data_A1H7F
# 
_chem_comp.id                                    A1H7F 
_chem_comp.name                                  "(1-ethylpyrazol-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                               "C29 H41 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                        527.652 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7F 
_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        9EUC 
_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 
A1H7F CBF C1  C 0 1 N N N N N N 7.231  20.402 16.269 -9.669  -0.530 -0.959 CBF A1H7F 1  
A1H7F CBE C2  C 0 1 N N N N N N 6.880  19.930 17.681 -8.785  0.438  -0.169 CBE A1H7F 2  
A1H7F NBC N1  N 0 1 Y N N N N N 7.623  18.614 17.841 -7.382  0.040  -0.306 NBC A1H7F 3  
A1H7F CBD C3  C 0 1 Y N N N N N 7.128  17.438 18.308 -6.373  0.824  -0.740 CBD A1H7F 4  
A1H7F NBB N2  N 0 1 Y N N N N N 8.941  18.439 17.579 -6.849  -1.220 -0.004 NBB A1H7F 5  
A1H7F CBA C4  C 0 1 Y N N N N N 9.274  17.181 17.850 -5.565  -1.192 -0.254 CBA A1H7F 6  
A1H7F CAZ C5  C 0 1 Y N N N N N 8.160  16.576 18.322 -5.239  0.086  -0.720 CAZ A1H7F 7  
A1H7F CAY C6  C 0 1 N N N N N N 8.056  15.095 18.738 -3.866  0.559  -1.124 CAY A1H7F 8  
A1H7F OAX O1  O 0 1 N N N N N N 8.734  14.844 19.978 -3.186  1.114  0.033  OAX A1H7F 9  
A1H7F C   C7  C 0 1 N N N N N N 8.065  15.152 21.148 -1.943  1.584  -0.159 C   A1H7F 10 
A1H7F O   O2  O 0 1 N N N N N N 6.870  15.487 21.166 -1.440  1.532  -1.256 O   A1H7F 11 
A1H7F CA  C8  C 0 1 N N S N N N 8.795  14.954 22.386 -1.174  2.175  0.995  CA  A1H7F 12 
A1H7F CB  C9  C 0 1 N N N N N N 8.454  16.012 23.398 -0.691  3.580  0.623  CB  A1H7F 13 
A1H7F CAS C10 C 0 1 N N N N N N 8.999  17.340 22.956 0.205   4.119  1.742  CAS A1H7F 14 
A1H7F CAT C11 C 0 1 N N N N N N 10.511 17.232 22.705 1.428   3.213  1.900  CAT A1H7F 15 
A1H7F CAU C12 C 0 1 N N N N N N 10.877 16.214 21.724 0.968   1.804  2.286  CAU A1H7F 16 
A1H7F N   N3  N 0 1 N N N N N N 10.240 14.916 22.101 -0.006  1.335  1.290  N   A1H7F 17 
A1H7F CAH C13 C 0 1 N N N N N N 10.801 13.726 21.924 0.170   0.157  0.660  CAH A1H7F 18 
A1H7F OAP O3  O 0 1 N N N N N N 10.184 12.687 22.098 -0.605  -0.189 -0.206 OAP A1H7F 19 
A1H7F CAG C14 C 0 1 N N S N N N 12.210 13.659 21.379 1.329   -0.731 1.032  CAG A1H7F 20 
A1H7F CAJ C15 C 0 1 N N N N N N 12.893 12.265 21.683 0.989   -2.184 0.693  CAJ A1H7F 21 
A1H7F CAK C16 C 0 1 N N N N N N 13.135 12.123 23.195 -0.177  -2.652 1.566  CAK A1H7F 22 
A1H7F CAL C17 C 0 1 N N N N N N 13.756 10.734 23.407 -0.517  -4.104 1.227  CAL A1H7F 23 
A1H7F CAM C18 C 0 1 N N N N N N 15.198 10.732 22.814 0.704   -4.989 1.489  CAM A1H7F 24 
A1H7F CAN C19 C 0 1 N N N N N N 15.019 10.775 21.223 1.869   -4.521 0.615  CAN A1H7F 25 
A1H7F CAO C20 C 0 1 N N N N N N 14.151 12.050 20.847 2.210   -3.068 0.955  CAO A1H7F 26 
A1H7F CAF C21 C 0 1 Y N N N N N 12.138 13.842 19.948 2.553   -0.309 0.261  CAF A1H7F 27 
A1H7F CAE C22 C 0 1 Y N N N N N 11.398 12.978 19.117 3.686   0.105  0.937  CAE A1H7F 28 
A1H7F CAA C23 C 0 1 Y N N N N N 12.882 14.879 19.367 2.542   -0.341 -1.121 CAA A1H7F 29 
A1H7F CAB C24 C 0 1 Y N N N N N 12.874 15.113 18.001 3.666   0.047  -1.835 CAB A1H7F 30 
A1H7F OBI O4  O 0 1 N N N N N N 13.574 16.137 17.362 3.654   0.015  -3.194 OBI A1H7F 31 
A1H7F CBJ C25 C 0 1 N N N N N N 14.167 17.127 18.200 2.450   -0.429 -3.822 CBJ A1H7F 32 
A1H7F CAC C26 C 0 1 Y N N N N N 12.126 14.269 17.179 4.805   0.468  -1.159 CAC A1H7F 33 
A1H7F OBG O5  O 0 1 N N N N N N 12.156 14.449 15.796 5.910   0.850  -1.855 OBG A1H7F 34 
A1H7F CBH C27 C 0 1 N N N N N N 11.155 15.277 15.226 6.863   -0.168 -2.168 CBH A1H7F 35 
A1H7F CAD C28 C 0 1 Y N N N N N 11.411 13.192 17.719 4.814   0.494  0.231  CAD A1H7F 36 
A1H7F OBK O6  O 0 1 N N N N N N 10.750 12.441 16.774 5.925   0.907  0.897  OBK A1H7F 37 
A1H7F CBL C29 C 0 1 N N N N N N 9.716  11.568 17.216 5.863   0.907  2.325  CBL A1H7F 38 
A1H7F HCB H1  H 0 1 N N N N N N 6.729  21.360 16.067 -9.385  -0.504 -2.011 HCB A1H7F 39 
A1H7F HBF H2  H 0 1 N N N N N N 8.320  20.534 16.187 -9.538  -1.540 -0.571 HBF A1H7F 40 
A1H7F HCA H3  H 0 1 N N N N N N 6.896  19.651 15.538 -10.713 -0.234 -0.856 HCA A1H7F 41 
A1H7F HBE H4  H 0 1 N N N N N N 7.219  20.661 18.430 -8.916  1.448  -0.556 HBE A1H7F 42 
A1H7F HB9 H5  H 0 1 N N N N N N 5.795  19.778 17.781 -9.068  0.413  0.883  HB9 A1H7F 43 
A1H7F HBD H6  H 0 1 N N N N N N 6.110  17.236 18.608 -6.456  1.856  -1.049 HBD A1H7F 44 
A1H7F HBA H7  H 0 1 N N N N N N 10.246 16.729 17.719 -4.876  -2.012 -0.121 HBA A1H7F 45 
A1H7F HAY H8  H 0 1 N N N N N N 6.994  14.830 18.852 -3.292  -0.282 -1.514 HAY A1H7F 46 
A1H7F HB8 H9  H 0 1 N N N N N N 8.507  14.471 17.952 -3.958  1.325  -1.894 HB8 A1H7F 47 
A1H7F HA  H10 H 0 1 N N N N N N 8.504  13.981 22.808 -1.819  2.230  1.872  HA  A1H7F 48 
A1H7F HB2 H11 H 0 1 N N N N N N 7.361  16.082 23.498 -0.124  3.536  -0.307 HB2 A1H7F 49 
A1H7F HB1 H12 H 0 1 N N N N N N 8.894  15.743 24.369 -1.550  4.239  0.495  HB1 A1H7F 50 
A1H7F HB4 H13 H 0 1 N N N N N N 8.813  18.089 23.740 0.530   5.129  1.491  HB4 A1H7F 51 
A1H7F HB3 H14 H 0 1 N N N N N N 8.497  17.649 22.027 -0.355  4.140  2.677  HB3 A1H7F 52 
A1H7F HB6 H15 H 0 1 N N N N N N 11.004 16.988 23.658 1.974   3.172  0.958  HB6 A1H7F 53 
A1H7F HB5 H16 H 0 1 N N N N N N 10.873 18.206 22.344 2.076   3.611  2.680  HB5 A1H7F 54 
A1H7F HB7 H17 H 0 1 N N N N N N 11.971 16.096 21.707 1.825   1.132  2.303  HB7 A1H7F 55 
A1H7F HAU H18 H 0 1 N N N N N N 10.526 16.520 20.728 0.500   1.829  3.270  HAU A1H7F 56 
A1H7F HAG H19 H 0 1 N N N N N N 12.818 14.454 21.837 1.526   -0.644 2.101  HAG A1H7F 57 
A1H7F HAJ H20 H 0 1 N N N N N N 12.170 11.488 21.394 0.707   -2.255 -0.358 HAJ A1H7F 58 
A1H7F HAL H21 H 0 1 N N N N N N 13.825 12.905 23.545 0.105   -2.580 2.617  HAL A1H7F 59 
A1H7F HAK H22 H 0 1 N N N N N N 12.184 12.202 23.741 -1.046  -2.022 1.380  HAK A1H7F 60 
A1H7F HAN H23 H 0 1 N N N N N N 13.145 9.974  22.897 -1.347  -4.438 1.850  HAN A1H7F 61 
A1H7F HAM H24 H 0 1 N N N N N N 13.798 10.508 24.483 -0.799  -4.176 0.177  HAM A1H7F 62 
A1H7F HAP H25 H 0 1 N N N N N N 15.734 9.819  23.114 0.985   -4.918 2.539  HAP A1H7F 63 
A1H7F HAO H26 H 0 1 N N N N N N 15.755 11.615 23.160 0.461   -6.024 1.247  HAO A1H7F 64 
A1H7F HAR H27 H 0 1 N N N N N N 14.506 9.863  20.883 2.739   -5.151 0.802  HAR A1H7F 65 
A1H7F HAQ H28 H 0 1 N N N N N N 16.005 10.842 20.741 1.587   -4.592 -0.435 HAQ A1H7F 66 
A1H7F HAS H29 H 0 1 N N N N N N 14.789 12.939 20.962 3.040   -2.735 0.332  HAS A1H7F 67 
A1H7F HAT H30 H 0 1 N N N N N N 13.845 11.952 19.795 2.491   -2.997 2.005  HAT A1H7F 68 
A1H7F HAE H31 H 0 1 N N N N N N 10.829 12.164 19.541 3.692   0.125  2.017  HAE A1H7F 69 
A1H7F HAA H32 H 0 1 N N N N N N 13.480 15.515 20.004 1.657   -0.670 -1.646 HAA A1H7F 70 
A1H7F HCF H33 H 0 1 N N N N N N 14.685 17.872 17.578 2.228   -1.448 -3.503 HCF A1H7F 71 
A1H7F HBJ H34 H 0 1 N N N N N N 13.384 17.624 18.791 1.628   0.228  -3.537 HBJ A1H7F 72 
A1H7F HCE H35 H 0 1 N N N N N N 14.890 16.649 18.878 2.574   -0.407 -4.905 HCE A1H7F 73 
A1H7F HCD H36 H 0 1 N N N N N N 11.298 15.330 14.137 7.237   -0.611 -1.245 HCD A1H7F 74 
A1H7F HBH H37 H 0 1 N N N N N N 10.163 14.856 15.445 6.386   -0.938 -2.774 HBH A1H7F 75 
A1H7F HCC H38 H 0 1 N N N N N N 11.227 16.288 15.654 7.693   0.270  -2.723 HCC A1H7F 76 
A1H7F HBL H39 H 0 1 N N N N N N 9.286  11.041 16.352 6.813   1.257  2.729  HBL A1H7F 77 
A1H7F HCG H40 H 0 1 N N N N N N 10.132 10.835 17.923 5.062   1.570  2.653  HCG A1H7F 78 
A1H7F HCH H41 H 0 1 N N N N N N 8.930  12.154 17.716 5.667   -0.104 2.680  HCH A1H7F 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 
A1H7F CBH OBG SING N N 1  
A1H7F OBG CAC SING N N 2  
A1H7F CBF CBE SING N N 3  
A1H7F OBK CBL SING N N 4  
A1H7F OBK CAD SING N N 5  
A1H7F CAC CAD DOUB Y N 6  
A1H7F CAC CAB SING Y N 7  
A1H7F OBI CAB SING N N 8  
A1H7F OBI CBJ SING N N 9  
A1H7F NBB NBC SING Y N 10 
A1H7F NBB CBA DOUB Y N 11 
A1H7F CBE NBC SING N N 12 
A1H7F CAD CAE SING Y N 13 
A1H7F NBC CBD SING Y N 14 
A1H7F CBA CAZ SING Y N 15 
A1H7F CAB CAA DOUB Y N 16 
A1H7F CBD CAZ DOUB Y N 17 
A1H7F CAZ CAY SING N N 18 
A1H7F CAY OAX SING N N 19 
A1H7F CAE CAF DOUB Y N 20 
A1H7F CAA CAF SING Y N 21 
A1H7F CAF CAG SING N N 22 
A1H7F OAX C   SING N N 23 
A1H7F CAO CAN SING N N 24 
A1H7F CAO CAJ SING N N 25 
A1H7F C   O   DOUB N N 26 
A1H7F C   CA  SING N N 27 
A1H7F CAN CAM SING N N 28 
A1H7F CAG CAJ SING N N 29 
A1H7F CAG CAH SING N N 30 
A1H7F CAJ CAK SING N N 31 
A1H7F CAU N   SING N N 32 
A1H7F CAU CAT SING N N 33 
A1H7F CAH OAP DOUB N N 34 
A1H7F CAH N   SING N N 35 
A1H7F N   CA  SING N N 36 
A1H7F CA  CB  SING N N 37 
A1H7F CAT CAS SING N N 38 
A1H7F CAM CAL SING N N 39 
A1H7F CAS CB  SING N N 40 
A1H7F CAK CAL SING N N 41 
A1H7F CBF HCB SING N N 42 
A1H7F CBF HBF SING N N 43 
A1H7F CBF HCA SING N N 44 
A1H7F CBE HBE SING N N 45 
A1H7F CBE HB9 SING N N 46 
A1H7F CBD HBD SING N N 47 
A1H7F CBA HBA SING N N 48 
A1H7F CAY HAY SING N N 49 
A1H7F CAY HB8 SING N N 50 
A1H7F CA  HA  SING N N 51 
A1H7F CB  HB2 SING N N 52 
A1H7F CB  HB1 SING N N 53 
A1H7F CAS HB4 SING N N 54 
A1H7F CAS HB3 SING N N 55 
A1H7F CAT HB6 SING N N 56 
A1H7F CAT HB5 SING N N 57 
A1H7F CAU HB7 SING N N 58 
A1H7F CAU HAU SING N N 59 
A1H7F CAG HAG SING N N 60 
A1H7F CAJ HAJ SING N N 61 
A1H7F CAK HAL SING N N 62 
A1H7F CAK HAK SING N N 63 
A1H7F CAL HAN SING N N 64 
A1H7F CAL HAM SING N N 65 
A1H7F CAM HAP SING N N 66 
A1H7F CAM HAO SING N N 67 
A1H7F CAN HAR SING N N 68 
A1H7F CAN HAQ SING N N 69 
A1H7F CAO HAS SING N N 70 
A1H7F CAO HAT SING N N 71 
A1H7F CAE HAE SING N N 72 
A1H7F CAA HAA SING N N 73 
A1H7F CBJ HCF SING N N 74 
A1H7F CBJ HBJ SING N N 75 
A1H7F CBJ HCE SING N N 76 
A1H7F CBH HCD SING N N 77 
A1H7F CBH HBH SING N N 78 
A1H7F CBH HCC SING N N 79 
A1H7F CBL HBL SING N N 80 
A1H7F CBL HCG SING N N 81 
A1H7F CBL HCH 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 
A1H7F InChI            InChI                1.06  "InChI=1S/C29H41N3O6/c1-5-31-18-20(17-30-31)19-38-29(34)23-13-9-10-14-32(23)28(33)26(21-11-7-6-8-12-21)22-15-24(35-2)27(37-4)25(16-22)36-3/h15-18,21,23,26H,5-14,19H2,1-4H3/t23-,26-/m0/s1" 
A1H7F InChIKey         InChI                1.06  SLRMGPGDBBZIPB-OZXSUGGESA-N                                                                                                                                                                 
A1H7F SMILES_CANONICAL CACTVS               3.385 "CCn1cc(COC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)cn1"                                                                                                                  
A1H7F SMILES           CACTVS               3.385 "CCn1cc(COC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)cn1"                                                                                                                      
A1H7F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1cc(cn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4"                                                                                                                   
A1H7F SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4"                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H7F 
_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-ethylpyrazol-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 
A1H7F "Create component" 2024-03-28 PDBE 
A1H7F "Initial release"  2024-06-12 RCSB 
# 
