data_A1H68
# 
_chem_comp.id                                    A1H68 
_chem_comp.name                                  "(1-methylpyrazol-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                               "C28 H39 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                        513.626 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H68 
_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        9EUE 
_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 
A1H68 C4  C1  C 0 1 Y N N N N N -6.123  -17.377 -19.976 2.264  -0.519 0.207  C4  A1H68 1  
A1H68 C14 C2  C 0 1 Y N N N N N -10.478 -15.227 -18.578 -5.340 0.617  -0.997 C14 A1H68 2  
A1H68 C5  C3  C 0 1 N N S N N N -5.862  -17.317 -21.467 1.031  -0.844 1.011  C5  A1H68 3  
A1H68 C6  C4  C 0 1 N N N N N N -6.633  -16.153 -22.043 -0.048 0.162  0.703  C6  A1H68 4  
A1H68 C11 C5  C 0 1 N N S N N N -8.671  -15.030 -22.652 -1.306 2.188  1.255  C11 A1H68 5  
A1H68 C7  C6  C 0 1 N N N N N N -8.703  -17.523 -22.118 0.720  1.500  2.604  C7  A1H68 6  
A1H68 C8  C7  C 0 1 N N N N N N -9.937  -17.736 -22.962 1.278  2.920  2.463  C8  A1H68 7  
A1H68 C9  C8  C 0 1 N N N N N N -10.741 -16.475 -23.165 0.114  3.915  2.370  C9  A1H68 8  
A1H68 C10 C9  C 0 1 N N N N N N -9.828  -15.345 -23.608 -0.728 3.601  1.131  C10 A1H68 9  
A1H68 C12 C10 C 0 1 N N N N N N -9.254  -14.355 -21.403 -2.022 1.821  -0.019 C12 A1H68 10 
A1H68 C13 C11 C 0 1 N N N N N N -9.331  -14.361 -18.987 -3.922 1.065  -1.242 C13 A1H68 11 
A1H68 N1  N1  N 0 1 N N N N N N -7.939  -16.263 -22.344 -0.205 1.243  1.492  N1  A1H68 12 
A1H68 N2  N2  N 0 1 Y N N N N N -11.614 -17.036 -17.940 -7.517 0.692  -0.737 N2  A1H68 13 
A1H68 C3  C12 C 0 1 Y N N N N N -6.626  -18.548 -19.415 2.202  -0.499 -1.173 C3  A1H68 14 
A1H68 N3  N3  N 0 1 Y N N N N N -12.448 -15.989 -18.126 -7.086 -0.634 -0.605 N3  A1H68 15 
A1H68 C1  C13 C 0 1 N N N N N N -7.815  -20.811 -18.121 2.007  -0.478 -3.870 C1  A1H68 16 
A1H68 O1  O1  O 0 1 N N N N N N -7.371  -19.698 -17.376 3.272  -0.182 -3.275 O1  A1H68 17 
A1H68 C2  C14 C 0 1 Y N N N N N -6.876  -18.618 -18.050 3.334  -0.201 -1.916 C2  A1H68 18 
A1H68 O2  O2  O 0 1 N N N N N N -6.073  -15.071 -22.100 -0.775 -0.002 -0.254 O2  A1H68 19 
A1H68 O3  O3  O 0 1 N N N N N N -10.087 -13.500 -21.452 -1.449 1.905  -1.079 O3  A1H68 20 
A1H68 O4  O4  O 0 1 N N N N N N -8.802  -14.871 -20.249 -3.296 1.401  0.024  O4  A1H68 21 
A1H68 C15 C15 C 0 1 Y N N N N N -10.404 -16.583 -18.237 -6.471 1.441  -0.972 C15 A1H68 22 
A1H68 C16 C16 C 0 1 N N N N N N -13.890 -16.138 -17.901 -7.938 -1.796 -0.337 C16 A1H68 23 
A1H68 C17 C17 C 0 1 Y N N N N N -11.800 -14.912 -18.553 -5.746 -0.653 -0.769 C17 A1H68 24 
A1H68 C18 C18 C 0 1 N N N N N N -4.356  -17.164 -21.746 0.540  -2.247 0.646  C18 A1H68 25 
A1H68 C19 C19 C 0 1 N N N N N N -3.521  -18.235 -21.057 1.590  -3.279 1.065  C19 A1H68 26 
A1H68 C20 C20 C 0 1 N N N N N N -2.041  -18.213 -21.491 1.099  -4.681 0.701  C20 A1H68 27 
A1H68 C21 C21 C 0 1 N N N N N N -1.933  -18.346 -23.000 -0.216 -4.966 1.429  C21 A1H68 28 
A1H68 C22 C22 C 0 1 N N N N N N -2.666  -17.191 -23.589 -1.265 -3.934 1.011  C22 A1H68 29 
A1H68 C23 C23 C 0 1 N N N N N N -4.117  -17.219 -23.266 -0.774 -2.532 1.375  C23 A1H68 30 
A1H68 C24 C24 C 0 1 Y N N N N N -5.827  -16.281 -19.171 3.453  -0.236 0.853  C24 A1H68 31 
A1H68 C25 C25 C 0 1 Y N N N N N -6.069  -16.370 -17.796 4.590  0.063  0.118  C25 A1H68 32 
A1H68 O5  O5  O 0 1 N N N N N N -5.827  -15.367 -16.915 5.759  0.341  0.754  O5  A1H68 33 
A1H68 C26 C26 C 0 1 N N N N N N -5.040  -14.264 -17.329 5.745  0.306  2.182  C26 A1H68 34 
A1H68 C27 C27 C 0 1 Y N N N N N -6.586  -17.534 -17.229 4.533  0.078  -1.271 C27 A1H68 35 
A1H68 O6  O6  O 0 1 N N N N N N -6.779  -17.667 -15.868 5.646  0.371  -1.997 O6  A1H68 36 
A1H68 C28 C28 C 0 1 N N N N N N -8.024  -17.211 -15.328 5.873  1.746  -2.312 C28 A1H68 37 
A1H68 H5  H1  H 0 1 N N N N N N -6.215  -18.249 -21.932 1.270  -0.807 2.073  H5  A1H68 38 
A1H68 H14 H2  H 0 1 N N N N N N -7.994  -14.319 -23.148 -2.005 2.151  2.091  H14 A1H68 39 
A1H68 H7  H3  H 0 1 N N N N N N -8.020  -18.364 -22.310 1.538  0.781  2.571  H7  A1H68 40 
A1H68 H6  H4  H 0 1 N N N N N N -9.015  -17.537 -21.063 0.190  1.408  3.552  H6  A1H68 41 
A1H68 H8  H5  H 0 1 N N N N N N -9.626  -18.115 -23.947 1.891  3.158  3.332  H8  A1H68 42 
A1H68 H9  H6  H 0 1 N N N N N N -10.575 -18.482 -22.466 1.885  2.984  1.560  H9  A1H68 43 
A1H68 H10 H7  H 0 1 N N N N N N -11.505 -16.650 -23.937 -0.507 3.832  3.262  H10 A1H68 44 
A1H68 H11 H8  H 0 1 N N N N N N -11.231 -16.199 -22.220 0.508  4.928  2.295  H11 A1H68 45 
A1H68 H12 H9  H 0 1 N N N N N N -9.399  -15.616 -24.584 -0.102 3.662  0.241  H12 A1H68 46 
A1H68 H13 H10 H 0 1 N N N N N N -10.438 -14.436 -23.715 -1.543 4.322  1.053  H13 A1H68 47 
A1H68 H15 H11 H 0 1 N N N N N N -8.548  -14.391 -18.215 -3.365 0.260  -1.720 H15 A1H68 48 
A1H68 H16 H12 H 0 1 N N N N N N -9.675  -13.325 -19.119 -3.925 1.941  -1.890 H16 A1H68 49 
A1H68 H4  H13 H 0 1 N N N N N N -6.822  -19.405 -20.043 1.270  -0.716 -1.674 H4  A1H68 50 
A1H68 H3  H14 H 0 1 N N N N N N -8.181  -21.589 -17.435 2.096  -0.428 -4.956 H3  A1H68 51 
A1H68 H1  H15 H 0 1 N N N N N N -8.630  -20.501 -18.792 1.693  -1.480 -3.577 H1  A1H68 52 
A1H68 H2  H16 H 0 1 N N N N N N -6.981  -21.210 -18.717 1.267  0.248  -3.533 H2  A1H68 53 
A1H68 H17 H17 H 0 1 N N N N N N -9.498  -17.171 -18.219 -6.478 2.511  -1.120 H17 A1H68 54 
A1H68 H20 H18 H 0 1 N N N N N N -14.108 -17.169 -17.586 -8.274 -2.224 -1.281 H20 A1H68 55 
A1H68 H18 H19 H 0 1 N N N N N N -14.213 -15.439 -17.116 -7.370 -2.542 0.219  H18 A1H68 56 
A1H68 H19 H20 H 0 1 N N N N N N -14.431 -15.918 -18.833 -8.802 -1.485 0.249  H19 A1H68 57 
A1H68 H21 H21 H 0 1 N N N N N N -12.240 -13.965 -18.828 -5.112 -1.526 -0.726 H21 A1H68 58 
A1H68 H22 H22 H 0 1 N N N N N N -4.034  -16.178 -21.380 0.380  -2.307 -0.430 H22 A1H68 59 
A1H68 H24 H23 H 0 1 N N N N N N -3.571  -18.074 -19.970 2.526  -3.076 0.545  H24 A1H68 60 
A1H68 H23 H24 H 0 1 N N N N N N -3.944  -19.221 -21.301 1.750  -3.218 2.141  H23 A1H68 61 
A1H68 H25 H25 H 0 1 N N N N N N -1.585  -17.263 -21.177 0.938  -4.742 -0.376 H25 A1H68 62 
A1H68 H26 H26 H 0 1 N N N N N N -1.510  -19.050 -21.014 1.846  -5.417 0.998  H26 A1H68 63 
A1H68 H27 H27 H 0 1 N N N N N N -0.877  -18.321 -23.307 -0.566 -5.966 1.170  H27 A1H68 64 
A1H68 H28 H28 H 0 1 N N N N N N -2.388  -19.291 -23.330 -0.056 -4.906 2.506  H28 A1H68 65 
A1H68 H29 H29 H 0 1 N N N N N N -2.234  -16.260 -23.195 -1.426 -3.995 -0.065 H29 A1H68 66 
A1H68 H30 H30 H 0 1 N N N N N N -2.546  -17.217 -24.682 -2.202 -4.138 1.530  H30 A1H68 67 
A1H68 H32 H31 H 0 1 N N N N N N -4.605  -16.353 -23.736 -0.614 -2.471 2.452  H32 A1H68 68 
A1H68 H31 H32 H 0 1 N N N N N N -4.554  -18.147 -23.664 -1.522 -1.796 1.077  H31 A1H68 69 
A1H68 H33 H33 H 0 1 N N N N N N -5.418  -15.378 -19.600 3.497  -0.248 1.932  H33 A1H68 70 
A1H68 H36 H34 H 0 1 N N N N N N -4.944  -13.549 -16.498 5.027  1.037  2.556  H36 A1H68 71 
A1H68 H34 H35 H 0 1 N N N N N N -4.041  -14.617 -17.626 5.458  -0.690 2.519  H34 A1H68 72 
A1H68 H35 H36 H 0 1 N N N N N N -5.523  -13.769 -18.184 6.738  0.546  2.562  H35 A1H68 73 
A1H68 H39 H37 H 0 1 N N N N N N -8.036  -17.379 -14.241 6.791  1.840  -2.891 H39 A1H68 74 
A1H68 H37 H38 H 0 1 N N N N N N -8.142  -16.137 -15.534 5.035  2.128  -2.895 H37 A1H68 75 
A1H68 H38 H39 H 0 1 N N N N N N -8.851  -17.767 -15.794 5.965  2.320  -1.389 H38 A1H68 76 
# 
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 
A1H68 C1  O1  SING N N 1  
A1H68 O1  C2  SING N N 2  
A1H68 C2  C3  DOUB Y N 3  
A1H68 C3  C4  SING Y N 4  
A1H68 C4  C5  SING N N 5  
A1H68 C5  C6  SING N N 6  
A1H68 C6  O2  DOUB N N 7  
A1H68 C6  N1  SING N N 8  
A1H68 N1  C7  SING N N 9  
A1H68 C7  C8  SING N N 10 
A1H68 C8  C9  SING N N 11 
A1H68 C9  C10 SING N N 12 
A1H68 C10 C11 SING N N 13 
A1H68 C11 C12 SING N N 14 
A1H68 C12 O3  DOUB N N 15 
A1H68 C12 O4  SING N N 16 
A1H68 O4  C13 SING N N 17 
A1H68 C13 C14 SING N N 18 
A1H68 C14 C15 SING Y N 19 
A1H68 C15 N2  DOUB Y N 20 
A1H68 N2  N3  SING Y N 21 
A1H68 N3  C16 SING N N 22 
A1H68 N3  C17 SING Y N 23 
A1H68 C5  C18 SING N N 24 
A1H68 C18 C19 SING N N 25 
A1H68 C19 C20 SING N N 26 
A1H68 C20 C21 SING N N 27 
A1H68 C21 C22 SING N N 28 
A1H68 C22 C23 SING N N 29 
A1H68 C4  C24 DOUB Y N 30 
A1H68 C24 C25 SING Y N 31 
A1H68 C25 O5  SING N N 32 
A1H68 O5  C26 SING N N 33 
A1H68 C25 C27 DOUB Y N 34 
A1H68 C27 O6  SING N N 35 
A1H68 O6  C28 SING N N 36 
A1H68 C2  C27 SING Y N 37 
A1H68 N1  C11 SING N N 38 
A1H68 C14 C17 DOUB Y N 39 
A1H68 C18 C23 SING N N 40 
A1H68 C5  H5  SING N N 41 
A1H68 C11 H14 SING N N 42 
A1H68 C7  H7  SING N N 43 
A1H68 C7  H6  SING N N 44 
A1H68 C8  H8  SING N N 45 
A1H68 C8  H9  SING N N 46 
A1H68 C9  H10 SING N N 47 
A1H68 C9  H11 SING N N 48 
A1H68 C10 H12 SING N N 49 
A1H68 C10 H13 SING N N 50 
A1H68 C13 H15 SING N N 51 
A1H68 C13 H16 SING N N 52 
A1H68 C3  H4  SING N N 53 
A1H68 C1  H3  SING N N 54 
A1H68 C1  H1  SING N N 55 
A1H68 C1  H2  SING N N 56 
A1H68 C15 H17 SING N N 57 
A1H68 C16 H20 SING N N 58 
A1H68 C16 H18 SING N N 59 
A1H68 C16 H19 SING N N 60 
A1H68 C17 H21 SING N N 61 
A1H68 C18 H22 SING N N 62 
A1H68 C19 H24 SING N N 63 
A1H68 C19 H23 SING N N 64 
A1H68 C20 H25 SING N N 65 
A1H68 C20 H26 SING N N 66 
A1H68 C21 H27 SING N N 67 
A1H68 C21 H28 SING N N 68 
A1H68 C22 H29 SING N N 69 
A1H68 C22 H30 SING N N 70 
A1H68 C23 H32 SING N N 71 
A1H68 C23 H31 SING N N 72 
A1H68 C24 H33 SING N N 73 
A1H68 C26 H36 SING N N 74 
A1H68 C26 H34 SING N N 75 
A1H68 C26 H35 SING N N 76 
A1H68 C28 H39 SING N N 77 
A1H68 C28 H37 SING N N 78 
A1H68 C28 H38 SING N N 79 
# 
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 
A1H68 InChI            InChI                1.06  "InChI=1S/C28H39N3O6/c1-30-17-19(16-29-30)18-37-28(33)22-12-8-9-13-31(22)27(32)25(20-10-6-5-7-11-20)21-14-23(34-2)26(36-4)24(15-21)35-3/h14-17,20,22,25H,5-13,18H2,1-4H3/t22-,25-/m0/s1" 
A1H68 InChIKey         InChI                1.06  AJBBOEPXPCJPNB-DHLKQENFSA-N                                                                                                                                                              
A1H68 SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(C)c4"                                                                                                                    
A1H68 SMILES           CACTVS               3.385 "COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(C)c4"                                                                                                                      
A1H68 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4"                                                                                                                 
A1H68 SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4"                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1H68 
_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-methylpyrazol-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 
A1H68 "Create component" 2024-03-28 PDBE 
A1H68 "Initial release"  2024-06-12 RCSB 
# 
