data_A1H7E
# 
_chem_comp.id                                    A1H7E 
_chem_comp.name                                  "[1-(2-hydroxyethyl)pyrazol-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 O7" 
_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                        543.652 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7E 
_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        9EUB 
_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 
A1H7E CBK C1  C 0 1 N N N N N N 4.942  -14.078 -15.387 6.226   0.866  2.271  CBK A1H7E 1  
A1H7E OBJ O1  O 0 1 N N N N N N 5.528  -15.270 -15.901 6.271   0.865  0.843  OBJ A1H7E 2  
A1H7E CAD C2  C 0 1 Y N N N N N 5.880  -16.227 -14.999 5.147   0.467  0.190  CAD A1H7E 3  
A1H7E CAE C3  C 0 1 Y N N N N N 5.637  -16.154 -13.611 4.024   0.086  0.909  CAE A1H7E 4  
A1H7E CAC C4  C 0 1 Y N N N N N 6.446  -17.357 -15.552 5.119   0.447  -1.199 CAC A1H7E 5  
A1H7E OBH O2  O 0 1 N N N N N N 6.596  -17.459 -16.936 6.217   0.825  -1.909 OBH A1H7E 6  
A1H7E CBI C5  C 0 1 N N N N N N 7.900  -17.056 -17.392 7.160   -0.197 -2.239 CBI A1H7E 7  
A1H7E CAB C6  C 0 1 Y N N N N N 6.801  -18.432 -14.759 3.967   0.039  -1.862 CAB A1H7E 8  
A1H7E OBL O3  O 0 1 N N N N N N 7.370  -19.486 -15.432 3.936   0.017  -3.222 OBL A1H7E 9  
A1H7E CBM C7  C 0 1 N N N N N N 7.473  -20.706 -14.654 2.719   -0.413 -3.835 CBM A1H7E 10 
A1H7E CAA C8  C 0 1 Y N N N N N 6.580  -18.369 -13.380 2.851   -0.346 -1.135 CAA A1H7E 11 
A1H7E CAF C9  C 0 1 Y N N N N N 6.017  -17.231 -12.778 2.881   -0.319 0.246  CAF A1H7E 12 
A1H7E CAG C10 C 0 1 N N S N N N 5.804  -17.201 -11.362 1.663   -0.732 1.032  CAG A1H7E 13 
A1H7E CAJ C11 C 0 1 N N N N N N 4.258  -17.113 -11.046 1.308   -2.182 0.697  CAJ A1H7E 14 
A1H7E CAK C12 C 0 1 N N N N N N 4.040  -17.287 -9.529  0.149   -2.641 1.584  CAK A1H7E 15 
A1H7E CAL C13 C 0 1 N N N N N N 2.527  -17.198 -9.297  -0.207  -4.091 1.249  CAL A1H7E 16 
A1H7E CAM C14 C 0 1 N N N N N N 1.850  -18.434 -9.802  1.010   -4.985 1.496  CAM A1H7E 17 
A1H7E CAN C15 C 0 1 N N N N N N 1.956  -18.437 -11.352 2.169   -4.526 0.609  CAN A1H7E 18 
A1H7E CAO C16 C 0 1 N N N N N N 3.391  -18.091 -11.830 2.524   -3.076 0.944  CAO A1H7E 19 
A1H7E CAH C17 C 0 1 N N N N N N 6.559  -16.013 -10.782 0.506   0.164  0.674  CAH A1H7E 20 
A1H7E OAP O4  O 0 1 N N N N N N 5.969  -14.964 -10.652 -0.282  -0.175 -0.183 OAP A1H7E 21 
A1H7E N   N1  N 0 1 N N N N N N 7.859  -16.151 -10.482 0.347   1.344  1.307  N   A1H7E 22 
A1H7E CAU C18 C 0 1 N N N N N N 8.578  -17.377 -10.838 1.340   1.809  2.284  CAU A1H7E 23 
A1H7E CAT C19 C 0 1 N N N N N N 9.701  -17.640 -9.967  1.799   3.217  1.889  CAT A1H7E 24 
A1H7E CAS C20 C 0 1 N N N N N N 10.585 -16.475 -9.834  0.577   4.128  1.752  CAS A1H7E 25 
A1H7E CB  C21 C 0 1 N N N N N N 9.760  -15.374 -9.235  -0.341  3.591  0.651  CB  A1H7E 26 
A1H7E CA  C22 C 0 1 N N S N N N 8.640  -14.965 -10.136 -0.821  2.191  1.027  CA  A1H7E 27 
A1H7E C   C23 C 0 1 N N N N N N 9.141  -14.385 -11.369 -1.609  1.605  -0.115 C   A1H7E 28 
A1H7E O   O5  O 0 1 N N N N N N 9.985  -13.482 -11.403 -1.125  1.557  -1.221 O   A1H7E 29 
A1H7E OAX O6  O 0 1 N N N N N N 8.612  -14.918 -12.500 -2.849  1.136  0.095  OAX A1H7E 30 
A1H7E CAY C24 C 0 1 N N N N N N 9.142  -14.360 -13.705 -3.549  0.585  -1.051 CAY A1H7E 31 
A1H7E CAZ C25 C 0 1 Y N N N N N 10.355 -15.176 -14.155 -4.915  0.112  -0.626 CAZ A1H7E 32 
A1H7E CBD C26 C 0 1 Y N N N N N 11.632 -14.776 -14.194 -6.049  0.851  -0.624 CBD A1H7E 33 
A1H7E CBA C27 C 0 1 Y N N N N N 10.229 -16.460 -14.611 -5.236  -1.170 -0.169 CBA A1H7E 34 
A1H7E NBB N2  N 0 1 Y N N N N N 11.445 -16.853 -14.941 -6.516  -1.199 0.102  NBB A1H7E 35 
A1H7E NBC N3  N 0 1 Y N N N N N 12.335 -15.811 -14.693 -7.051  0.066  -0.177 NBC A1H7E 36 
A1H7E CBE C28 C 0 1 N N N N N N 13.784 -16.003 -14.996 -8.451  0.465  -0.013 CBE A1H7E 37 
A1H7E CBF C29 C 0 1 N N N N N N 13.926 -16.274 -16.515 -9.350  -0.497 -0.793 CBF A1H7E 38 
A1H7E OBG O7  O 0 1 N N N N N N 13.858 -15.008 -17.153 -10.715 -0.108 -0.633 OBG A1H7E 39 
A1H7E HCD H1  H 0 1 N N N N N N 4.708  -13.396 -16.218 6.021   -0.143 2.629  HCD A1H7E 40 
A1H7E HCE H2  H 0 1 N N N N N N 4.017  -14.328 -14.846 7.185   1.203  2.665  HCE A1H7E 41 
A1H7E HBK H3  H 0 1 N N N N N N 5.648  -13.589 -14.699 5.438   1.538  2.609  HBK A1H7E 42 
A1H7E HAE H4  H 0 1 N N N N N N 5.164  -15.281 -13.188 4.043   0.105  1.989  HAE A1H7E 43 
A1H7E HCC H5  H 0 1 N N N N N N 7.955  -17.159 -18.486 7.544   -0.646 -1.323 HCC A1H7E 44 
A1H7E HBI H6  H 0 1 N N N N N N 8.078  -16.007 -17.113 6.671   -0.962 -2.841 HBI A1H7E 45 
A1H7E HCB H7  H 0 1 N N N N N N 8.665  -17.694 -16.925 7.985   0.238  -2.803 HCB A1H7E 46 
A1H7E HBM H8  H 0 1 N N N N N N 7.937  -21.494 -15.266 2.494   -1.432 -3.521 HBM A1H7E 47 
A1H7E HCF H9  H 0 1 N N N N N N 8.092  -20.522 -13.763 1.906   0.249  -3.534 HCF A1H7E 48 
A1H7E HCG H10 H 0 1 N N N N N N 6.468  -21.028 -14.343 2.828   -0.383 -4.919 HCG A1H7E 49 
A1H7E HAA H11 H 0 1 N N N N N N 6.848  -19.214 -12.763 1.956   -0.662 -1.650 HAA A1H7E 50 
A1H7E HAG H12 H 0 1 N N N N N N 6.192  -18.123 -10.905 1.872   -0.647 2.099  HAG A1H7E 51 
A1H7E HAJ H13 H 0 1 N N N N N N 3.934  -16.096 -11.310 1.013   -2.251 -0.350 HAJ A1H7E 52 
A1H7E HAL H14 H 0 1 N N N N N N 4.419  -18.266 -9.200  0.444   -2.572 2.631  HAL A1H7E 53 
A1H7E HAK H15 H 0 1 N N N N N N 4.557  -16.489 -8.976  -0.718  -2.005 1.408  HAK A1H7E 54 
A1H7E HAN H16 H 0 1 N N N N N N 2.129  -16.322 -9.831  -1.032  -4.418 1.881  HAN A1H7E 55 
A1H7E HAM H17 H 0 1 N N N N N N 2.331  -17.091 -8.220  -0.502  -4.160 0.202  HAM A1H7E 56 
A1H7E HAP H18 H 0 1 N N N N N N 0.792  -18.431 -9.500  1.305   -4.916 2.543  HAP A1H7E 57 
A1H7E HAO H19 H 0 1 N N N N N N 2.346  -19.326 -9.392  0.757   -6.018 1.257  HAO A1H7E 58 
A1H7E HAR H20 H 0 1 N N N N N N 1.256  -17.693 -11.759 3.036   -5.162 0.785  HAR A1H7E 59 
A1H7E HAQ H21 H 0 1 N N N N N N 1.687  -19.436 -11.726 1.874   -4.595 -0.438 HAQ A1H7E 60 
A1H7E HAS H22 H 0 1 N N N N N N 3.946  -19.040 -11.871 3.350   -2.749 0.312  HAS A1H7E 61 
A1H7E HAT H23 H 0 1 N N N N N N 3.293  -17.680 -12.846 2.819   -3.007 1.991  HAT A1H7E 62 
A1H7E HB7 H24 H 0 1 N N N N N N 7.880  -18.225 -10.777 0.891   1.837  3.277  HB7 A1H7E 63 
A1H7E HAU H25 H 0 1 N N N N N N 8.948  -17.281 -11.869 2.195   1.133  2.286  HAU A1H7E 64 
A1H7E HB5 H26 H 0 1 N N N N N N 9.321  -17.912 -8.971  2.463   3.612  2.657  HB5 A1H7E 65 
A1H7E HB6 H27 H 0 1 N N N N N N 10.280 -18.479 -10.380 2.328   3.173  0.937  HB6 A1H7E 66 
A1H7E HB3 H28 H 0 1 N N N N N N 11.432 -16.715 -9.175  0.034   4.152  2.697  HB3 A1H7E 67 
A1H7E HB4 H29 H 0 1 N N N N N N 10.963 -16.171 -10.821 0.902   5.136  1.495  HB4 A1H7E 68 
A1H7E HB2 H30 H 0 1 N N N N N N 10.407 -14.503 -9.054  -1.199  4.253  0.538  HB2 A1H7E 69 
A1H7E HB1 H31 H 0 1 N N N N N N 9.339  -15.723 -8.281  0.208   3.545  -0.290 HB1 A1H7E 70 
A1H7E HA  H32 H 0 1 N N N N N N 8.000  -14.238 -9.614  -1.450  2.251  1.916  HA  A1H7E 71 
A1H7E HB8 H33 H 0 1 N N N N N N 9.447  -13.319 -13.524 -3.653  1.354  -1.817 HB8 A1H7E 72 
A1H7E HAY H34 H 0 1 N N N N N N 8.372  -14.385 -14.490 -2.983  -0.254 -1.454 HAY A1H7E 73 
A1H7E HBD H35 H 0 1 N N N N N N 12.021 -13.816 -13.887 -6.136  1.884  -0.927 HBD A1H7E 74 
A1H7E HBA H36 H 0 1 N N N N N N 9.318  -17.036 -14.686 -4.547  -1.994 -0.059 HBA A1H7E 75 
A1H7E HB9 H37 H 0 1 N N N N N N 14.174 -16.859 -14.426 -8.716  0.433  1.044  HB9 A1H7E 76 
A1H7E HBE H38 H 0 1 N N N N N N 14.345 -15.096 -14.725 -8.587  1.477  -0.392 HBE A1H7E 77 
A1H7E HCA H39 H 0 1 N N N N N N 13.108 -16.921 -16.865 -9.085  -0.465 -1.850 HCA A1H7E 78 
A1H7E HBF H40 H 0 1 N N N N N N 14.892 -16.756 -16.727 -9.214  -1.510 -0.414 HBF A1H7E 79 
A1H7E HBG H41 H 0 1 N N N N N N 13.941 -15.122 -18.093 -11.344 -0.674 -1.101 HBG A1H7E 80 
# 
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 
A1H7E CBI OBH SING N N 1  
A1H7E OBG CBF SING N N 2  
A1H7E OBH CAC SING N N 3  
A1H7E CBF CBE SING N N 4  
A1H7E OBJ CBK SING N N 5  
A1H7E OBJ CAD SING N N 6  
A1H7E CAC CAD DOUB Y N 7  
A1H7E CAC CAB SING Y N 8  
A1H7E OBL CAB SING N N 9  
A1H7E OBL CBM SING N N 10 
A1H7E CAD CAE SING Y N 11 
A1H7E CBE NBC SING N N 12 
A1H7E NBB NBC SING Y N 13 
A1H7E NBB CBA DOUB Y N 14 
A1H7E CAB CAA DOUB Y N 15 
A1H7E NBC CBD SING Y N 16 
A1H7E CBA CAZ SING Y N 17 
A1H7E CBD CAZ DOUB Y N 18 
A1H7E CAZ CAY SING N N 19 
A1H7E CAY OAX SING N N 20 
A1H7E CAE CAF DOUB Y N 21 
A1H7E CAA CAF SING Y N 22 
A1H7E CAF CAG SING N N 23 
A1H7E OAX C   SING N N 24 
A1H7E CAO CAN SING N N 25 
A1H7E CAO CAJ SING N N 26 
A1H7E O   C   DOUB N N 27 
A1H7E C   CA  SING N N 28 
A1H7E CAG CAJ SING N N 29 
A1H7E CAG CAH SING N N 30 
A1H7E CAN CAM SING N N 31 
A1H7E CAJ CAK SING N N 32 
A1H7E CAU N   SING N N 33 
A1H7E CAU CAT SING N N 34 
A1H7E CAH OAP DOUB N N 35 
A1H7E CAH N   SING N N 36 
A1H7E N   CA  SING N N 37 
A1H7E CA  CB  SING N N 38 
A1H7E CAT CAS SING N N 39 
A1H7E CAS CB  SING N N 40 
A1H7E CAM CAL SING N N 41 
A1H7E CAK CAL SING N N 42 
A1H7E CBK HCD SING N N 43 
A1H7E CBK HCE SING N N 44 
A1H7E CBK HBK SING N N 45 
A1H7E CAE HAE SING N N 46 
A1H7E CBI HCC SING N N 47 
A1H7E CBI HBI SING N N 48 
A1H7E CBI HCB SING N N 49 
A1H7E CBM HBM SING N N 50 
A1H7E CBM HCF SING N N 51 
A1H7E CBM HCG SING N N 52 
A1H7E CAA HAA SING N N 53 
A1H7E CAG HAG SING N N 54 
A1H7E CAJ HAJ SING N N 55 
A1H7E CAK HAL SING N N 56 
A1H7E CAK HAK SING N N 57 
A1H7E CAL HAN SING N N 58 
A1H7E CAL HAM SING N N 59 
A1H7E CAM HAP SING N N 60 
A1H7E CAM HAO SING N N 61 
A1H7E CAN HAR SING N N 62 
A1H7E CAN HAQ SING N N 63 
A1H7E CAO HAS SING N N 64 
A1H7E CAO HAT SING N N 65 
A1H7E CAU HB7 SING N N 66 
A1H7E CAU HAU SING N N 67 
A1H7E CAT HB5 SING N N 68 
A1H7E CAT HB6 SING N N 69 
A1H7E CAS HB3 SING N N 70 
A1H7E CAS HB4 SING N N 71 
A1H7E CB  HB2 SING N N 72 
A1H7E CB  HB1 SING N N 73 
A1H7E CA  HA  SING N N 74 
A1H7E CAY HB8 SING N N 75 
A1H7E CAY HAY SING N N 76 
A1H7E CBD HBD SING N N 77 
A1H7E CBA HBA SING N N 78 
A1H7E CBE HB9 SING N N 79 
A1H7E CBE HBE SING N N 80 
A1H7E CBF HCA SING N N 81 
A1H7E CBF HBF SING N N 82 
A1H7E OBG HBG SING N N 83 
# 
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 
A1H7E InChI            InChI                1.06  "InChI=1S/C29H41N3O7/c1-36-24-15-22(16-25(37-2)27(24)38-3)26(21-9-5-4-6-10-21)28(34)32-12-8-7-11-23(32)29(35)39-19-20-17-30-31(18-20)13-14-33/h15-18,21,23,26,33H,4-14,19H2,1-3H3/t23-,26-/m0/s1" 
A1H7E InChIKey         InChI                1.06  NKOOEKXFGPRCRA-OZXSUGGESA-N                                                                                                                                                                       
A1H7E SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(CCO)c4"                                                                                                                           
A1H7E SMILES           CACTVS               3.385 "COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(CCO)c4"                                                                                                                             
A1H7E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(c4)CCO"                                                                                                                           
A1H7E SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)C(C2CCCCC2)C(=O)N3CCCCC3C(=O)OCc4cnn(c4)CCO"                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1H7E 
_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-(2-hydroxyethyl)pyrazol-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 
A1H7E "Create component" 2024-03-29 PDBE 
A1H7E "Initial release"  2024-06-12 RCSB 
# 
