data_A1H7A
# 
_chem_comp.id                                    A1H7A 
_chem_comp.name                                  "(2-methyl-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                               "C28 H38 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                        530.676 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7A 
_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        9EU7 
_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 
A1H7A CBE C1  C 0 1 N N N N N N 2.435  18.426 9.901  -8.604 -1.117 0.149  CBE A1H7A 1  
A1H7A CBC C2  C 0 1 Y N N N N N 1.213  17.693 10.489 -7.401 -0.299 -0.244 CBC A1H7A 2  
A1H7A SBD S1  S 0 1 Y N N N N N 1.109  16.111 10.714 -5.812 -0.909 -0.407 SBD A1H7A 3  
A1H7A NBB N1  N 0 1 Y N N N N N 0.027  18.219 10.836 -7.422 0.963  -0.512 NBB A1H7A 4  
A1H7A CBA C3  C 0 1 Y N N N N N -0.868 17.316 11.331 -6.277 1.527  -0.841 CBA A1H7A 5  
A1H7A CAZ C4  C 0 1 Y N N N N N -0.421 16.081 11.331 -5.233 0.694  -0.852 CAZ A1H7A 6  
A1H7A CAY C5  C 0 1 N N N N N N -1.205 14.898 11.844 -3.810 1.060  -1.191 CAY A1H7A 7  
A1H7A OAW O1  O 0 1 N N N N N N -0.439 14.474 13.040 -3.111 1.455  0.019  OAW A1H7A 8  
A1H7A C   C6  C 0 1 N N N N N N -0.945 14.537 14.335 -1.824 1.814  -0.111 C   A1H7A 9  
A1H7A O   O2  O 0 1 N N N N N N -2.093 14.771 14.582 -1.299 1.798  -1.199 O   A1H7A 10 
A1H7A CA  C7  C 0 1 N N S N N N -0.028 14.308 15.528 -1.034 2.236  1.101  CA  A1H7A 11 
A1H7A CB  C8  C 0 1 N N N N N N -0.298 15.322 16.552 -0.408 3.612  0.851  CB  A1H7A 12 
A1H7A CAS C9  C 0 1 N N N N N N 0.335  16.687 16.043 0.504  3.973  2.026  CAS A1H7A 13 
A1H7A CAT C10 C 0 1 N N N N N N 1.875  16.552 15.868 1.630  2.942  2.135  CAT A1H7A 14 
A1H7A CAU C11 C 0 1 N N N N N N 2.177  15.613 14.670 1.027  1.559  2.399  CAU A1H7A 15 
A1H7A N   N2  N 0 1 N N N N N N 1.413  14.310 15.063 0.040  1.266  1.351  N   A1H7A 16 
A1H7A CAI C12 C 0 1 N N N N N N 1.915  13.122 14.872 0.119  0.128  0.633  CAI A1H7A 17 
A1H7A OAJ O3  O 0 1 N N N N N N 1.284  12.086 15.009 -0.662 -0.072 -0.273 OAJ A1H7A 18 
A1H7A CAG C13 C 0 1 N N S N N N 3.299  13.105 14.380 1.178  -0.895 0.956  CAG A1H7A 19 
A1H7A CAH C14 C 0 1 N N N N N N 3.850  11.697 14.806 0.708  -2.277 0.496  CAH A1H7A 20 
A1H7A CAL C15 C 0 1 N N N N N N 3.831  11.603 16.397 -0.520 -2.694 1.307  CAL A1H7A 21 
A1H7A CAM C16 C 0 1 N N N N N N 4.838  10.369 16.979 -0.989 -4.076 0.847  CAM A1H7A 22 
A1H7A CAN C17 C 0 1 N N N N N N 6.179  10.289 16.311 0.134  -5.093 1.061  CAN A1H7A 23 
A1H7A CAO C18 C 0 1 N N N N N N 5.920  10.128 14.820 1.362  -4.675 0.250  CAO A1H7A 24 
A1H7A CAP C19 C 0 1 N N N N N N 5.269  11.414 14.276 1.831  -3.294 0.710  CAP A1H7A 25 
A1H7A CAF C20 C 0 1 Y N N N N N 3.273  13.222 12.906 2.456  -0.536 0.244  CAF A1H7A 26 
A1H7A CAE C21 C 0 1 Y N N N N N 4.193  14.001 12.311 3.605  -0.288 0.973  CAE A1H7A 27 
A1H7A CAA C22 C 0 1 Y N N N N N 2.429  12.487 12.151 2.480  -0.461 -1.136 CAA A1H7A 28 
A1H7A CAB C23 C 0 1 Y N N N N N 2.527  12.551 10.774 3.654  -0.131 -1.795 CAB A1H7A 29 
A1H7A OBH O4  O 0 1 N N N N N N 1.695  11.879 9.958  3.676  -0.056 -3.153 OBH A1H7A 30 
A1H7A CBI C24 C 0 1 N N N N N N 1.154  10.544 10.071 2.452  -0.330 -3.837 CBI A1H7A 31 
A1H7A CAC C25 C 0 1 Y N N N N N 3.471  13.380 10.162 4.810  0.125  -1.066 CAC A1H7A 32 
A1H7A OBF O5  O 0 1 N N N N N N 3.592  13.470 8.779  5.964  0.449  -1.708 OBF A1H7A 33 
A1H7A CBG C26 C 0 1 N N N N N N 2.761  14.517 8.253  6.204  1.836  -1.952 CBG A1H7A 34 
A1H7A CAD C27 C 0 1 Y N N N N N 4.317  14.129 10.949 4.784  0.042  0.322  CAD A1H7A 35 
A1H7A OBJ O6  O 0 1 N N N N N N 5.245  14.955 10.305 5.911  0.291  1.040  OBJ A1H7A 36 
A1H7A CBK C28 C 0 1 N N N N N N 5.875  15.912 11.160 5.811  0.188  2.461  CBK A1H7A 37 
A1H7A HCA H1  H 0 1 N N N N N N 3.221  17.695 9.661  -8.712 -1.106 1.233  HCA A1H7A 38 
A1H7A HCB H2  H 0 1 N N N N N N 2.138  18.958 8.985  -9.497 -0.694 -0.310 HCB A1H7A 39 
A1H7A HBE H3  H 0 1 N N N N N N 2.818  19.148 10.637 -8.472 -2.144 -0.193 HBE A1H7A 40 
A1H7A HBA H4  H 0 1 N N N N N N -1.850 17.590 11.688 -6.191 2.576  -1.082 HBA A1H7A 41 
A1H7A HAY H5  H 0 1 N N N N N N -2.229 15.192 12.116 -3.310 0.199  -1.635 HAY A1H7A 42 
A1H7A HB9 H6  H 0 1 N N N N N N -1.241 14.094 11.094 -3.807 1.888  -1.900 HB9 A1H7A 43 
A1H7A HA  H7  H 0 1 N N N N N N -0.252 13.315 15.945 -1.693 2.287  1.967  HA  A1H7A 44 
A1H7A HB2 H8  H 0 1 N N N N N N -1.383 15.438 16.690 0.177  3.584  -0.068 HB2 A1H7A 45 
A1H7A HB1 H9  H 0 1 N N N N N N 0.163  15.026 17.506 -1.196 4.359  0.760  HB1 A1H7A 46 
A1H7A HB3 H10 H 0 1 N N N N N N -0.116 16.955 15.076 0.932  4.962  1.863  HB3 A1H7A 47 
A1H7A HB4 H11 H 0 1 N N N N N N 0.124  17.478 16.777 -0.076 3.977  2.949  HB4 A1H7A 48 
A1H7A HB5 H12 H 0 1 N N N N N N 2.311  17.544 15.676 2.196  2.921  1.204  HB5 A1H7A 49 
A1H7A HB6 H13 H 0 1 N N N N N N 2.313  16.130 16.785 2.293  3.213  2.958  HB6 A1H7A 50 
A1H7A HB7 H14 H 0 1 N N N N N N 1.791  16.032 13.729 1.815  0.807  2.380  HB7 A1H7A 51 
A1H7A HB8 H15 H 0 1 N N N N N N 3.257  15.427 14.573 0.540  1.553  3.375  HB8 A1H7A 52 
A1H7A HAG H16 H 0 1 N N N N N N 3.902  13.903 14.837 1.352  -0.910 2.031  HAG A1H7A 53 
A1H7A HAH H17 H 0 1 N N N N N N 3.169  10.928 14.413 0.449  -2.239 -0.562 HAH A1H7A 54 
A1H7A HAM H18 H 0 1 N N N N N N 4.171  12.563 16.812 -0.261 -2.732 2.365  HAM A1H7A 55 
A1H7A HAL H19 H 0 1 N N N N N N 2.801  11.405 16.728 -1.320 -1.970 1.154  HAL A1H7A 56 
A1H7A HAN H20 H 0 1 N N N N N N 5.000  10.537 18.054 -1.864 -4.374 1.424  HAN A1H7A 57 
A1H7A HAO H21 H 0 1 N N N N N N 4.323  9.408  16.831 -1.248 -4.038 -0.212 HAO A1H7A 58 
A1H7A HAP H22 H 0 1 N N N N N N 6.751  11.210 16.499 0.393  -5.131 2.119  HAP A1H7A 59 
A1H7A HAQ H23 H 0 1 N N N N N N 6.741  9.424  16.693 -0.200 -6.078 0.733  HAQ A1H7A 60 
A1H7A HAR H24 H 0 1 N N N N N N 6.872  9.949  14.299 2.162  -5.400 0.403  HAR A1H7A 61 
A1H7A HAS H25 H 0 1 N N N N N N 5.245  9.276  14.654 1.103  -4.638 -0.808 HAS A1H7A 62 
A1H7A HAU H26 H 0 1 N N N N N N 5.215  11.332 13.180 2.706  -2.996 0.132  HAU A1H7A 63 
A1H7A HAT H27 H 0 1 N N N N N N 5.912  12.264 14.549 2.090  -3.332 1.768  HAT A1H7A 64 
A1H7A HAE H28 H 0 1 N N N N N N 4.873  14.557 12.939 3.583  -0.352 2.050  HAE A1H7A 65 
A1H7A HAA H29 H 0 1 N N N N N N 1.686  11.857 12.617 1.581  -0.659 -1.702 HAA A1H7A 66 
A1H7A HBI H30 H 0 1 N N N N N N 0.505  10.337 9.207  2.125  -1.344 -3.604 HBI A1H7A 67 
A1H7A HCE H31 H 0 1 N N N N N N 1.978  9.815  10.094 1.689  0.380  -3.517 HCE A1H7A 68 
A1H7A HCF H32 H 0 1 N N N N N N 0.567  10.463 10.998 2.607  -0.237 -4.912 HCF A1H7A 69 
A1H7A HCD H33 H 0 1 N N N N N N 2.877  14.564 7.160  7.156  1.955  -2.470 HCD A1H7A 70 
A1H7A HBG H34 H 0 1 N N N N N N 1.710  14.310 8.501  5.401  2.240  -2.570 HBG A1H7A 71 
A1H7A HCC H35 H 0 1 N N N N N N 3.059  15.479 8.695  6.236  2.372  -1.004 HCC A1H7A 72 
A1H7A HCH H36 H 0 1 N N N N N N 6.585  16.516 10.575 5.069  0.898  2.826  HCH A1H7A 73 
A1H7A HBK H37 H 0 1 N N N N N N 5.111  16.569 11.600 5.509  -0.824 2.732  HBK A1H7A 74 
A1H7A HCG H38 H 0 1 N N N N N N 6.414  15.388 11.963 6.779  0.411  2.911  HCG A1H7A 75 
# 
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 
A1H7A CBC CBE SING N N 1  
A1H7A CBC SBD SING Y N 2  
A1H7A CBC NBB DOUB Y N 3  
A1H7A CAZ SBD SING Y N 4  
A1H7A CBA NBB SING Y N 5  
A1H7A CAZ CBA DOUB Y N 6  
A1H7A CAZ CAY SING N N 7  
A1H7A CAY OAW SING N N 8  
A1H7A C   OAW SING N N 9  
A1H7A C   O   DOUB N N 10 
A1H7A CA  C   SING N N 11 
A1H7A CA  CB  SING N N 12 
A1H7A CA  N   SING N N 13 
A1H7A CB  CAS SING N N 14 
A1H7A CAS CAT SING N N 15 
A1H7A CAT CAU SING N N 16 
A1H7A N   CAU SING N N 17 
A1H7A N   CAI SING N N 18 
A1H7A CAI OAJ DOUB N N 19 
A1H7A CAG CAI SING N N 20 
A1H7A CAH CAG SING N N 21 
A1H7A CAF CAG SING N N 22 
A1H7A CAH CAL SING N N 23 
A1H7A CAH CAP SING N N 24 
A1H7A CAL CAM SING N N 25 
A1H7A CAM CAN SING N N 26 
A1H7A CAN CAO SING N N 27 
A1H7A CAO CAP SING N N 28 
A1H7A CAF CAE DOUB Y N 29 
A1H7A CAF CAA SING Y N 30 
A1H7A CAD CAE SING Y N 31 
A1H7A CAB CAA DOUB Y N 32 
A1H7A CAB OBH SING N N 33 
A1H7A CAB CAC SING Y N 34 
A1H7A OBH CBI SING N N 35 
A1H7A CAC OBF SING N N 36 
A1H7A CAC CAD DOUB Y N 37 
A1H7A OBF CBG SING N N 38 
A1H7A CAD OBJ SING N N 39 
A1H7A OBJ CBK SING N N 40 
A1H7A CBE HCA SING N N 41 
A1H7A CBE HCB SING N N 42 
A1H7A CBE HBE SING N N 43 
A1H7A CBA HBA SING N N 44 
A1H7A CAY HAY SING N N 45 
A1H7A CAY HB9 SING N N 46 
A1H7A CA  HA  SING N N 47 
A1H7A CB  HB2 SING N N 48 
A1H7A CB  HB1 SING N N 49 
A1H7A CAS HB3 SING N N 50 
A1H7A CAS HB4 SING N N 51 
A1H7A CAT HB5 SING N N 52 
A1H7A CAT HB6 SING N N 53 
A1H7A CAU HB7 SING N N 54 
A1H7A CAU HB8 SING N N 55 
A1H7A CAG HAG SING N N 56 
A1H7A CAH HAH SING N N 57 
A1H7A CAL HAM SING N N 58 
A1H7A CAL HAL SING N N 59 
A1H7A CAM HAN SING N N 60 
A1H7A CAM HAO SING N N 61 
A1H7A CAN HAP SING N N 62 
A1H7A CAN HAQ SING N N 63 
A1H7A CAO HAR SING N N 64 
A1H7A CAO HAS SING N N 65 
A1H7A CAP HAU SING N N 66 
A1H7A CAP HAT SING N N 67 
A1H7A CAE HAE SING N N 68 
A1H7A CAA HAA SING N N 69 
A1H7A CBI HBI SING N N 70 
A1H7A CBI HCE SING N N 71 
A1H7A CBI HCF SING N N 72 
A1H7A CBG HCD SING N N 73 
A1H7A CBG HBG SING N N 74 
A1H7A CBG HCC SING N N 75 
A1H7A CBK HCH SING N N 76 
A1H7A CBK HBK SING N N 77 
A1H7A CBK HCG SING N N 78 
# 
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 
A1H7A InChI            InChI                1.06  "InChI=1S/C28H38N2O6S/c1-18-29-16-21(37-18)17-36-28(32)22-12-8-9-13-30(22)27(31)25(19-10-6-5-7-11-19)20-14-23(33-2)26(35-4)24(15-20)34-3/h14-16,19,22,25H,5-13,17H2,1-4H3/t22-,25-/m0/s1" 
A1H7A InChIKey         InChI                1.06  SVRWAJARXFNRPM-DHLKQENFSA-N                                                                                                                                                               
A1H7A SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4sc(C)nc4"                                                                                                                     
A1H7A SMILES           CACTVS               3.385 "COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4sc(C)nc4"                                                                                                                       
A1H7A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ncc(s1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4"                                                                                                                  
A1H7A SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ncc(s1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1H7A 
_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-methyl-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 
A1H7A "Create component" 2024-03-28 PDBE 
A1H7A "Initial release"  2024-06-12 RCSB 
# 
