data_A1H7G
# 
_chem_comp.id                                    A1H7G 
_chem_comp.name                                  "(1-propan-2-ylpyrazol-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                     A1H7G 
_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        9EUD 
_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 
A1H7G CBF C1  C 0 1 N N N N N N 23.690 -0.664 -16.543 -8.292 1.658  1.146  CBF A1H7G 1  
A1H7G CBE C2  C 0 1 N N N N N N 23.149 -1.168 -15.210 -7.777 0.946  -0.105 CBE A1H7G 2  
A1H7G CBG C3  C 0 1 N N N N N N 24.062 -0.661 -14.070 -7.080 1.957  -1.018 CBG A1H7G 3  
A1H7G NBC N1  N 0 1 Y N N N N N 21.660 -0.774 -15.020 -6.824 -0.097 0.284  NBC A1H7G 4  
A1H7G CBD C4  C 0 1 Y N N N N N 21.058 0.363  -14.591 -5.506 0.077  0.514  CBD A1H7G 5  
A1H7G NBB N2  N 0 1 Y N N N N N 20.749 -1.670 -15.299 -7.122 -1.451 0.488  NBB A1H7G 6  
A1H7G CBA C5  C 0 1 Y N N N N N 19.570 -1.144 -15.053 -6.017 -2.066 0.825  CBA A1H7G 7  
A1H7G CAZ C6  C 0 1 Y N N N N N 19.779 0.106  -14.617 -4.983 -1.125 0.848  CAZ A1H7G 8  
A1H7G CAY C7  C 0 1 N N N N N N 18.662 1.029  -14.249 -3.540 -1.401 1.186  CAY A1H7G 9  
A1H7G OAX O1  O 0 1 N N N N N N 18.198 0.494  -12.990 -2.816 -1.745 -0.024 OAX A1H7G 10 
A1H7G C   C8  C 0 1 N N N N N N 18.365 1.160  -11.799 -1.509 -2.022 0.105  C   A1H7G 11 
A1H7G O   O2  O 0 1 N N N N N N 19.109 2.129  -11.673 -0.988 -1.978 1.194  O   A1H7G 12 
A1H7G CA  C9  C 0 1 N N S N N N 17.713 0.631  -10.697 -0.693 -2.386 -1.108 CA  A1H7G 13 
A1H7G CB  C10 C 0 1 N N N N N N 18.736 0.342  -9.566  0.020  -3.720 -0.865 CB  A1H7G 14 
A1H7G CAS C11 C 0 1 N N N N N N 19.561 -0.895 -10.010 0.954  -4.016 -2.041 CAS A1H7G 15 
A1H7G CAT C12 C 0 1 N N N N N N 18.657 -2.111 -10.257 2.012  -2.915 -2.143 CAT A1H7G 16 
A1H7G CAU C13 C 0 1 N N N N N N 17.672 -1.882 -11.354 1.322  -1.572 -2.401 CAU A1H7G 17 
A1H7G N   N3  N 0 1 N N N N N N 16.939 -0.572 -11.133 0.318  -1.348 -1.352 N   A1H7G 18 
A1H7G CAH C14 C 0 1 N N N N N N 15.613 -0.417 -11.352 0.323  -0.211 -0.628 CAH A1H7G 19 
A1H7G OAP O3  O 0 1 N N N N N N 14.994 0.640  -11.228 -0.470 -0.066 0.278  OAP A1H7G 20 
A1H7G CAG C15 C 0 1 N N S N N N 14.875 -1.606 -11.920 1.314  0.879  -0.944 CAG A1H7G 21 
A1H7G CAJ C16 C 0 1 N N N N N N 13.328 -1.553 -11.628 0.758  2.225  -0.477 CAJ A1H7G 22 
A1H7G CAK C17 C 0 1 N N N N N N 13.120 -1.730 -10.126 -0.494 2.568  -1.287 CAK A1H7G 23 
A1H7G CAL C18 C 0 1 N N N N N N 11.615 -1.838 -9.795  -1.051 3.915  -0.821 CAL A1H7G 24 
A1H7G CAM C19 C 0 1 N N N N N N 10.992 -3.027 -10.521 0.005  5.003  -1.028 CAM A1H7G 25 
A1H7G CAN C20 C 0 1 N N N N N N 11.121 -2.839 -12.016 1.257  4.660  -0.218 CAN A1H7G 26 
A1H7G CAO C21 C 0 1 N N N N N N 12.528 -2.563 -12.409 1.813  3.313  -0.684 CAO A1H7G 27 
A1H7G CAF C22 C 0 1 Y N N N N N 15.156 -1.685 -13.320 2.613  0.599  -0.232 CAF A1H7G 28 
A1H7G CAE C23 C 0 1 Y N N N N N 15.668 -2.894 -13.809 3.775  0.429  -0.961 CAE A1H7G 29 
A1H7G CAA C24 C 0 1 Y N N N N N 14.847 -0.629 -14.191 2.640  0.517  1.147  CAA A1H7G 30 
A1H7G CAB C25 C 0 1 Y N N N N N 15.082 -0.804 -15.579 3.832  0.259  1.806  CAB A1H7G 31 
A1H7G OBL O4  O 0 1 N N N N N N 14.843 0.111  -16.574 3.858  0.179  3.163  OBL A1H7G 32 
A1H7G CBM C26 C 0 1 N N N N N N 14.056 1.231  -16.164 2.618  0.371  3.847  CBM A1H7G 33 
A1H7G CAC C27 C 0 1 Y N N N N N 15.626 -1.993 -16.018 5.002  0.083  1.076  CAC A1H7G 34 
A1H7G OBH O5  O 0 1 N N N N N N 15.821 -2.127 -17.347 6.175  -0.171 1.719  OBH A1H7G 35 
A1H7G CBI C28 C 0 1 N N N N N N 17.087 -1.849 -17.956 6.502  -1.541 1.956  CBI A1H7G 36 
A1H7G CAD C29 C 0 1 Y N N N N N 15.924 -3.040 -15.152 4.972  0.170  -0.310 CAD A1H7G 37 
A1H7G OBJ O6  O 0 1 N N N N N N 16.448 -4.202 -15.691 6.114  -0.002 -1.028 OBJ A1H7G 38 
A1H7G CBK C30 C 0 1 N N N N N N 17.385 -4.946 -14.893 6.009  0.102  -2.450 CBK A1H7G 39 
A1H7G HB9 H1  H 0 1 N N N N N N 24.745 -0.959 -16.646 -7.455 2.110  1.678  HB9 A1H7G 40 
A1H7G HCA H2  H 0 1 N N N N N N 23.105 -1.102 -17.365 -9.001 2.434  0.857  HCA A1H7G 41 
A1H7G HBF H3  H 0 1 N N N N N N 23.611 0.433  -16.580 -8.788 0.937  1.796  HBF A1H7G 42 
A1H7G HBE H4  H 0 1 N N N N N N 23.203 -2.267 -15.217 -8.614 0.493  -0.637 HBE A1H7G 43 
A1H7G HCC H5  H 0 1 N N N N N N 23.678 -1.021 -13.104 -6.243 2.410  -0.486 HCC A1H7G 44 
A1H7G HBG H6  H 0 1 N N N N N N 25.083 -1.040 -14.222 -6.713 1.450  -1.910 HBG A1H7G 45 
A1H7G HCB H7  H 0 1 N N N N N N 24.075 0.439  -14.072 -7.789 2.734  -1.307 HCB A1H7G 46 
A1H7G HBD H8  H 0 1 N N N N N N 21.535 1.284  -14.292 -4.965 1.010  0.443  HBD A1H7G 47 
A1H7G HBA H9  H 0 1 N N N N N N 18.613 -1.628 -15.179 -5.922 -3.118 1.049  HBA A1H7G 48 
A1H7G HAY H10 H 0 1 N N N N N N 19.025 2.061  -14.130 -3.096 -0.513 1.636  HAY A1H7G 49 
A1H7G HB8 H11 H 0 1 N N N N N N 17.864 1.006  -15.006 -3.485 -2.231 1.891  HB8 A1H7G 50 
A1H7G HA  H12 H 0 1 N N N N N N 16.997 1.370  -10.307 -1.347 -2.474 -1.976 HA  A1H7G 51 
A1H7G HB2 H13 H 0 1 N N N N N N 19.399 1.208  -9.425  0.601  -3.660 0.055  HB2 A1H7G 52 
A1H7G HB1 H14 H 0 1 N N N N N N 18.209 0.127  -8.625  -0.719 -4.517 -0.778 HB1 A1H7G 53 
A1H7G HB4 H15 H 0 1 N N N N N N 20.287 -1.143 -9.222  1.444  -4.977 -1.882 HB4 A1H7G 54 
A1H7G HB3 H16 H 0 1 N N N N N N 20.097 -0.653 -10.939 0.376  -4.051 -2.964 HB3 A1H7G 55 
A1H7G HB6 H17 H 0 1 N N N N N N 18.107 -2.335 -9.331  2.574  -2.863 -1.211 HB6 A1H7G 56 
A1H7G HB5 H18 H 0 1 N N N N N N 19.289 -2.971 -10.525 2.692  -3.139 -2.966 HB5 A1H7G 57 
A1H7G HB7 H19 H 0 1 N N N N N N 16.945 -2.707 -11.368 2.061  -0.771 -2.376 HB7 A1H7G 58 
A1H7G HAU H20 H 0 1 N N N N N N 18.202 -1.844 -12.317 0.834  -1.592 -3.375 HAU A1H7G 59 
A1H7G HAG H21 H 0 1 N N N N N N 15.265 -2.510 -11.428 1.489  0.911  -2.019 HAG A1H7G 60 
A1H7G HAJ H22 H 0 1 N N N N N N 12.976 -0.548 -11.903 0.501  2.165  0.581  HAJ A1H7G 61 
A1H7G HAL H23 H 0 1 N N N N N N 13.630 -2.647 -9.796  -0.237 2.628  -2.345 HAL A1H7G 62 
A1H7G HAK H24 H 0 1 N N N N N N 13.545 -0.864 -9.598  -1.246 1.793  -1.139 HAK A1H7G 63 
A1H7G HAN H25 H 0 1 N N N N N N 11.108 -0.915 -10.111 -1.942 4.159  -1.398 HAN A1H7G 64 
A1H7G HAM H26 H 0 1 N N N N N N 11.492 -1.971 -8.710  -1.308 3.855  0.237  HAM A1H7G 65 
A1H7G HAP H27 H 0 1 N N N N N N 9.928  -3.102 -10.253 0.262  5.063  -2.086 HAP A1H7G 66 
A1H7G HAO H28 H 0 1 N N N N N N 11.511 -3.950 -10.223 -0.392 5.962  -0.696 HAO A1H7G 67 
A1H7G HAR H29 H 0 1 N N N N N N 10.490 -1.993 -12.326 2.009  5.435  -0.366 HAR A1H7G 68 
A1H7G HAQ H30 H 0 1 N N N N N N 10.781 -3.754 -12.522 1.000  4.600  0.840  HAQ A1H7G 69 
A1H7G HAS H31 H 0 1 N N N N N N 13.071 -3.518 -12.349 2.705  3.069  -0.107 HAS A1H7G 70 
A1H7G HAT H32 H 0 1 N N N N N N 12.507 -2.218 -13.453 2.070  3.373  -1.742 HAT A1H7G 71 
A1H7G HAE H33 H 0 1 N N N N N N 15.862 -3.712 -13.131 3.751  0.497  -2.039 HAE A1H7G 72 
A1H7G HAA H34 H 0 1 N N N N N N 14.439 0.297  -13.813 1.730  0.655  1.713  HAA A1H7G 73 
A1H7G HCI H35 H 0 1 N N N N N N 13.913 1.911  -17.017 2.227  1.363  3.619  HCI A1H7G 74 
A1H7G HBM H36 H 0 1 N N N N N N 13.077 0.880  -15.807 1.903  -0.385 3.522  HBM A1H7G 75 
A1H7G HCH H37 H 0 1 N N N N N N 14.573 1.765  -15.352 2.778  0.282  4.922  HCH A1H7G 76 
A1H7G HCE H38 H 0 1 N N N N N N 17.019 -2.024 -19.040 5.727  -1.999 2.571  HCE A1H7G 77 
A1H7G HBI H39 H 0 1 N N N N N N 17.361 -0.800 -17.770 6.569  -2.069 1.004  HBI A1H7G 78 
A1H7G HCD H40 H 0 1 N N N N N N 17.854 -2.510 -17.525 7.459  -1.602 2.474  HCD A1H7G 79 
A1H7G HCG H41 H 0 1 N N N N N N 17.713 -5.838 -15.448 5.643  1.094  -2.715 HCG A1H7G 80 
A1H7G HBK H42 H 0 1 N N N N N N 18.256 -4.314 -14.667 6.989  -0.056 -2.899 HBK A1H7G 81 
A1H7G HCF H43 H 0 1 N N N N N N 16.902 -5.255 -13.954 5.314  -0.652 -2.819 HCF A1H7G 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 
A1H7G CBI OBH SING N N 1  
A1H7G OBH CAC SING N N 2  
A1H7G OBL CBM SING N N 3  
A1H7G OBL CAB SING N N 4  
A1H7G CBF CBE SING N N 5  
A1H7G CAC CAB DOUB Y N 6  
A1H7G CAC CAD SING Y N 7  
A1H7G OBJ CAD SING N N 8  
A1H7G OBJ CBK SING N N 9  
A1H7G CAB CAA SING Y N 10 
A1H7G NBB CBA DOUB Y N 11 
A1H7G NBB NBC SING Y N 12 
A1H7G CBE NBC SING N N 13 
A1H7G CBE CBG SING N N 14 
A1H7G CAD CAE DOUB Y N 15 
A1H7G CBA CAZ SING Y N 16 
A1H7G NBC CBD SING Y N 17 
A1H7G CAZ CBD DOUB Y N 18 
A1H7G CAZ CAY SING N N 19 
A1H7G CAY OAX SING N N 20 
A1H7G CAA CAF DOUB Y N 21 
A1H7G CAE CAF SING Y N 22 
A1H7G CAF CAG SING N N 23 
A1H7G OAX C   SING N N 24 
A1H7G CAO CAN SING N N 25 
A1H7G CAO CAJ SING N N 26 
A1H7G CAN CAM SING N N 27 
A1H7G CAG CAJ SING N N 28 
A1H7G CAG CAH SING N N 29 
A1H7G C   O   DOUB N N 30 
A1H7G C   CA  SING N N 31 
A1H7G CAJ CAK SING N N 32 
A1H7G CAU N   SING N N 33 
A1H7G CAU CAT SING N N 34 
A1H7G CAH OAP DOUB N N 35 
A1H7G CAH N   SING N N 36 
A1H7G N   CA  SING N N 37 
A1H7G CA  CB  SING N N 38 
A1H7G CAM CAL SING N N 39 
A1H7G CAT CAS SING N N 40 
A1H7G CAK CAL SING N N 41 
A1H7G CAS CB  SING N N 42 
A1H7G CBF HB9 SING N N 43 
A1H7G CBF HCA SING N N 44 
A1H7G CBF HBF SING N N 45 
A1H7G CBE HBE SING N N 46 
A1H7G CBG HCC SING N N 47 
A1H7G CBG HBG SING N N 48 
A1H7G CBG HCB SING N N 49 
A1H7G CBD HBD SING N N 50 
A1H7G CBA HBA SING N N 51 
A1H7G CAY HAY SING N N 52 
A1H7G CAY HB8 SING N N 53 
A1H7G CA  HA  SING N N 54 
A1H7G CB  HB2 SING N N 55 
A1H7G CB  HB1 SING N N 56 
A1H7G CAS HB4 SING N N 57 
A1H7G CAS HB3 SING N N 58 
A1H7G CAT HB6 SING N N 59 
A1H7G CAT HB5 SING N N 60 
A1H7G CAU HB7 SING N N 61 
A1H7G CAU HAU SING N N 62 
A1H7G CAG HAG SING N N 63 
A1H7G CAJ HAJ SING N N 64 
A1H7G CAK HAL SING N N 65 
A1H7G CAK HAK SING N N 66 
A1H7G CAL HAN SING N N 67 
A1H7G CAL HAM SING N N 68 
A1H7G CAM HAP SING N N 69 
A1H7G CAM HAO SING N N 70 
A1H7G CAN HAR SING N N 71 
A1H7G CAN HAQ SING N N 72 
A1H7G CAO HAS SING N N 73 
A1H7G CAO HAT SING N N 74 
A1H7G CAE HAE SING N N 75 
A1H7G CAA HAA SING N N 76 
A1H7G CBM HCI SING N N 77 
A1H7G CBM HBM SING N N 78 
A1H7G CBM HCH SING N N 79 
A1H7G CBI HCE SING N N 80 
A1H7G CBI HBI SING N N 81 
A1H7G CBI HCD SING N N 82 
A1H7G CBK HCG SING N N 83 
A1H7G CBK HBK SING N N 84 
A1H7G CBK HCF 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 
A1H7G InChI            InChI                1.06  "InChI=1S/C30H43N3O6/c1-20(2)33-18-21(17-31-33)19-39-30(35)24-13-9-10-14-32(24)29(34)27(22-11-7-6-8-12-22)23-15-25(36-3)28(38-5)26(16-23)37-4/h15-18,20,22,24,27H,6-14,19H2,1-5H3/t24-,27-/m0/s1" 
A1H7G InChIKey         InChI                1.06  UJDKLVXYTQFNCX-IGKIAQTJSA-N                                                                                                                                                                       
A1H7G SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(c4)C(C)C"                                                                                                                         
A1H7G SMILES           CACTVS               3.385 "COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(c4)C(C)C"                                                                                                                           
A1H7G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)n1cc(cn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4"                                                                                                                      
A1H7G SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)n1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1H7G 
_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-propan-2-ylpyrazol-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 
A1H7G "Create component" 2024-03-28 PDBE 
A1H7G "Initial release"  2024-06-12 RCSB 
# 
