3.744  0.324  -1.822 CAB  A1H7C 29 
A1H7C OBH  O4  O  0 1 N N N N N N -6.511  20.032 -15.702 3.712  0.413  -3.179 OBH  A1H7C 30 
A1H7C CBI  C23 C  0 1 N N N N N N -7.150  21.149 -15.098 2.526  -0.045 -3.832 CBI  A1H7C 31 
A1H7C CAC  C24 C  0 1 Y N N N N N -5.847  17.877 -15.689 4.866  0.751  -1.123 CAC  A1H7C 32 
A1H7C OBF  O5  O  0 1 N N N N N N -5.976  17.967 -17.073 5.936  1.258  -1.794 OBF  A1H7C 33 
A1H7C CBG  C25 C  0 1 N N N N N N -7.306  17.586 -17.464 6.942  0.331  -2.207 CBG  A1H7C 34 
A1H7C CAD  C26 C  0 1 Y N N N N N -5.420  16.696 -15.089 4.896  0.653  0.263  CAD  A1H7C 35 
A1H7C OBJ  O6  O  0 1 N N N N N N -5.118  15.651 -15.951 5.992  1.070  0.952  OBJ  A1H7C 36 
A1H7C CBK  C27 C  0 1 N N N N N N -4.791  14.434 -15.320 5.952  0.940  2.375  CBK  A1H7C 37 
A1H7C HBC  H1  H  0 1 N N N N N N -13.643 15.467 -14.700 -7.848 -2.313 0.332  HBC  A1H7C 38 
A1H7C HAY  H2  H  0 1 N N N N N N -8.638  14.011 -14.003 -3.178 -0.446 -1.459 HAY  A1H7C 39 
A1H7C HB8  H3  H  0 1 N N N N N N -8.025  15.568 -14.657 -3.941 1.145  -1.686 HB8  A1H7C 40 
A1H7C HA   H4  H  0 1 N N N N N N -7.622  14.869 -9.651  -1.800 1.837  2.124  HA   A1H7C 41 
A1H7C HB2  H5  H  0 1 N N N N N N -10.063 15.020 -9.076  -0.219 3.430  0.053  HB2  A1H7C 42 
A1H7C HB1  H6  H  0 1 N N N N N N -9.026  16.272 -8.312  -1.671 3.973  0.929  HB1  A1H7C 43 
A1H7C HB4  H7  H  0 1 N N N N N N -11.139 17.188 -9.175  0.369  4.893  1.980  HB4  A1H7C 44 
A1H7C HB3  H8  H  0 1 N N N N N N -10.688 16.637 -10.824 -0.438 3.751  3.081  HB3  A1H7C 45 
A1H7C HB6  H9  H  0 1 N N N N N N -9.127  18.568 -9.068  1.917  3.082  1.258  HB6  A1H7C 46 
A1H7C HB5  H10 H  0 1 N N N N N N -10.145 19.002 -10.483 2.020  3.370  3.011  HB5  A1H7C 47 
A1H7C HB7  H11 H  0 1 N N N N N N -7.614  18.917 -10.878 1.908  0.924  2.416  HB7  A1H7C 48 
A1H7C HAU  H12 H  0 1 N N N N N N -8.631  17.969 -12.017 0.560  1.452  3.455  HAU  A1H7C 49 
A1H7C HAG  H13 H  0 1 N N N N N N -5.753  18.739 -11.028 1.710  -0.841 2.057  HAG  A1H7C 50 
A1H7C HAJ  H14 H  0 1 N N N N N N -3.573  16.651 -11.427 0.948  -2.273 -0.527 HAJ  A1H7C 51 
A1H7C HAL  H15 H  0 1 N N N N N N -4.315  18.538 -9.144  0.413  -2.897 2.412  HAL  A1H7C 52 
A1H7C HAK  H16 H  0 1 N N N N N N -4.132  16.751 -9.119  -0.788 -2.300 1.243  HAK  A1H7C 53 
A1H7C HAN  H17 H  0 1 N N N N N N -1.733  16.866 -9.267  -0.940 -4.762 1.496  HAN  A1H7C 54 
A1H7C HAM  H18 H  0 1 N N N N N N -2.184  18.130 -8.072  -0.434 -4.320 -0.152 HAM  A1H7C 55 
A1H7C HAP  H19 H  0 1 N N N N N N -0.324  18.601 -9.636  1.427  -5.161 2.116  HAP  A1H7C 56 
A1H7C HAO  H20 H  0 1 N N N N N N -1.631  19.825 -9.493  0.948  -6.177 0.735  HAO  A1H7C 57 
A1H7C HAR  H21 H  0 1 N N N N N N -1.105  17.836 -11.713 3.164  -5.134 0.346  HAR  A1H7C 58 
A1H7C HAQ  H22 H  0 1 N N N N N N -1.228  19.626 -11.803 1.962  -4.537 -0.824 HAQ  A1H7C 59 
A1H7C HAS  H23 H  0 1 N N N N N N -3.540  19.578 -11.460 3.316  -2.672 0.092  HAS  A1H7C 60 
A1H7C HAT  H24 H  0 1 N N N N N N -3.123  18.419 -12.768 2.810  -3.115 1.740  HAT  A1H7C 61 
A1H7C HAE  H25 H  0 1 N N N N N N -4.937  15.778 -13.180 3.826  0.060  2.020  HAE  A1H7C 62 
A1H7C HAA  H26 H  0 1 N N N N N N -6.266  19.881 -12.961 1.783  -0.525 -1.677 HAA  A1H7C 63 
A1H7C HCC  H27 H  0 1 N N N N N N -7.394  21.894 -15.870 1.672  0.534  -3.480 HCC  A1H7C 64 
A1H7C HBI  H28 H  0 1 N N N N N N -8.075  20.818 -14.602 2.632  0.082  -4.909 HBI  A1H7C 65 
A1H7C HCB  H29 H  0 1 N N N N N N -6.476  21.599 -14.354 2.369  -1.099 -3.603 HCB  A1H7C 66 
A1H7C HCA  H30 H  0 1 N N N N N N -7.402  17.659 -18.557 7.356  -0.169 -1.332 HCA  A1H7C 67 
A1H7C HBG  H31 H  0 1 N N N N N N -7.499  16.550 -17.147 6.502  -0.409 -2.875 HBG  A1H7C 68 
A1H7C HB9  H32 H  0 1 N N N N N N -8.035  18.257 -16.986 7.736  0.865  -2.729 HB9  A1H7C 69 
A1H7C HCE  H33 H  0 1 N N N N N N -4.569  13.673 -16.083 5.119  1.521  2.770  HCE  A1H7C 70 
A1H7C HBK  H34 H  0 1 N N N N N N -3.909  14.579 -14.679 5.821  -0.109 2.640  HBK  A1H7C 71 
A1H7C HCD  H35 H  0 1 N N N N N N -5.640  14.100 -14.705 6.886  1.308  2.799  HCD  A1H7C 72 
# 
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 
A1H7C CBG  OBF SING N N 1  
A1H7C OBF  CAC SING N N 2  
A1H7C OBJ  CBK SING N N 3  
A1H7C OBJ  CAD SING N N 4  
A1H7C OBH  CBI SING N N 5  
A1H7C OBH  CAB SING N N 6  
A1H7C CAC  CAD DOUB Y N 7  
A1H7C CAC  CAB SING Y N 8  
A1H7C CAD  CAE SING Y N 9  
A1H7C CAB  CAA DOUB Y N 10 
A1H7C NBB  CBC DOUB Y N 11 
A1H7C NBB  CBA SING Y N 12 
A1H7C CLBE CBA SING N N 13 
A1H7C CBC  SBD SING Y N 14 
A1H7C CBA  CAZ DOUB Y N 15 
A1H7C CAZ  SBD SING Y N 16 
A1H7C CAZ  CAY SING N N 17 
A1H7C CAY  OAX SING N N 18 
A1H7C CAE  CAF DOUB Y N 19 
A1H7C CAA  CAF SING Y N 20 
A1H7C CAF  CAG SING N N 21 
A1H7C OAX  C   SING N N 22 
A1H7C CAO  CAN SING N N 23 
A1H7C CAO  CAJ SING N N 24 
A1H7C CAG  CAJ SING N N 25 
A1H7C CAG  CAH SING N N 26 
A1H7C O    C   DOUB N N 27 
A1H7C C    CA  SING N N 28 
A1H7C CAN  CAM SING N N 29 
A1H7C CAJ  CAK SING N N 30 
A1H7C CAU  N   SING N N 31 
A1H7C CAU  CAT SING N N 32 
A1H7C CAH  OAP DOUB N N 33 
A1H7C CAH  N   SING N N 34 
A1H7C N    CA  SING N N 35 
A1H7C CA   CB  SING N N 36 
A1H7C CAT  CAS SING N N 37 
A1H7C CAS  CB  SING N N 38 
A1H7C CAM  CAL SING N N 39 
A1H7C CAK  CAL SING N N 40 
A1H7C CBC  HBC SING N N 41 
A1H7C CAY  HAY SING N N 42 
A1H7C CAY  HB8 SING N N 43 
A1H7C CA   HA  SING N N 44 
A1H7C CB   HB2 SING N N 45 
A1H7C CB   HB1 SING N N 46 
A1H7C CAS  HB4 SING N N 47 
A1H7C CAS  HB3 SING N N 48 
A1H7C CAT  HB6 SING N N 49 
A1H7C CAT  HB5 SING N N 50 
A1H7C CAU  HB7 SING N N 51 
A1H7C CAU  HAU SING N N 52 
A1H7C CAG  HAG SING N N 53 
A1H7C CAJ  HAJ SING N N 54 
A1H7C CAK  HAL SING N N 55 
A1H7C CAK  HAK SING N N 56 
A1H7C CAL  HAN SING N N 57 
A1H7C CAL  HAM SING N N 58 
A1H7C CAM  HAP SING N N 59 
A1H7C CAM  HAO SING N N 60 
A1H7C CAN  HAR SING N N 61 
A1H7C CAN  HAQ SING N N 62 
A1H7C CAO  HAS SING N N 63 
A1H7C CAO  HAT SING N N 64 
A1H7C CAE  HAE SING N N 65 
A1H7C CAA  HAA SING N N 66 
A1H7C CBI  HCC SING N N 67 
A1H7C CBI  HBI SING N N 68 
A1H7C CBI  HCB SING N N 69 
A1H7C CBG  HCA SING N N 70 
A1H7C CBG  HBG SING N N 71 
A1H7C CBG  HB9 SING N N 72 
A1H7C CBK  HCE SING N N 73 
A1H7C CBK  HBK SING N N 74 
A1H7C CBK  HCD SING N N 75 
# 
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 
A1H7C InChI            InChI                1.06  "InChI=1S/C27H35ClN2O6S/c1-33-20-13-18(14-21(34-2)24(20)35-3)23(17-9-5-4-6-10-17)26(31)30-12-8-7-11-19(30)27(32)36-15-22-25(28)29-16-37-22/h13-14,16-17,19,23H,4-12,15H2,1-3H3/t19-,23-/m0/s1" 
A1H7C InChIKey         InChI                1.06  BSUWGRNFALITMP-CVDCTZTESA-N                                                                                                                                                                    
A1H7C SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4scnc4Cl"                                                                                                                           
A1H7C SMILES           CACTVS               3.385 "COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4scnc4Cl"                                                                                                                             
A1H7C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4c(ncs4)Cl"                                                                                                                         
A1H7C SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)C(C2CCCCC2)C(=O)N3CCCCC3C(=O)OCc4c(ncs4)Cl"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H7C 
_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        "(4-chloranyl-1,3-thiazol-5-yl)methyl (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-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 
A1H7C "Create component" 2024-03-28 PDBE 
A1H7C "Initial release"  2024-06-12 RCSB 
# 
