data_A1H7B
# 
_chem_comp.id                                    A1H7B 
_chem_comp.name                                  "(4-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                     A1H7B 
_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        9EU8 
_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 
A1H7B CAG C1  C 0 1 N N N N N N -8.428  19.158 -14.872 -6.537 -2.219 1.130  CAG A1H7B 1  
A1H7B CAK C2  C 0 1 Y N N N N N -9.493  18.056 -14.717 -6.495 -0.763 0.745  CAK A1H7B 2  
A1H7B NAJ N1  N 0 1 Y N N N N N -10.817 18.255 -15.015 -7.569 -0.090 0.382  NAJ A1H7B 3  
A1H7B CAI C3  C 0 1 Y N N N N N -11.564 17.163 -14.827 -7.409 1.153  0.075  CAI A1H7B 4  
A1H7B SAH S1  S 0 1 Y N N N N N -10.487 15.835 -14.207 -5.764 1.592  0.236  SAH A1H7B 5  
A1H7B CAL C4  C 0 1 Y N N N N N -9.146  16.828 -14.286 -5.367 -0.046 0.749  CAL A1H7B 6  
A1H7B CAM C5  C 0 1 N N N N N N -7.752  16.370 -13.861 -3.998 -0.551 1.123  CAM A1H7B 7  
A1H7B OAO O1  O 0 1 N N N N N N -7.508  16.880 -12.485 -3.331 -1.063 -0.060 OAO A1H7B 8  
A1H7B C   C6  C 0 1 N N N N N N -7.835  16.178 -11.359 -2.092 -1.554 0.102  C   A1H7B 9  
A1H7B O   O2  O 0 1 N N N N N N -8.575  15.189 -11.412 -1.582 -1.555 1.198  O   A1H7B 10 
A1H7B CA  C7  C 0 1 N N S N N N -7.272  16.681 -10.106 -1.337 -2.103 -1.081 CA  A1H7B 11 
A1H7B CB  C8  C 0 1 N N N N N N -8.320  17.045 -9.045  -0.867 -3.529 -0.773 CB  A1H7B 12 
A1H7B CAS C9  C 0 1 N N N N N N -9.265  18.003 -9.624  0.015  -4.029 -1.919 CAS A1H7B 13 
A1H7B CAR C10 C 0 1 N N N N N N -8.580  19.296 -9.838  1.247  -3.131 -2.046 CAR A1H7B 14 
A1H7B CAQ C11 C 0 1 N N N N N N -7.407  19.102 -10.794 0.801  -1.701 -2.369 CAQ A1H7B 15 
A1H7B N   N2  N 0 1 N N N N N N -6.540  17.920 -10.449 -0.161 -1.265 -1.348 N   A1H7B 16 
A1H7B CBC C12 C 0 1 N N N N N N -5.211  17.814 -10.586 0.032  -0.116 -0.669 CBC A1H7B 17 
A1H7B OBB O3  O 0 1 N N N N N N -4.652  16.761 -10.318 -0.734 0.201  0.217  OBB A1H7B 18 
A1H7B CBE C13 C 0 1 N N S N N N -4.379  18.957 -11.134 1.199  0.774  -1.010 CBE A1H7B 19 
A1H7B CBD C14 C 0 1 N N N N N N -2.929  18.772 -10.664 0.877  2.214  -0.607 CBD A1H7B 20 
A1H7B CAV C15 C 0 1 N N N N N N -2.046  19.767 -11.348 2.106  3.096  -0.838 CAV A1H7B 21 
A1H7B CAW C16 C 0 1 N N N N N N -0.630  19.752 -10.725 1.783  4.536  -0.435 CAW A1H7B 22 
A1H7B CAX C17 C 0 1 N N N N N N -0.639  19.957 -9.147  0.618  5.054  -1.280 CAX A1H7B 23 
A1H7B CAY C18 C 0 1 N N N N N N -1.450  18.825 -8.630  -0.611 4.172  -1.048 CAY A1H7B 24 
A1H7B CAZ C19 C 0 1 N N N N N N -2.856  18.928 -9.117  -0.289 2.732  -1.452 CAZ A1H7B 25 
A1H7B CBF C20 C 0 1 Y N N N N N -4.378  18.928 -12.555 2.422  0.306  -0.265 CBF A1H7B 26 
A1H7B CBK C21 C 0 1 Y N N N N N -3.992  17.823 -13.316 3.546  -0.091 -0.966 CBK A1H7B 27 
A1H7B CBG C22 C 0 1 Y N N N N N -4.760  20.058 -13.244 2.420  0.279  1.117  CBG A1H7B 28 
A1H7B CBH C23 C 0 1 Y N N N N N -4.758  20.138 -14.632 3.544  -0.152 1.806  CBH A1H7B 29 
A1H7B OAF O4  O 0 1 N N N N N N -5.136  21.288 -15.270 3.541  -0.178 3.165  OAF A1H7B 30 
A1H7B CAE C24 C 0 1 N N N N N N -6.398  21.860 -14.815 2.345  0.252  3.819  CAE A1H7B 31 
A1H7B CBI C25 C 0 1 Y N N N N N -4.361  19.043 -15.373 4.674  -0.557 1.105  CBI A1H7B 32 
A1H7B OAD O5  O 0 1 N N N N N N -4.330  19.027 -16.772 5.779  -0.980 1.777  OAD A1H7B 33 
A1H7B CAC C26 C 0 1 N N N N N N -5.408  19.668 -17.518 6.745  0.013  2.126  CAC A1H7B 34 
A1H7B CBJ C27 C 0 1 Y N N N N N -3.994  17.899 -14.725 4.674  -0.523 -0.285 CBJ A1H7B 35 
A1H7B OAB O6  O 0 1 N N N N N N -3.611  16.926 -15.568 5.777  -0.918 -0.975 OAB A1H7B 36 
A1H7B CAA C28 C 0 1 N N N N N N -3.818  15.614 -15.096 5.706  -0.857 -2.401 CAA A1H7B 37 
A1H7B HAK H1  H 0 1 N N N N N N -8.903  20.078 -15.244 -6.718 -2.306 2.202  HAK A1H7B 38 
A1H7B HAL H2  H 0 1 N N N N N N -7.961  19.356 -13.896 -7.339 -2.716 0.585  HAL A1H7B 39 
A1H7B HAJ H3  H 0 1 N N N N N N -7.660  18.827 -15.586 -5.585 -2.688 0.883  HAJ A1H7B 40 
A1H7B HAM H4  H 0 1 N N N N N N -12.625 17.083 -15.012 -8.199 1.819  -0.238 HAM A1H7B 41 
A1H7B HAN H5  H 0 1 N N N N N N -7.700  15.271 -13.868 -3.412 0.266  1.545  HAN A1H7B 42 
A1H7B HAO H6  H 0 1 N N N N N N -6.998  16.777 -14.551 -4.093 -1.348 1.860  HAO A1H7B 43 
A1H7B HA  H7  H 0 1 N N N N N N -6.575  15.942 -9.683  -1.987 -2.114 -1.956 HA  A1H7B 44 
A1H7B HB2 H8  H 0 1 N N N N N N -8.858  16.139 -8.731  -0.294 -3.530 0.154  HB2 A1H7B 45 
A1H7B HB1 H9  H 0 1 N N N N N N -7.823  17.497 -8.174  -1.732 -4.182 -0.667 HB1 A1H7B 46 
A1H7B HAV H10 H 0 1 N N N N N N -10.112 18.145 -8.937  0.331  -5.052 -1.714 HAV A1H7B 47 
A1H7B HAU H11 H 0 1 N N N N N N -9.634  17.619 -10.586 -0.551 -4.003 -2.850 HAU A1H7B 48 
A1H7B HAT H12 H 0 1 N N N N N N -8.208  19.677 -8.875  1.800  -3.136 -1.107 HAT A1H7B 49 
A1H7B HAS H13 H 0 1 N N N N N N -9.288  20.018 -10.270 1.887  -3.502 -2.847 HAS A1H7B 50 
A1H7B HAR H14 H 0 1 N N N N N N -6.785  20.009 -10.770 1.666  -1.038 -2.363 HAR A1H7B 51 
A1H7B HAQ H15 H 0 1 N N N N N N -7.805  18.957 -11.809 0.327  -1.679 -3.350 HAQ A1H7B 52 
A1H7B HBE H16 H 0 1 N N N N N N -4.768  19.914 -10.757 1.387  0.731  -2.083 HBE A1H7B 53 
A1H7B HBD H17 H 0 1 N N N N N N -2.600  17.756 -10.927 0.602  2.243  0.448  HBD A1H7B 54 
A1H7B HB3 H18 H 0 1 N N N N N N -2.480  20.772 -11.238 2.936  2.727  -0.236 HB3 A1H7B 55 
A1H7B HB4 H19 H 0 1 N N N N N N -1.974  19.514 -12.416 2.380  3.066  -1.893 HB4 A1H7B 56 
A1H7B HAW H20 H 0 1 N N N N N N -0.159  18.783 -10.949 1.509  4.565  0.619  HAW A1H7B 57 
A1H7B HB5 H21 H 0 1 N N N N N N -0.039  20.561 -11.180 2.659  5.164  -0.600 HB5 A1H7B 58 
A1H7B HAX H22 H 0 1 N N N N N N 0.384   19.919 -8.744  0.388  6.080  -0.993 HAX A1H7B 59 
A1H7B HB6 H23 H 0 1 N N N N N N -1.101  20.919 -8.882  0.892  5.024  -2.334 HB6 A1H7B 60 
A1H7B HAY H24 H 0 1 N N N N N N -1.014  17.877 -8.979  -0.886 4.201  0.006  HAY A1H7B 61 
A1H7B HB7 H25 H 0 1 N N N N N N -1.445  18.848 -7.530  -1.441 4.541  -1.650 HB7 A1H7B 62 
A1H7B HB8 H26 H 0 1 N N N N N N -3.262  19.911 -8.836  -0.014 2.703  -2.506 HB8 A1H7B 63 
A1H7B HAZ H27 H 0 1 N N N N N N -3.457  18.135 -8.648  -1.164 2.104  -1.287 HAZ A1H7B 64 
A1H7B HBK H28 H 0 1 N N N N N N -3.691  16.909 -12.826 3.545  -0.065 -2.046 HBK A1H7B 65 
A1H7B HBG H29 H 0 1 N N N N N N -5.076  20.923 -12.679 1.542  0.594  1.661  HBG A1H7B 66 
A1H7B HAI H30 H 0 1 N N N N N N -6.613  22.776 -15.385 1.514  -0.383 3.512  HAI A1H7B 67 
A1H7B HAG H31 H 0 1 N N N N N N -7.208  21.132 -14.972 2.476  0.181  4.899  HAG A1H7B 68 
A1H7B HAH H32 H 0 1 N N N N N N -6.325  22.103 -13.745 2.133  1.285  3.546  HAH A1H7B 69 
A1H7B HAF H33 H 0 1 N N N N N N -5.223  19.560 -18.597 7.119  0.491  1.221  HAF A1H7B 70 
A1H7B HAD H34 H 0 1 N N N N N N -6.365  19.191 -17.261 6.281  0.762  2.768  HAD A1H7B 71 
A1H7B HAE H35 H 0 1 N N N N N N -5.449  20.736 -17.258 7.573  -0.457 2.657  HAE A1H7B 72 
A1H7B HAA H36 H 0 1 N N N N N N -3.475  14.893 -15.853 6.649  -1.200 -2.827 HAA A1H7B 73 
A1H7B HAB H37 H 0 1 N N N N N N -3.251  15.466 -14.165 4.896  -1.496 -2.753 HAB A1H7B 74 
A1H7B HAC H38 H 0 1 N N N N N N -4.890  15.459 -14.902 5.519  0.171  -2.712 HAC A1H7B 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 
A1H7B CAC OAD SING N N 1  
A1H7B OAD CBI SING N N 2  
A1H7B OAB CAA SING N N 3  
A1H7B OAB CBJ SING N N 4  
A1H7B CBI CBJ DOUB Y N 5  
A1H7B CBI CBH SING Y N 6  
A1H7B OAF CAE SING N N 7  
A1H7B OAF CBH SING N N 8  
A1H7B NAJ CAI DOUB Y N 9  
A1H7B NAJ CAK SING Y N 10 
A1H7B CAG CAK SING N N 11 
A1H7B CAI SAH SING Y N 12 
A1H7B CBJ CBK SING Y N 13 
A1H7B CAK CAL DOUB Y N 14 
A1H7B CBH CBG DOUB Y N 15 
A1H7B CAL SAH SING Y N 16 
A1H7B CAL CAM SING N N 17 
A1H7B CAM OAO SING N N 18 
A1H7B CBK CBF DOUB Y N 19 
A1H7B CBG CBF SING Y N 20 
A1H7B CBF CBE SING N N 21 
A1H7B OAO C   SING N N 22 
A1H7B O   C   DOUB N N 23 
A1H7B C   CA  SING N N 24 
A1H7B CAV CAW SING N N 25 
A1H7B CAV CBD SING N N 26 
A1H7B CBE CBD SING N N 27 
A1H7B CBE CBC SING N N 28 
A1H7B CAQ N   SING N N 29 
A1H7B CAQ CAR SING N N 30 
A1H7B CAW CAX SING N N 31 
A1H7B CBD CAZ SING N N 32 
A1H7B CBC N   SING N N 33 
A1H7B CBC OBB DOUB N N 34 
A1H7B N   CA  SING N N 35 
A1H7B CA  CB  SING N N 36 
A1H7B CAR CAS SING N N 37 
A1H7B CAS CB  SING N N 38 
A1H7B CAX CAY SING N N 39 
A1H7B CAZ CAY SING N N 40 
A1H7B CAG HAK SING N N 41 
A1H7B CAG HAL SING N N 42 
A1H7B CAG HAJ SING N N 43 
A1H7B CAI HAM SING N N 44 
A1H7B CAM HAN SING N N 45 
A1H7B CAM HAO SING N N 46 
A1H7B CA  HA  SING N N 47 
A1H7B CB  HB2 SING N N 48 
A1H7B CB  HB1 SING N N 49 
A1H7B CAS HAV SING N N 50 
A1H7B CAS HAU SING N N 51 
A1H7B CAR HAT SING N N 52 
A1H7B CAR HAS SING N N 53 
A1H7B CAQ HAR SING N N 54 
A1H7B CAQ HAQ SING N N 55 
A1H7B CBE HBE SING N N 56 
A1H7B CBD HBD SING N N 57 
A1H7B CAV HB3 SING N N 58 
A1H7B CAV HB4 SING N N 59 
A1H7B CAW HAW SING N N 60 
A1H7B CAW HB5 SING N N 61 
A1H7B CAX HAX SING N N 62 
A1H7B CAX HB6 SING N N 63 
A1H7B CAY HAY SING N N 64 
A1H7B CAY HB7 SING N N 65 
A1H7B CAZ HB8 SING N N 66 
A1H7B CAZ HAZ SING N N 67 
A1H7B CBK HBK SING N N 68 
A1H7B CBG HBG SING N N 69 
A1H7B CAE HAI SING N N 70 
A1H7B CAE HAG SING N N 71 
A1H7B CAE HAH SING N N 72 
A1H7B CAC HAF SING N N 73 
A1H7B CAC HAD SING N N 74 
A1H7B CAC HAE SING N N 75 
A1H7B CAA HAA SING N N 76 
A1H7B CAA HAB SING N N 77 
A1H7B CAA HAC 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 
A1H7B InChI            InChI                1.06  "InChI=1S/C28H38N2O6S/c1-18-24(37-17-29-18)16-36-28(32)21-12-8-9-13-30(21)27(31)25(19-10-6-5-7-11-19)20-14-22(33-2)26(35-4)23(15-20)34-3/h14-15,17,19,21,25H,5-13,16H2,1-4H3/t21-,25-/m0/s1" 
A1H7B InChIKey         InChI                1.06  QGFACBYRMIEZCB-OFVILXPXSA-N                                                                                                                                                                  
A1H7B SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4scnc4C"                                                                                                                          
A1H7B SMILES           CACTVS               3.385 "COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4scnc4C"                                                                                                                            
A1H7B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4"                                                                                                                     
A1H7B SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4"                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H7B 
_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-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 
A1H7B "Create component" 2024-03-28 PDBE 
A1H7B "Initial release"  2024-06-12 RCSB 
# 
