data_A1H7U
# 
_chem_comp.id                                    A1H7U 
_chem_comp.name                                  "(1,5-dimethylpyrazol-4-yl)methyl (2~{S})-1-[(2~{S})-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                     2024-04-05 
_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                     A1H7U 
_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        9EU6 
_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 
A1H7U CBF C1  C 0 1 N N N N N N 10.020 3.932  -2.939 -6.220 0.712  2.638  CBF A1H7U 1  
A1H7U CBD C2  C 0 1 Y N N N N N 9.841  5.460  -2.804 -6.325 0.301  1.192  CBD A1H7U 2  
A1H7U NBC N1  N 0 1 Y N N N N N 10.775 6.323  -3.150 -7.397 0.474  0.392  NBC A1H7U 3  
A1H7U CBE C3  C 0 1 N N N N N N 12.129 6.061  -3.717 -8.668 1.095  0.775  CBE A1H7U 4  
A1H7U NBB N2  N 0 1 Y N N N N N 10.285 7.545  -2.869 -7.081 -0.044 -0.871 NBB A1H7U 5  
A1H7U CBA C4  C 0 1 Y N N N N N 9.027  7.423  -2.366 -5.860 -0.512 -0.826 CBA A1H7U 6  
A1H7U CAZ C5  C 0 1 Y N N N N N 8.758  6.116  -2.338 -5.358 -0.302 0.462  CAZ A1H7U 7  
A1H7U CAY C6  C 0 1 N N N N N N 7.435  5.482  -1.845 -3.985 -0.683 0.952  CAY A1H7U 8  
A1H7U OAX O1  O 0 1 N N N N N N 7.769  4.881  -0.534 -3.242 -1.307 -0.128 OAX A1H7U 9  
A1H7U C   C7  C 0 1 N N N N N N 7.451  5.498  0.583  -1.990 -1.708 0.146  C   A1H7U 10 
A1H7U O   O2  O 0 1 N N N N N N 6.945  6.628  0.595  -1.531 -1.542 1.251  O   A1H7U 11 
A1H7U CA  C8  C 0 1 N N S N N N 7.663  4.725  1.772  -1.158 -2.365 -0.925 CA  A1H7U 12 
A1H7U CB  C9  C 0 1 N N N N N N 8.443  5.489  2.800  -0.637 -3.713 -0.416 CB  A1H7U 13 
A1H7U CAS C10 C 0 1 N N N N N N 9.840  5.662  2.260  0.318  -4.310 -1.452 CAS A1H7U 14 
A1H7U CAT C11 C 0 1 N N N N N N 10.503 4.269  2.092  1.512  -3.372 -1.648 CAT A1H7U 15 
A1H7U CAU C12 C 0 1 N N N N N N 9.797  3.403  1.124  1.015  -2.021 -2.171 CAU A1H7U 16 
A1H7U N   N3  N 0 1 N N N N N N 8.317  3.384  1.446  -0.011 -1.508 -1.253 N   A1H7U 17 
A1H7U CAH C13 C 0 1 N N N N N N 7.478  2.325  1.282  0.097  -0.273 -0.723 CAH A1H7U 18 
A1H7U OAP O3  O 0 1 N N N N N N 6.263  2.403  1.439  -0.722 0.114  0.083  OAP A1H7U 19 
A1H7U CAG C14 C 0 1 N N S N N N 8.056  0.968  0.810  1.236  0.625  -1.131 CAG A1H7U 20 
A1H7U CAJ C15 C 0 1 N N N N N N 7.110  -0.218 1.328  0.830  2.087  -0.932 CAJ A1H7U 21 
A1H7U CAK C16 C 0 1 N N N N N N 7.155  -0.340 2.810  -0.319 2.431  -1.882 CAK A1H7U 22 
A1H7U CAL C17 C 0 1 N N N N N N 6.245  -1.457 3.267  -0.726 3.892  -1.683 CAL A1H7U 23 
A1H7U CAM C18 C 0 1 N N N N N N 6.716  -2.856 2.690  0.470  4.799  -1.979 CAM A1H7U 24 
A1H7U CAN C19 C 0 1 N N N N N N 6.786  -2.813 1.178  1.619  4.455  -1.029 CAN A1H7U 25 
A1H7U CAO C20 C 0 1 N N N N N N 7.556  -1.506 0.686  2.025  2.993  -1.229 CAO A1H7U 26 
A1H7U CAF C21 C 0 1 Y N N N N N 8.176  0.913  -0.626 2.445  0.320  -0.285 CAF A1H7U 27 
A1H7U CAE C22 C 0 1 Y N N N N N 7.132  1.256  -1.517 3.616  -0.104 -0.884 CAE A1H7U 28 
A1H7U CAA C23 C 0 1 Y N N N N N 9.383  0.480  -1.228 2.381  0.471  1.087  CAA A1H7U 29 
A1H7U CAB C24 C 0 1 Y N N N N N 9.553  0.355  -2.615 3.492  0.191  1.870  CAB A1H7U 30 
A1H7U OBG O4  O 0 1 N N N N N N 10.715 -0.053 -3.251 3.428  0.339  3.220  OBG A1H7U 31 
A1H7U CBH C25 C 0 1 N N N N N N 11.859 0.099  -2.399 2.185  0.787  3.766  CBH A1H7U 32 
A1H7U CAC C26 C 0 1 Y N N N N N 8.491  0.678  -3.442 4.669  -0.241 1.272  CAC A1H7U 33 
A1H7U OBI O5  O 0 1 N N N N N N 8.622  0.542  -4.804 5.761  -0.517 2.036  OBI A1H7U 34 
A1H7U CBJ C27 C 0 1 N N N N N N 8.936  1.717  -5.543 6.664  0.561  2.291  CBJ A1H7U 35 
A1H7U CAD C28 C 0 1 Y N N N N N 7.300  1.132  -2.909 4.731  -0.386 -0.109 CAD A1H7U 36 
A1H7U OBK O6  O 0 1 N N N N N N 6.374  1.391  -3.873 5.881  -0.809 -0.699 OBK A1H7U 37 
A1H7U CBL C29 C 0 1 N N N N N N 5.123  1.900  -3.450 5.872  -0.935 -2.122 CBL A1H7U 38 
A1H7U HCC H1  H 0 1 N N N N N N 10.453 3.530  -2.011 -5.838 1.731  2.700  HCC A1H7U 39 
A1H7U HBF H2  H 0 1 N N N N N N 9.042  3.463  -3.120 -7.206 0.665  3.102  HBF A1H7U 40 
A1H7U HCB H3  H 0 1 N N N N N N 10.693 3.715  -3.782 -5.541 0.037  3.160  HCB A1H7U 41 
A1H7U HB9 H4  H 0 1 N N N N N N 12.655 7.015  -3.866 -9.345 0.331  1.156  HB9 A1H7U 42 
A1H7U HCA H5  H 0 1 N N N N N N 12.702 5.431  -3.021 -8.489 1.841  1.549  HCA A1H7U 43 
A1H7U HBE H6  H 0 1 N N N N N N 12.028 5.543  -4.682 -9.115 1.574  -0.096 HBE A1H7U 44 
A1H7U HBA H7  H 0 1 N N N N N N 8.375  8.225  -2.052 -5.329 -0.976 -1.645 HBA A1H7U 45 
A1H7U HAY H8  H 0 1 N N N N N N 6.656  6.250  -1.732 -3.457 0.211  1.286  HAY A1H7U 46 
A1H7U HB8 H9  H 0 1 N N N N N N 7.090  4.710  -2.548 -4.076 -1.382 1.783  HB8 A1H7U 47 
A1H7U HA  H10 H 0 1 N N N N N N 6.680  4.501  2.211  -1.767 -2.522 -1.816 HA  A1H7U 48 
A1H7U HB2 H11 H 0 1 N N N N N N 7.980  6.472  2.971  -0.107 -3.566 0.525  HB2 A1H7U 49 
A1H7U HB1 H12 H 0 1 N N N N N N 8.471  4.928  3.746  -1.475 -4.392 -0.260 HB1 A1H7U 50 
A1H7U HB4 H13 H 0 1 N N N N N N 10.432 6.268  2.961  0.672  -5.280 -1.103 HB4 A1H7U 51 
A1H7U HB3 H14 H 0 1 N N N N N N 9.796  6.168  1.284  -0.205 -4.433 -2.400 HB3 A1H7U 52 
A1H7U HB6 H15 H 0 1 N N N N N N 10.512 3.766  3.070  2.022  -3.228 -0.695 HB6 A1H7U 53 
A1H7U HB5 H16 H 0 1 N N N N N N 11.536 4.413  1.744  2.204  -3.809 -2.368 HB5 A1H7U 54 
A1H7U HB7 H17 H 0 1 N N N N N N 10.199 2.381  1.186  1.847  -1.319 -2.217 HB7 A1H7U 55 
A1H7U HAU H18 H 0 1 N N N N N N 9.945  3.794  0.107  0.586  -2.149 -3.164 HAU A1H7U 56 
A1H7U HAG H19 H 0 1 N N N N N N 9.045  0.833  1.272  1.475  0.454  -2.181 HAG A1H7U 57 
A1H7U HAJ H20 H 0 1 N N N N N N 6.081  0.006  1.011  0.506  2.237  0.098  HAJ A1H7U 58 
A1H7U HAL H21 H 0 1 N N N N N N 8.186  -0.558 3.126  0.004  2.281  -2.912 HAL A1H7U 59 
A1H7U HAK H22 H 0 1 N N N N N N 6.825  0.606  3.263  -1.171 1.784  -1.671 HAK A1H7U 60 
A1H7U HAN H23 H 0 1 N N N N N N 5.222  -1.251 2.918  -1.544 4.137  -2.359 HAN A1H7U 61 
A1H7U HAM H24 H 0 1 N N N N N N 6.256  -1.501 4.366  -1.049 4.042  -0.652 HAM A1H7U 62 
A1H7U HAP H25 H 0 1 N N N N N N 6.000  -3.633 2.997  0.793  4.649  -3.009 HAP A1H7U 63 
A1H7U HAO H26 H 0 1 N N N N N N 7.712  -3.096 3.091  0.181  5.840  -1.837 HAO A1H7U 64 
A1H7U HAR H27 H 0 1 N N N N N N 5.765  -2.806 0.769  2.471  5.101  -1.240 HAR A1H7U 65 
A1H7U HAQ H28 H 0 1 N N N N N N 7.319  -3.704 0.816  1.296  4.605  0.001  HAQ A1H7U 66 
A1H7U HAS H29 H 0 1 N N N N N N 8.626  -1.641 0.901  2.844  2.749  -0.552 HAS A1H7U 67 
A1H7U HAT H30 H 0 1 N N N N N N 7.409  -1.413 -0.400 2.349  2.843  -2.259 HAT A1H7U 68 
A1H7U HAE H31 H 0 1 N N N N N N 6.193  1.618  -1.124 3.663  -0.217 -1.957 HAE A1H7U 69 
A1H7U HAA H32 H 0 1 N N N N N N 10.216 0.233  -0.586 1.466  0.807  1.551  HAA A1H7U 70 
A1H7U HCE H33 H 0 1 N N N N N N 12.761 -0.233 -2.933 1.938  1.764  3.352  HCE A1H7U 71 
A1H7U HBH H34 H 0 1 N N N N N N 11.968 1.157  -2.117 1.400  0.075  3.512  HBH A1H7U 72 
A1H7U HCD H35 H 0 1 N N N N N N 11.725 -0.510 -1.493 2.271  0.862  4.850  HCD A1H7U 73 
A1H7U HCG H36 H 0 1 N N N N N N 9.011  1.469  -6.612 7.055  0.938  1.346  HCG A1H7U 74 
A1H7U HBJ H37 H 0 1 N N N N N N 8.144  2.466  -5.395 6.137  1.361  2.811  HBJ A1H7U 75 
A1H7U HCF H38 H 0 1 N N N N N N 9.896  2.125  -5.193 7.488  0.207  2.910  HCF A1H7U 76 
A1H7U HCI H39 H 0 1 N N N N N N 4.477  2.062  -4.326 6.848  -1.280 -2.463 HCI A1H7U 77 
A1H7U HBL H40 H 0 1 N N N N N N 4.645  1.179  -2.770 5.109  -1.655 -2.418 HBL A1H7U 78 
A1H7U HCH H41 H 0 1 N N N N N N 5.274  2.855  -2.925 5.652  0.033  -2.571 HCH A1H7U 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 
A1H7U CBJ OBI SING N N 1  
A1H7U OBI CAC SING N N 2  
A1H7U OBK CBL SING N N 3  
A1H7U OBK CAD SING N N 4  
A1H7U CBE NBC SING N N 5  
A1H7U CAC CAD DOUB Y N 6  
A1H7U CAC CAB SING Y N 7  
A1H7U OBG CAB SING N N 8  
A1H7U OBG CBH SING N N 9  
A1H7U NBC NBB SING Y N 10 
A1H7U NBC CBD SING Y N 11 
A1H7U CBF CBD SING N N 12 
A1H7U CAD CAE SING Y N 13 
A1H7U NBB CBA DOUB Y N 14 
A1H7U CBD CAZ DOUB Y N 15 
A1H7U CAB CAA DOUB Y N 16 
A1H7U CBA CAZ SING Y N 17 
A1H7U CAZ CAY SING N N 18 
A1H7U CAY OAX SING N N 19 
A1H7U CAE CAF DOUB Y N 20 
A1H7U CAA CAF SING Y N 21 
A1H7U CAF CAG SING N N 22 
A1H7U OAX C   SING N N 23 
A1H7U C   O   DOUB N N 24 
A1H7U C   CA  SING N N 25 
A1H7U CAO CAN SING N N 26 
A1H7U CAO CAJ SING N N 27 
A1H7U CAG CAH SING N N 28 
A1H7U CAG CAJ SING N N 29 
A1H7U CAU N   SING N N 30 
A1H7U CAU CAT SING N N 31 
A1H7U CAN CAM SING N N 32 
A1H7U CAH OAP DOUB N N 33 
A1H7U CAH N   SING N N 34 
A1H7U CAJ CAK SING N N 35 
A1H7U N   CA  SING N N 36 
A1H7U CA  CB  SING N N 37 
A1H7U CAT CAS SING N N 38 
A1H7U CAS CB  SING N N 39 
A1H7U CAM CAL SING N N 40 
A1H7U CAK CAL SING N N 41 
A1H7U CBF HCC SING N N 42 
A1H7U CBF HBF SING N N 43 
A1H7U CBF HCB SING N N 44 
A1H7U CBE HB9 SING N N 45 
A1H7U CBE HCA SING N N 46 
A1H7U CBE HBE SING N N 47 
A1H7U CBA HBA SING N N 48 
A1H7U CAY HAY SING N N 49 
A1H7U CAY HB8 SING N N 50 
A1H7U CA  HA  SING N N 51 
A1H7U CB  HB2 SING N N 52 
A1H7U CB  HB1 SING N N 53 
A1H7U CAS HB4 SING N N 54 
A1H7U CAS HB3 SING N N 55 
A1H7U CAT HB6 SING N N 56 
A1H7U CAT HB5 SING N N 57 
A1H7U CAU HB7 SING N N 58 
A1H7U CAU HAU SING N N 59 
A1H7U CAG HAG SING N N 60 
A1H7U CAJ HAJ SING N N 61 
A1H7U CAK HAL SING N N 62 
A1H7U CAK HAK SING N N 63 
A1H7U CAL HAN SING N N 64 
A1H7U CAL HAM SING N N 65 
A1H7U CAM HAP SING N N 66 
A1H7U CAM HAO SING N N 67 
A1H7U CAN HAR SING N N 68 
A1H7U CAN HAQ SING N N 69 
A1H7U CAO HAS SING N N 70 
A1H7U CAO HAT SING N N 71 
A1H7U CAE HAE SING N N 72 
A1H7U CAA HAA SING N N 73 
A1H7U CBH HCE SING N N 74 
A1H7U CBH HBH SING N N 75 
A1H7U CBH HCD SING N N 76 
A1H7U CBJ HCG SING N N 77 
A1H7U CBJ HBJ SING N N 78 
A1H7U CBJ HCF SING N N 79 
A1H7U CBL HCI SING N N 80 
A1H7U CBL HBL SING N N 81 
A1H7U 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 
A1H7U InChI            InChI                1.06  "InChI=1S/C29H41N3O6/c1-19-22(17-30-31(19)2)18-38-29(34)23-13-9-10-14-32(23)28(33)26(20-11-7-6-8-12-20)21-15-24(35-3)27(37-5)25(16-21)36-4/h15-17,20,23,26H,6-14,18H2,1-5H3/t23-,26-/m0/s1" 
A1H7U InChIKey         InChI                1.06  PSPZXGLIXLRMAD-OZXSUGGESA-N                                                                                                                                                                 
A1H7U SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(C)c4C"                                                                                                                      
A1H7U SMILES           CACTVS               3.385 "COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(C)c4C"                                                                                                                        
A1H7U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cnn1C)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4"                                                                                                                   
A1H7U SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cnn1C)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4"                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H7U 
_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        "(1,5-dimethylpyrazol-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 
A1H7U "Create component" 2024-04-05 PDBE 
A1H7U "Initial release"  2024-06-12 RCSB 
# 
