data_A1H8Y
# 
_chem_comp.id                                    A1H8Y 
_chem_comp.name                                  "1-(2,3-dimethoxy-9-methyl-5,6,8,9,10,11-hexahydro-7H-5,9:7,11-dimethanobenzo[9]annulen-7-yl)-3-(1-(tetrahydro-2H-pyran-4-carbonyl)piperidin-4-yl)urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H43 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-20 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        525.680 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H8Y 
_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        9F1A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1H8Y C1  C1  C 0 1 N N N N N N -26.439 -19.488 40.936 4.455  -1.503 -2.139 C1  A1H8Y 1  
A1H8Y C2  C2  C 0 1 N N N N N N -24.095 -18.569 38.497 2.679  -1.606 0.959  C2  A1H8Y 2  
A1H8Y C3  C3  C 0 1 N N S N N N -26.654 -19.999 39.463 3.490  -0.400 -1.742 C3  A1H8Y 3  
A1H8Y O4  O1  O 0 1 N N N N N N -26.110 -24.769 38.336 5.334  3.987  -0.651 O4  A1H8Y 4  
A1H8Y O5  O2  O 0 1 N N N N N N -23.279 -24.488 38.293 5.953  3.138  1.896  O5  A1H8Y 5  
A1H8Y C7  C4  C 0 1 Y N N N N N -25.546 -23.510 38.612 5.047  2.714  -0.268 C7  A1H8Y 6  
A1H8Y C8  C5  C 0 1 Y N N N N N -24.084 -23.361 38.579 5.359  2.285  1.019  C8  A1H8Y 7  
A1H8Y C9  C6  C 0 1 Y N N N N N -23.561 -22.185 38.828 5.064  0.988  1.402  C9  A1H8Y 8  
A1H8Y C10 C7  C 0 1 Y N N N N N -24.446 -20.954 39.143 4.462  0.116  0.518  C10 A1H8Y 9  
A1H8Y C11 C8  C 0 1 Y N N N N N -25.706 -21.080 39.166 4.147  0.548  -0.775 C11 A1H8Y 10 
A1H8Y C12 C9  C 0 1 Y N N N N N -26.304 -22.470 38.877 4.442  1.841  -1.156 C12 A1H8Y 11 
A1H8Y C13 C10 C 0 1 N N N N N N -25.380 -17.362 40.187 2.992  -3.164 -0.976 C13 A1H8Y 12 
A1H8Y C14 C11 C 0 1 N N N N N N -23.872 -19.284 40.895 5.023  -2.278 0.184  C14 A1H8Y 13 
A1H8Y C15 C12 C 0 1 N N R N N N -23.712 -19.715 39.401 4.143  -1.293 0.935  C15 A1H8Y 14 
A1H8Y C16 C13 C 0 1 N N N N N N -26.229 -15.511 37.872 -0.189 -1.732 0.263  C16 A1H8Y 15 
A1H8Y C19 C14 C 0 1 N N N N N N -28.974 -12.844 35.126 -4.657 -1.221 2.186  C19 A1H8Y 16 
A1H8Y C20 C15 C 0 1 N N N N N N -26.691 -11.998 34.543 -4.148 0.471  0.377  C20 A1H8Y 17 
A1H8Y C21 C16 C 0 1 N N N N N N -26.336 -12.059 36.028 -3.084 -0.476 -0.189 C21 A1H8Y 18 
A1H8Y C22 C17 C 0 1 N N N N N N -29.968 -11.548 32.382 -6.911 0.618  -0.314 C22 A1H8Y 19 
A1H8Y C24 C18 C 0 1 N N N N N N -31.026 -11.029 33.353 -7.041 2.080  0.127  C24 A1H8Y 20 
A1H8Y C27 C19 C 0 1 N N N N N N -28.550 -11.540 32.967 -6.448 -0.220 0.850  C27 A1H8Y 21 
A1H8Y C30 C20 C 0 1 N N N N N N -25.288 -18.007 42.569 5.260  -3.807 -1.736 C30 A1H8Y 22 
A1H8Y C17 C21 C 0 1 N N N N N N -26.962 -13.223 36.809 -2.488 -1.306 0.950  C17 A1H8Y 23 
A1H8Y C18 C22 C 0 1 N N N N N N -28.246 -13.736 36.134 -3.588 -2.149 1.600  C18 A1H8Y 24 
A1H8Y C23 C23 C 0 1 N N N N N N -30.333 -12.966 31.935 -8.277 0.118  -0.794 C23 A1H8Y 25 
A1H8Y C25 C24 C 0 1 N N N N N N -32.430 -11.155 32.762 -7.587 2.909  -1.039 C25 A1H8Y 26 
A1H8Y C26 C25 C 0 1 N N N N N N -31.843 -13.171 31.948 -8.775 1.023  -1.923 C26 A1H8Y 27 
A1H8Y C28 C26 C 0 1 N N N N N N -26.155 -25.062 36.962 4.985  4.356  -1.987 C28 A1H8Y 28 
A1H8Y C29 C27 C 0 1 N N N N N N -23.013 -24.740 36.935 6.244  2.628  3.199  C29 A1H8Y 29 
A1H8Y C4  C28 C 0 1 N N N N N N -26.597 -18.777 38.375 2.122  -0.843 -1.326 C4  A1H8Y 30 
A1H8Y C5  C29 C 0 1 N N N N N N -25.267 -18.520 41.126 4.422  -2.665 -1.158 C5  A1H8Y 31 
A1H8Y C6  C30 C 0 1 N N N N N N -25.312 -17.783 38.759 2.136  -2.047 -0.394 C6  A1H8Y 32 
A1H8Y N1  N1  N 0 1 N N N N N N -25.275 -16.615 37.861 0.768  -2.544 -0.227 N1  A1H8Y 33 
A1H8Y N2  N2  N 0 1 N N N N N N -26.058 -14.392 36.926 -1.447 -2.189 0.417  N2  A1H8Y 34 
A1H8Y N3  N3  N 0 1 N N N N N N -28.103 -12.115 34.228 -5.133 -0.319 1.127  N3  A1H8Y 35 
A1H8Y O1  O3  O 0 1 N N N N N N -27.113 -15.528 38.646 0.082  -0.586 0.566  O1  A1H8Y 36 
A1H8Y O2  O4  O 0 1 N N N N N N -27.746 -11.001 32.305 -7.259 -0.804 1.537  O2  A1H8Y 37 
A1H8Y O3  O5  O 0 1 N N N N N N -32.439 -11.969 31.631 -8.843 2.372  -1.456 O3  A1H8Y 38 
A1H8Y H4  H1  H 0 1 N N N N N N -27.358 -18.976 41.256 4.188  -1.868 -3.131 H4  A1H8Y 39 
A1H8Y H3  H2  H 0 1 N N N N N N -26.264 -20.364 41.578 5.466  -1.096 -2.172 H3  A1H8Y 40 
A1H8Y H5  H3  H 0 1 N N N N N N -24.203 -18.988 37.486 2.503  -2.402 1.682  H5  A1H8Y 41 
A1H8Y H6  H4  H 0 1 N N N N N N -23.253 -17.861 38.513 2.137  -0.717 1.281  H6  A1H8Y 42 
A1H8Y H7  H5  H 0 1 N N N N N N -27.673 -20.411 39.412 3.343  0.193  -2.645 H7  A1H8Y 43 
A1H8Y H10 H6  H 0 1 N N N N N N -22.487 -22.072 38.813 5.306  0.655  2.401  H10 A1H8Y 44 
A1H8Y H11 H7  H 0 1 N N N N N N -27.377 -22.593 38.893 4.200  2.174  -2.155 H11 A1H8Y 45 
A1H8Y H13 H8  H 0 1 N N N N N N -26.342 -16.858 40.362 2.587  -3.467 -1.941 H13 A1H8Y 46 
A1H8Y H12 H9  H 0 1 N N N N N N -24.556 -16.661 40.389 2.988  -4.016 -0.296 H12 A1H8Y 47 
A1H8Y H15 H10 H 0 1 N N N N N N -23.044 -18.612 41.167 6.000  -1.826 0.019  H15 A1H8Y 48 
A1H8Y H14 H11 H 0 1 N N N N N N -23.842 -20.179 41.533 5.145  -3.177 0.789  H14 A1H8Y 49 
A1H8Y H16 H12 H 0 1 N N N N N N -22.642 -19.916 39.242 4.473  -1.367 1.971  H16 A1H8Y 50 
A1H8Y H20 H13 H 0 1 N N N N N N -29.636 -13.480 34.521 -5.490 -1.815 2.562  H20 A1H8Y 51 
A1H8Y H21 H14 H 0 1 N N N N N N -29.577 -12.115 35.686 -4.230 -0.635 3.000  H21 A1H8Y 52 
A1H8Y H23 H15 H 0 1 N N N N N N -26.336 -11.034 34.150 -3.676 1.194  1.042  H23 A1H8Y 53 
A1H8Y H22 H16 H 0 1 N N N N N N -26.162 -12.818 34.035 -4.644 0.993  -0.441 H22 A1H8Y 54 
A1H8Y H25 H17 H 0 1 N N N N N N -26.668 -11.120 36.495 -3.542 -1.140 -0.923 H25 A1H8Y 55 
A1H8Y H24 H18 H 0 1 N N N N N N -25.242 -12.144 36.112 -2.296 0.106  -0.667 H24 A1H8Y 56 
A1H8Y H26 H19 H 0 1 N N N N N N -29.973 -10.899 31.494 -6.190 0.545  -1.127 H26 A1H8Y 57 
A1H8Y H29 H20 H 0 1 N N N N N N -30.975 -11.613 34.284 -7.725 2.146  0.973  H29 A1H8Y 58 
A1H8Y H30 H21 H 0 1 N N N N N N -30.823 -9.970  33.572 -6.062 2.461  0.418  H30 A1H8Y 59 
A1H8Y H43 H22 H 0 1 N N N N N N -24.452 -17.309 42.723 6.286  -3.469 -1.879 H43 A1H8Y 60 
A1H8Y H41 H23 H 0 1 N N N N N N -26.239 -17.487 42.759 5.249  -4.651 -1.046 H41 A1H8Y 61 
A1H8Y H42 H24 H 0 1 N N N N N N -25.189 -18.856 43.261 4.842  -4.116 -2.694 H42 A1H8Y 62 
A1H8Y H17 H25 H 0 1 N N N N N N -27.220 -12.866 37.817 -2.053 -0.641 1.695  H17 A1H8Y 63 
A1H8Y H18 H26 H 0 1 N N N N N N -27.982 -14.665 35.607 -3.159 -2.757 2.395  H18 A1H8Y 64 
A1H8Y H19 H27 H 0 1 N N N N N N -28.962 -13.961 36.938 -4.041 -2.797 0.849  H19 A1H8Y 65 
A1H8Y H28 H28 H 0 1 N N N N N N -29.957 -13.130 30.914 -8.183 -0.904 -1.161 H28 A1H8Y 66 
A1H8Y H27 H29 H 0 1 N N N N N N -29.866 -13.690 32.619 -8.986 0.145  0.034  H27 A1H8Y 67 
A1H8Y H32 H30 H 0 1 N N N N N N -33.099 -11.589 33.520 -7.721 3.942  -0.718 H32 A1H8Y 68 
A1H8Y H31 H31 H 0 1 N N N N N N -32.792 -10.154 32.484 -6.883 2.875  -1.870 H31 A1H8Y 69 
A1H8Y H34 H32 H 0 1 N N N N N N -32.123 -13.933 31.206 -8.087 0.965  -2.766 H34 A1H8Y 70 
A1H8Y H33 H33 H 0 1 N N N N N N -32.167 -13.496 32.948 -9.766 0.698  -2.240 H33 A1H8Y 71 
A1H8Y H37 H34 H 0 1 N N N N N N -26.604 -26.055 36.813 5.269  5.394  -2.162 H37 A1H8Y 72 
A1H8Y H35 H35 H 0 1 N N N N N N -26.762 -24.304 36.445 5.512  3.712  -2.691 H35 A1H8Y 73 
A1H8Y H36 H36 H 0 1 N N N N N N -25.134 -25.056 36.552 3.910  4.244  -2.125 H36 A1H8Y 74 
A1H8Y H40 H37 H 0 1 N N N N N N -22.382 -25.636 36.845 5.319  2.310  3.680  H40 A1H8Y 75 
A1H8Y H39 H38 H 0 1 N N N N N N -23.960 -24.903 36.400 6.920  1.778  3.114  H39 A1H8Y 76 
A1H8Y H38 H39 H 0 1 N N N N N N -22.489 -23.877 36.498 6.715  3.408  3.798  H38 A1H8Y 77 
A1H8Y H8  H40 H 0 1 N N N N N N -26.459 -19.187 37.364 1.624  -0.015 -0.821 H8  A1H8Y 78 
A1H8Y H9  H41 H 0 1 N N N N N N -27.534 -18.203 38.413 1.551  -1.099 -2.219 H9  A1H8Y 79 
A1H8Y H1  H42 H 0 1 N N N N N N -24.535 -16.576 37.189 0.551  -3.458 -0.468 H1  A1H8Y 80 
A1H8Y H2  H43 H 0 1 N N N N N N -25.268 -14.425 36.314 -1.664 -3.103 0.176  H2  A1H8Y 81 
# 
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 
A1H8Y C1  C3  SING N N 1  
A1H8Y C1  C5  SING N N 2  
A1H8Y C2  C6  SING N N 3  
A1H8Y C2  C15 SING N N 4  
A1H8Y C3  C4  SING N N 5  
A1H8Y C3  C11 SING N N 6  
A1H8Y C4  C6  SING N N 7  
A1H8Y C5  C13 SING N N 8  
A1H8Y C5  C14 SING N N 9  
A1H8Y C5  C30 SING N N 10 
A1H8Y C6  C13 SING N N 11 
A1H8Y C6  N1  SING N N 12 
A1H8Y C7  C8  DOUB Y N 13 
A1H8Y C7  C12 SING Y N 14 
A1H8Y C7  O4  SING N N 15 
A1H8Y C8  C9  SING Y N 16 
A1H8Y C8  O5  SING N N 17 
A1H8Y C9  C10 DOUB Y N 18 
A1H8Y C10 C11 SING Y N 19 
A1H8Y C10 C15 SING N N 20 
A1H8Y C11 C12 DOUB Y N 21 
A1H8Y C14 C15 SING N N 22 
A1H8Y N1  C16 SING N N 23 
A1H8Y C16 N2  SING N N 24 
A1H8Y C16 O1  DOUB N N 25 
A1H8Y N2  C17 SING N N 26 
A1H8Y C17 C18 SING N N 27 
A1H8Y C17 C21 SING N N 28 
A1H8Y C18 C19 SING N N 29 
A1H8Y C19 N3  SING N N 30 
A1H8Y C20 C21 SING N N 31 
A1H8Y C20 N3  SING N N 32 
A1H8Y C22 C23 SING N N 33 
A1H8Y C22 C24 SING N N 34 
A1H8Y C22 C27 SING N N 35 
A1H8Y C23 C26 SING N N 36 
A1H8Y C24 C25 SING N N 37 
A1H8Y C25 O3  SING N N 38 
A1H8Y C26 O3  SING N N 39 
A1H8Y N3  C27 SING N N 40 
A1H8Y C27 O2  DOUB N N 41 
A1H8Y O4  C28 SING N N 42 
A1H8Y O5  C29 SING N N 43 
A1H8Y C1  H4  SING N N 44 
A1H8Y C1  H3  SING N N 45 
A1H8Y C2  H5  SING N N 46 
A1H8Y C2  H6  SING N N 47 
A1H8Y C3  H7  SING N N 48 
A1H8Y C9  H10 SING N N 49 
A1H8Y C12 H11 SING N N 50 
A1H8Y C13 H13 SING N N 51 
A1H8Y C13 H12 SING N N 52 
A1H8Y C14 H15 SING N N 53 
A1H8Y C14 H14 SING N N 54 
A1H8Y C15 H16 SING N N 55 
A1H8Y C19 H20 SING N N 56 
A1H8Y C19 H21 SING N N 57 
A1H8Y C20 H23 SING N N 58 
A1H8Y C20 H22 SING N N 59 
A1H8Y C21 H25 SING N N 60 
A1H8Y C21 H24 SING N N 61 
A1H8Y C22 H26 SING N N 62 
A1H8Y C24 H29 SING N N 63 
A1H8Y C24 H30 SING N N 64 
A1H8Y C30 H43 SING N N 65 
A1H8Y C30 H41 SING N N 66 
A1H8Y C30 H42 SING N N 67 
A1H8Y C17 H17 SING N N 68 
A1H8Y C18 H18 SING N N 69 
A1H8Y C18 H19 SING N N 70 
A1H8Y C23 H28 SING N N 71 
A1H8Y C23 H27 SING N N 72 
A1H8Y C25 H32 SING N N 73 
A1H8Y C25 H31 SING N N 74 
A1H8Y C26 H34 SING N N 75 
A1H8Y C26 H33 SING N N 76 
A1H8Y C28 H37 SING N N 77 
A1H8Y C28 H35 SING N N 78 
A1H8Y C28 H36 SING N N 79 
A1H8Y C29 H40 SING N N 80 
A1H8Y C29 H39 SING N N 81 
A1H8Y C29 H38 SING N N 82 
A1H8Y C4  H8  SING N N 83 
A1H8Y C4  H9  SING N N 84 
A1H8Y N1  H1  SING N N 85 
A1H8Y N2  H2  SING N N 86 
# 
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 
A1H8Y InChI            InChI                1.06  "InChI=1S/C30H43N3O5/c1-29-14-20-16-30(18-29,17-21(15-29)24-13-26(37-3)25(36-2)12-23(20)24)32-28(35)31-22-4-8-33(9-5-22)27(34)19-6-10-38-11-7-19/h12-13,19-22H,4-11,14-18H2,1-3H3,(H2,31,32,35)/t20-,21+,29-,30-" 
A1H8Y InChIKey         InChI                1.06  VLPVTKWHYLFBTG-AMIQKGEKSA-N                                                                                                                                                                                       
A1H8Y SMILES_CANONICAL CACTVS               3.385 "COc1cc2[C@H]3CC4(C)C[C@H](CC(C3)(C4)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6)c2cc1OC"                                                                                                                                      
A1H8Y SMILES           CACTVS               3.385 "COc1cc2[CH]3CC4(C)C[CH](CC(C3)(C4)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6)c2cc1OC"                                                                                                                                        
A1H8Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC12C[C@@H]3CC(C1)(C[C@H](C2)c4c3cc(c(c4)OC)OC)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6"                                                                                                                                   
A1H8Y SMILES           "OpenEye OEToolkits" 2.0.7 "CC12CC3CC(C1)(CC(C2)c4c3cc(c(c4)OC)OC)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6"                                                                                                                                            
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H8Y "Create component" 2024-04-20 PDBE 
A1H8Y "Initial release"  2025-04-30 RCSB 
# 
