data_A1H7D
# 
_chem_comp.id                                    A1H7D 
_chem_comp.name                                  "(1-propylpyrazol-4-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                               "C30 H43 N3 O6" 
_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                        541.679 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7D 
_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        9EUA 
_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 
A1H7D CBG C1  C 0 1 N N N N N N 15.938 -16.258 -14.944 -10.830 0.178  -0.622 CBG A1H7D 1  
A1H7D CBF C2  C 0 1 N N N N N N 14.560 -16.592 -14.405 -9.379  -0.264 -0.825 CBF A1H7D 2  
A1H7D CBE C3  C 0 1 N N N N N N 13.722 -15.689 -15.207 -8.456  0.610  0.028  CBE A1H7D 3  
A1H7D NBC N1  N 0 1 Y N N N N N 12.275 -15.876 -14.896 -7.067  0.187  -0.166 NBC A1H7D 4  
A1H7D CBD C4  C 0 1 Y N N N N N 11.516 -14.872 -14.371 -6.043  0.977  -0.550 CBD A1H7D 5  
A1H7D NBB N2  N 0 1 Y N N N N N 11.480 -16.944 -15.133 -6.566  -1.108 0.021  NBB A1H7D 6  
A1H7D CBA C5  C 0 1 Y N N N N N 10.235 -16.588 -14.730 -5.286  -1.093 -0.248 CBA A1H7D 7  
A1H7D CAZ C6  C 0 1 Y N N N N N 10.272 -15.330 -14.254 -4.930  0.210  -0.610 CAZ A1H7D 8  
A1H7D CAY C7  C 0 1 N N N N N N 9.064  -14.544 -13.742 -3.550  0.678  -0.997 CAY A1H7D 9  
A1H7D OAX O1  O 0 1 N N N N N N 8.713  -15.074 -12.497 -2.838  1.115  0.191  OAX A1H7D 10 
A1H7D C   C8  C 0 1 N N N N N N 9.124  -14.454 -11.390 -1.585  1.565  0.018  C   A1H7D 11 
A1H7D O   O2  O 0 1 N N N N N N 9.953  -13.546 -11.406 -1.100  1.592  -1.088 O   A1H7D 12 
A1H7D CA  C9  C 0 1 N N S N N N 8.609  -14.971 -10.182 -0.784  2.037  1.204  CA  A1H7D 13 
A1H7D CB  C10 C 0 1 N N N N N N 9.757  -15.237 -9.214  -0.265  3.454  0.943  CB  A1H7D 14 
A1H7D CAS C11 C 0 1 N N N N N N 10.638 -16.352 -9.832  0.661   3.873  2.087  CAS A1H7D 15 
A1H7D CAT C12 C 0 1 N N N N N N 9.807  -17.579 -9.874  1.860   2.925  2.148  CAT A1H7D 16 
A1H7D CAU C13 C 0 1 N N N N N N 8.682  -17.438 -10.828 1.366   1.501  2.423  CAU A1H7D 17 
A1H7D N   N3  N 0 1 N N N N N N 7.879  -16.217 -10.550 0.365   1.143  1.408  N   A1H7D 18 
A1H7D CAH C14 C 0 1 N N N N N N 6.558  -16.138 -10.692 0.498   0.018  0.679  CAH A1H7D 19 
A1H7D OAP O3  O 0 1 N N N N N N 5.973  -15.099 -10.473 -0.299  -0.233 -0.200 OAP A1H7D 20 
A1H7D CAG C15 C 0 1 N N S N N N 5.791  -17.329 -11.193 1.637   -0.929 0.956  CAG A1H7D 21 
A1H7D CAJ C16 C 0 1 N N N N N N 4.263  -17.150 -10.937 1.251   -2.338 0.502  CAJ A1H7D 22 
A1H7D CAK C17 C 0 1 N N N N N N 3.955  -17.212 -9.403  0.085   -2.846 1.353  CAK A1H7D 23 
A1H7D CAL C18 C 0 1 N N N N N N 2.414  -17.099 -9.269  -0.301  -4.255 0.900  CAL A1H7D 24 
A1H7D CAM C19 C 0 1 N N N N N N 1.788  -18.369 -9.769  0.898   -5.191 1.066  CAM A1H7D 25 
A1H7D CAN C20 C 0 1 N N N N N N 1.930  -18.465 -11.330 2.063   -4.683 0.215  CAN A1H7D 26 
A1H7D CAO C21 C 0 1 N N N N N N 3.392  -18.139 -11.779 2.450   -3.274 0.668  CAO A1H7D 27 
A1H7D CAF C22 C 0 1 Y N N N N N 5.985  -17.426 -12.598 2.861   -0.476 0.202  CAF A1H7D 28 
A1H7D CAE C23 C 0 1 Y N N N N N 6.387  -18.643 -13.186 4.015   -0.152 0.891  CAE A1H7D 29 
A1H7D CAA C24 C 0 1 Y N N N N N 5.732  -16.355 -13.426 2.829   -0.392 -1.178 CAA A1H7D 30 
A1H7D CAB C25 C 0 1 Y N N N N N 5.914  -16.496 -14.808 3.953   0.024  -1.875 CAB A1H7D 31 
A1H7D OBJ O4  O 0 1 N N N N N N 5.719  -15.513 -15.718 3.920   0.106  -3.232 OBJ A1H7D 32 
A1H7D CBK C26 C 0 1 N N N N N N 5.337  -14.233 -15.185 2.695   -0.251 -3.875 CBK A1H7D 33 
A1H7D CAC C27 C 0 1 Y N N N N N 6.312  -17.705 -15.369 5.113   0.356  -1.186 CAC A1H7D 34 
A1H7D OBH O5  O 0 1 N N N N N N 6.480  -17.827 -16.764 6.218   0.765  -1.867 OBH A1H7D 35 
A1H7D CBI C28 C 0 1 N N N N N N 7.855  -17.619 -17.058 6.350   2.167  -2.108 CBI A1H7D 36 
A1H7D CAD C29 C 0 1 Y N N N N N 6.546  -18.790 -14.549 5.143   0.265  0.201  CAD A1H7D 37 
A1H7D OBL O6  O 0 1 N N N N N N 6.920  -19.933 -15.182 6.275   0.590  0.880  OBL A1H7D 38 
A1H7D CBM C30 C 0 1 N N N N N N 7.823  -20.718 -14.417 6.234   0.472  2.304  CBM A1H7D 39 
A1H7D HCC H1  H 0 1 N N N N N N 16.692 -16.870 -14.428 -11.487 -0.444 -1.230 HCC A1H7D 40 
A1H7D HBG H2  H 0 1 N N N N N N 15.971 -16.469 -16.023 -11.098 0.072  0.429  HBG A1H7D 41 
A1H7D HCB H3  H 0 1 N N N N N N 16.150 -15.192 -14.773 -10.937 1.220  -0.922 HCB A1H7D 42 
A1H7D HCA H4  H 0 1 N N N N N N 14.481 -16.369 -13.331 -9.271  -1.306 -0.525 HCA A1H7D 43 
A1H7D HBF H5  H 0 1 N N N N N N 14.302 -17.647 -14.581 -9.110  -0.158 -1.876 HBF A1H7D 44 
A1H7D HB9 H6  H 0 1 N N N N N N 13.889 -15.898 -16.274 -8.564  1.652  -0.271 HB9 A1H7D 45 
A1H7D HBE H7  H 0 1 N N N N N N 14.004 -14.649 -14.988 -8.725  0.504  1.079  HBE A1H7D 46 
A1H7D HBD H8  H 0 1 N N N N N N 11.861 -13.885 -14.100 -6.101  2.033  -0.770 HBD A1H7D 47 
A1H7D HBA H9  H 0 1 N N N N N N 9.356  -17.213 -14.783 -4.618  -1.941 -0.196 HBA A1H7D 48 
A1H7D HAY H10 H 0 1 N N N N N N 9.325  -13.481 -13.637 -3.007  -0.143 -1.465 HAY A1H7D 49 
A1H7D HB8 H11 H 0 1 N N N N N N 8.224  -14.648 -14.444 -3.631  1.508  -1.698 HB8 A1H7D 50 
A1H7D HA  H12 H 0 1 N N N N N N 7.909  -14.258 -9.722  -1.413  2.036  2.094  HA  A1H7D 51 
A1H7D HB2 H13 H 0 1 N N N N N N 10.351 -14.322 -9.076  0.286   3.473  0.003  HB2 A1H7D 52 
A1H7D HB1 H14 H 0 1 N N N N N N 9.360  -15.567 -8.242  -1.107  4.144  0.884  HB1 A1H7D 53 
A1H7D HB4 H15 H 0 1 N N N N N N 11.529 -16.519 -9.210  1.011   4.891  1.916  HB4 A1H7D 54 
A1H7D HB3 H16 H 0 1 N N N N N N 10.948 -16.070 -10.849 0.115   3.831  3.030  HB3 A1H7D 55 
A1H7D HB6 H17 H 0 1 N N N N N N 9.402  -17.772 -8.869  2.391   2.948  1.197  HB6 A1H7D 56 
A1H7D HB5 H18 H 0 1 N N N N N N 10.436 -18.426 -10.185 2.531   3.238  2.948  HB5 A1H7D 57 
A1H7D HB7 H19 H 0 1 N N N N N N 8.031  -18.320 -10.745 2.204   0.806  2.370  HB7 A1H7D 58 
A1H7D HAU H20 H 0 1 N N N N N N 9.086  -17.375 -11.849 0.914   1.456  3.414  HAU A1H7D 59 
A1H7D HAG H21 H 0 1 N N N N N N 6.138  -18.239 -10.682 1.852   -0.937 2.024  HAG A1H7D 60 
A1H7D HAJ H22 H 0 1 N N N N N N 4.002  -16.135 -11.271 0.952   -2.313 -0.546 HAJ A1H7D 61 
A1H7D HAL H23 H 0 1 N N N N N N 4.306  -18.165 -8.981  0.384   -2.871 2.401  HAL A1H7D 62 
A1H7D HAK H24 H 0 1 N N N N N N 4.446  -16.377 -8.881  -0.769  -2.179 1.235  HAK A1H7D 63 
A1H7D HAN H25 H 0 1 N N N N N N 2.053  -16.249 -9.867  -1.131  -4.617 1.506  HAN A1H7D 64 
A1H7D HAM H26 H 0 1 N N N N N N 2.145  -16.946 -8.213  -0.600  -4.231 -0.148 HAM A1H7D 65 
A1H7D HAP H27 H 0 1 N N N N N N 0.722  -18.379 -9.500  1.197   -5.216 2.114  HAP A1H7D 66 
A1H7D HAO H28 H 0 1 N N N N N N 2.292  -19.230 -9.305  0.623   -6.195 0.743  HAO A1H7D 67 
A1H7D HAR H29 H 0 1 N N N N N N 1.241  -17.747 -11.799 2.918   -5.350 0.333  HAR A1H7D 68 
A1H7D HAQ H30 H 0 1 N N N N N N 1.673  -19.485 -11.653 1.764   -4.658 -0.833 HAQ A1H7D 69 
A1H7D HAS H31 H 0 1 N N N N N N 3.936  -19.095 -11.810 3.280   -2.912 0.062  HAS A1H7D 70 
A1H7D HAT H32 H 0 1 N N N N N N 3.327  -17.721 -12.794 2.749   -3.299 1.716  HAT A1H7D 71 
A1H7D HAE H33 H 0 1 N N N N N N 6.578  -19.492 -12.546 4.037   -0.223 1.968  HAE A1H7D 72 
A1H7D HAA H34 H 0 1 N N N N N N 5.396  -15.415 -13.014 1.927   -0.651 -1.713 HAA A1H7D 73 
A1H7D HCG H35 H 0 1 N N N N N N 5.207  -13.516 -16.009 2.449   -1.286 -3.638 HCG A1H7D 74 
A1H7D HBK H36 H 0 1 N N N N N N 4.391  -14.333 -14.633 1.896   0.402  -3.522 HBK A1H7D 75 
A1H7D HCF H37 H 0 1 N N N N N N 6.121  -13.870 -14.504 2.804   -0.140 -4.953 HCF A1H7D 76 
A1H7D HBI H38 H 0 1 N N N N N N 8.016  -17.708 -18.142 7.271   2.356  -2.658 HBI A1H7D 77 
A1H7D HCD H39 H 0 1 N N N N N N 8.153  -16.614 -16.725 5.499   2.516  -2.694 HCD A1H7D 78 
A1H7D HCE H40 H 0 1 N N N N N N 8.460  -18.373 -16.534 6.378   2.699  -1.157 HCE A1H7D 79 
A1H7D HCI H41 H 0 1 N N N N N N 8.088  -21.626 -14.979 6.015   -0.560 2.577  HCI A1H7D 80 
A1H7D HBM H42 H 0 1 N N N N N N 8.733  -20.135 -14.212 7.199   0.761  2.720  HBM A1H7D 81 
A1H7D HCH H43 H 0 1 N N N N N N 7.348  -21.001 -13.466 5.457   1.126  2.700  HCH A1H7D 82 
# 
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 
A1H7D CBI OBH SING N N 1  
A1H7D OBH CAC SING N N 2  
A1H7D OBJ CBK SING N N 3  
A1H7D OBJ CAB SING N N 4  
A1H7D CAC CAB DOUB Y N 5  
A1H7D CAC CAD SING Y N 6  
A1H7D CBE NBC SING N N 7  
A1H7D CBE CBF SING N N 8  
A1H7D OBL CAD SING N N 9  
A1H7D OBL CBM SING N N 10 
A1H7D NBB NBC SING Y N 11 
A1H7D NBB CBA DOUB Y N 12 
A1H7D CBG CBF SING N N 13 
A1H7D NBC CBD SING Y N 14 
A1H7D CAB CAA SING Y N 15 
A1H7D CBA CAZ SING Y N 16 
A1H7D CAD CAE DOUB Y N 17 
A1H7D CBD CAZ DOUB Y N 18 
A1H7D CAZ CAY SING N N 19 
A1H7D CAY OAX SING N N 20 
A1H7D CAA CAF DOUB Y N 21 
A1H7D CAE CAF SING Y N 22 
A1H7D CAF CAG SING N N 23 
A1H7D OAX C   SING N N 24 
A1H7D CAO CAN SING N N 25 
A1H7D CAO CAJ SING N N 26 
A1H7D O   C   DOUB N N 27 
A1H7D C   CA  SING N N 28 
A1H7D CAN CAM SING N N 29 
A1H7D CAG CAJ SING N N 30 
A1H7D CAG CAH SING N N 31 
A1H7D CAJ CAK SING N N 32 
A1H7D CAU N   SING N N 33 
A1H7D CAU CAT SING N N 34 
A1H7D CAH N   SING N N 35 
A1H7D CAH OAP DOUB N N 36 
A1H7D N   CA  SING N N 37 
A1H7D CA  CB  SING N N 38 
A1H7D CAT CAS SING N N 39 
A1H7D CAS CB  SING N N 40 
A1H7D CAM CAL SING N N 41 
A1H7D CAK CAL SING N N 42 
A1H7D CBG HCC SING N N 43 
A1H7D CBG HBG SING N N 44 
A1H7D CBG HCB SING N N 45 
A1H7D CBF HCA SING N N 46 
A1H7D CBF HBF SING N N 47 
A1H7D CBE HB9 SING N N 48 
A1H7D CBE HBE SING N N 49 
A1H7D CBD HBD SING N N 50 
A1H7D CBA HBA SING N N 51 
A1H7D CAY HAY SING N N 52 
A1H7D CAY HB8 SING N N 53 
A1H7D CA  HA  SING N N 54 
A1H7D CB  HB2 SING N N 55 
A1H7D CB  HB1 SING N N 56 
A1H7D CAS HB4 SING N N 57 
A1H7D CAS HB3 SING N N 58 
A1H7D CAT HB6 SING N N 59 
A1H7D CAT HB5 SING N N 60 
A1H7D CAU HB7 SING N N 61 
A1H7D CAU HAU SING N N 62 
A1H7D CAG HAG SING N N 63 
A1H7D CAJ HAJ SING N N 64 
A1H7D CAK HAL SING N N 65 
A1H7D CAK HAK SING N N 66 
A1H7D CAL HAN SING N N 67 
A1H7D CAL HAM SING N N 68 
A1H7D CAM HAP SING N N 69 
A1H7D CAM HAO SING N N 70 
A1H7D CAN HAR SING N N 71 
A1H7D CAN HAQ SING N N 72 
A1H7D CAO HAS SING N N 73 
A1H7D CAO HAT SING N N 74 
A1H7D CAE HAE SING N N 75 
A1H7D CAA HAA SING N N 76 
A1H7D CBK HCG SING N N 77 
A1H7D CBK HBK SING N N 78 
A1H7D CBK HCF SING N N 79 
A1H7D CBI HBI SING N N 80 
A1H7D CBI HCD SING N N 81 
A1H7D CBI HCE SING N N 82 
A1H7D CBM HCI SING N N 83 
A1H7D CBM HBM SING N N 84 
A1H7D CBM HCH SING N N 85 
# 
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 
A1H7D InChI            InChI                1.06  "InChI=1S/C30H43N3O6/c1-5-14-32-19-21(18-31-32)20-39-30(35)24-13-9-10-15-33(24)29(34)27(22-11-7-6-8-12-22)23-16-25(36-2)28(38-4)26(17-23)37-3/h16-19,22,24,27H,5-15,20H2,1-4H3/t24-,27-/m0/s1" 
A1H7D InChIKey         InChI                1.06  HVWPRXIQGCFSII-IGKIAQTJSA-N                                                                                                                                                                    
A1H7D SMILES_CANONICAL CACTVS               3.385 "CCCn1cc(COC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)cn1"                                                                                                                    
A1H7D SMILES           CACTVS               3.385 "CCCn1cc(COC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)cn1"                                                                                                                        
A1H7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCn1cc(cn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4"                                                                                                                     
A1H7D SMILES           "OpenEye OEToolkits" 2.0.7 "CCCn1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4"                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H7D 
_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        "(1-propylpyrazol-4-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 
A1H7D "Create component" 2024-03-28 PDBE 
A1H7D "Initial release"  2024-06-12 RCSB 
# 
