data_A1H8G
# 
_chem_comp.id                                    A1H8G 
_chem_comp.name                                  "ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H36 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-16 
_chem_comp.pdbx_modified_date                    2024-05-31 
_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                        532.631 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H8G 
_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        9EZJ 
_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 
A1H8G N1  N1  N 0 1 N N N N N N 18.743 59.812 -37.887 0.909  -1.292 0.198  N1  A1H8G 1  
A1H8G C7  C1  C 0 1 N N N N N N 19.287 62.139 -37.024 -0.022 -2.542 -1.678 C7  A1H8G 2  
A1H8G C8  C2  C 0 1 N N R N N N 18.709 61.261 -38.160 -0.213 -2.136 -0.219 C8  A1H8G 3  
A1H8G N2  N2  N 0 1 N N N N N N 17.548 57.917 -37.205 2.285  0.560  -0.161 N2  A1H8G 4  
A1H8G C9  C3  C 0 1 N N S N N N 19.766 59.005 -38.593 1.725  -1.677 1.352  C9  A1H8G 5  
A1H8G O1  O1  O 0 1 N N N N N N 17.244 59.905 -36.195 0.468  0.199  -1.388 O1  A1H8G 6  
A1H8G C1  C4  C 0 1 N N N N N N 11.122 61.629 -37.696 -7.197 1.571  0.196  C1  A1H8G 7  
A1H8G C5  C5  C 0 1 N N N N N N 17.188 63.491 -36.791 -2.406 -2.134 -2.216 C5  A1H8G 8  
A1H8G C6  C6  C 0 1 N N N N N N 18.689 63.543 -37.018 -1.320 -3.203 -2.160 C6  A1H8G 9  
A1H8G N3  N3  N 0 1 N N N N N N 16.755 60.908 -39.439 -1.615 -0.665 1.064  N3  A1H8G 10 
A1H8G C4  C7  C 0 1 N N N N N N 15.178 62.782 -37.991 -3.641 -0.712 -0.728 C4  A1H8G 11 
A1H8G O4  O2  O 0 1 N N N N N N 12.444 61.959 -40.033 -5.091 1.457  1.763  O4  A1H8G 12 
A1H8G C3  C8  C 0 1 N N N N N N 14.576 61.884 -38.961 -3.777 0.050  0.458  C3  A1H8G 13 
A1H8G O3  O3  O 0 1 N N N N N N 14.860 60.271 -40.600 -2.763 0.759  2.504  O3  A1H8G 14 
A1H8G C2  C9  C 0 1 N N N N N N 13.096 61.816 -39.027 -4.998 0.811  0.737  C2  A1H8G 15 
A1H8G O   O4  O 0 1 N N N N N N 12.569 61.548 -37.827 -6.018 0.794  -0.145 O   A1H8G 16 
A1H8G C   C10 C 0 1 N N N N N N 10.836 62.429 -36.473 -8.239 1.431  -0.915 C   A1H8G 17 
A1H8G C28 C11 C 0 1 N N N N N N 15.423 61.029 -39.645 -2.700 0.048  1.358  C28 A1H8G 18 
A1H8G C29 C12 C 0 1 N N N N N N 15.592 59.098 -41.024 -1.624 0.703  3.365  C29 A1H8G 19 
A1H8G C27 C13 C 0 1 N N N N N N 17.297 61.636 -38.516 -1.503 -1.370 -0.044 C27 A1H8G 20 
A1H8G N   N4  N 0 1 N N N N N N 16.556 62.608 -37.794 -2.490 -1.397 -0.952 N   A1H8G 21 
A1H8G O2  O5  O 0 1 N N N N N N 14.570 63.660 -37.384 -4.549 -0.752 -1.540 O2  A1H8G 22 
A1H8G C11 C14 C 0 1 Y N N N N N 21.149 59.594 -38.362 3.124  -2.001 0.893  C11 A1H8G 23 
A1H8G C16 C15 C 0 1 Y N N N N N 21.709 59.564 -37.091 3.325  -2.617 -0.328 C16 A1H8G 24 
A1H8G C15 C16 C 0 1 Y N N N N N 22.919 60.185 -36.838 4.608  -2.914 -0.749 C15 A1H8G 25 
A1H8G C14 C17 C 0 1 Y N N N N N 23.592 60.830 -37.851 5.689  -2.595 0.051  C14 A1H8G 26 
A1H8G C13 C18 C 0 1 Y N N N N N 23.056 60.853 -39.121 5.488  -1.979 1.272  C13 A1H8G 27 
A1H8G C12 C19 C 0 1 Y N N N N N 21.844 60.236 -39.377 4.206  -1.676 1.690  C12 A1H8G 28 
A1H8G C10 C20 C 0 1 N N N N N N 19.383 58.806 -40.055 1.112  -2.907 2.024  C10 A1H8G 29 
A1H8G C17 C21 C 0 1 N N N N N N 17.806 59.241 -37.047 1.194  -0.164 -0.483 C17 A1H8G 30 
A1H8G C18 C22 C 0 1 Y N N N N N 16.774 57.125 -36.316 2.643  1.667  -0.937 C18 A1H8G 31 
A1H8G C26 C23 C 0 1 Y N N N N N 17.282 56.795 -35.057 2.241  1.746  -2.265 C26 A1H8G 32 
A1H8G C25 C24 C 0 1 Y N N N N N 16.536 56.013 -34.190 2.597  2.841  -3.028 C25 A1H8G 33 
A1H8G C24 C25 C 0 1 Y N N N N N 15.297 55.551 -34.567 3.352  3.858  -2.473 C24 A1H8G 34 
A1H8G C23 C26 C 0 1 Y N N N N N 14.784 55.876 -35.809 3.753  3.782  -1.152 C23 A1H8G 35 
A1H8G C19 C27 C 0 1 Y N N N N N 15.500 56.675 -36.697 3.396  2.693  -0.381 C19 A1H8G 36 
A1H8G C20 C28 C 0 1 N N N N N N 14.844 57.102 -38.001 3.828  2.614  1.061  C20 A1H8G 37 
A1H8G C22 C29 C 0 1 N N N N N N 13.828 58.219 -37.779 5.349  2.761  1.146  C22 A1H8G 38 
A1H8G C21 C30 C 0 1 N N N N N N 14.174 55.930 -38.718 3.162  3.740  1.855  C21 A1H8G 39 
A1H8G H11 H1  H 0 1 N N N N N N 20.376 62.219 -37.157 0.187  -1.659 -2.282 H11 A1H8G 40 
A1H8G H12 H2  H 0 1 N N N N N N 19.070 61.658 -36.059 0.804  -3.248 -1.759 H12 A1H8G 41 
A1H8G H   H3  H 0 1 N N N N N N 19.329 61.446 -39.049 -0.240 -3.031 0.403  H   A1H8G 42 
A1H8G H21 H4  H 0 1 N N N N N N 17.933 57.465 -38.010 2.821  0.313  0.609  H21 A1H8G 43 
A1H8G H1  H5  H 0 1 N N N N N N 19.767 58.007 -38.130 1.759  -0.853 2.065  H1  A1H8G 44 
A1H8G H6  H6  H 0 1 N N N N N N 10.695 60.620 -37.595 -7.614 1.206  1.134  H6  A1H8G 45 
A1H8G H5  H7  H 0 1 N N N N N N 10.690 62.123 -38.579 -6.921 2.620  0.306  H5  A1H8G 46 
A1H8G H7  H8  H 0 1 N N N N N N 16.770 64.504 -36.883 -2.180 -1.436 -3.022 H7  A1H8G 47 
A1H8G H8  H9  H 0 1 N N N N N N 16.985 63.101 -35.783 -3.366 -2.609 -2.415 H8  A1H8G 48 
A1H8G H9  H10 H 0 1 N N N N N N 18.890 64.025 -37.986 -1.170 -3.628 -3.153 H9  A1H8G 49 
A1H8G H10 H11 H 0 1 N N N N N N 19.155 64.130 -36.213 -1.613 -3.989 -1.464 H10 A1H8G 50 
A1H8G H4  H12 H 0 1 N N N N N N 9.748  62.515 -36.336 -7.822 1.797  -1.853 H4  A1H8G 51 
A1H8G H2  H13 H 0 1 N N N N N N 11.277 61.930 -35.597 -8.515 0.382  -1.024 H2  A1H8G 52 
A1H8G H3  H14 H 0 1 N N N N N N 11.272 63.433 -36.581 -9.124 2.014  -0.659 H3  A1H8G 53 
A1H8G H34 H15 H 0 1 N N N N N N 15.022 58.572 -41.804 -0.749 1.080  2.835  H34 A1H8G 54 
A1H8G H33 H16 H 0 1 N N N N N N 16.570 59.402 -41.426 -1.806 1.317  4.248  H33 A1H8G 55 
A1H8G H35 H17 H 0 1 N N N N N N 15.741 58.428 -40.164 -1.449 -0.328 3.670  H35 A1H8G 56 
A1H8G H20 H18 H 0 1 N N N N N N 21.194 59.051 -36.292 2.480  -2.866 -0.952 H20 A1H8G 57 
A1H8G H19 H19 H 0 1 N N N N N N 23.337 60.164 -35.842 4.765  -3.396 -1.703 H19 A1H8G 58 
A1H8G H18 H20 H 0 1 N N N N N N 24.536 61.316 -37.652 6.691  -2.828 -0.278 H18 A1H8G 59 
A1H8G H17 H21 H 0 1 N N N N N N 23.584 61.354 -39.919 6.333  -1.730 1.897  H17 A1H8G 60 
A1H8G H16 H22 H 0 1 N N N N N N 21.435 60.254 -40.376 4.049  -1.191 2.642  H16 A1H8G 61 
A1H8G H15 H23 H 0 1 N N N N N N 20.155 58.206 -40.558 1.078  -3.731 1.311  H15 A1H8G 62 
A1H8G H13 H24 H 0 1 N N N N N N 18.417 58.284 -40.113 1.719  -3.193 2.882  H13 A1H8G 63 
A1H8G H14 H25 H 0 1 N N N N N N 19.301 59.785 -40.549 0.100  -2.673 2.356  H14 A1H8G 64 
A1H8G H32 H26 H 0 1 N N N N N N 18.258 57.150 -34.759 1.652  0.952  -2.699 H32 A1H8G 65 
A1H8G H31 H27 H 0 1 N N N N N N 16.929 55.766 -33.215 2.285  2.903  -4.060 H31 A1H8G 66 
A1H8G H30 H28 H 0 1 N N N N N N 14.724 54.933 -33.892 3.629  4.712  -3.072 H30 A1H8G 67 
A1H8G H29 H29 H 0 1 N N N N N N 13.811 55.504 -36.095 4.344  4.577  -0.721 H29 A1H8G 68 
A1H8G H22 H30 H 0 1 N N N N N N 15.632 57.492 -38.662 3.533  1.651  1.477  H22 A1H8G 69 
A1H8G H26 H31 H 0 1 N N N N N N 13.376 58.501 -38.741 5.645  3.724  0.730  H26 A1H8G 70 
A1H8G H28 H32 H 0 1 N N N N N N 13.042 57.869 -37.093 5.662  2.704  2.188  H28 A1H8G 71 
A1H8G H27 H33 H 0 1 N N N N N N 14.334 59.093 -37.342 5.824  1.960  0.580  H27 A1H8G 72 
A1H8G H23 H34 H 0 1 N N N N N N 13.715 56.285 -39.652 3.458  4.702  1.439  H23 A1H8G 73 
A1H8G H24 H35 H 0 1 N N N N N N 14.927 55.162 -38.949 2.079  3.635  1.794  H24 A1H8G 74 
A1H8G H25 H36 H 0 1 N N N N N N 13.398 55.499 -38.069 3.475  3.683  2.898  H25 A1H8G 75 
# 
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 
A1H8G C   C1  SING N N 1  
A1H8G C1  O   SING N N 2  
A1H8G O   C2  SING N N 3  
A1H8G C3  C2  SING N N 4  
A1H8G C3  C4  SING N N 5  
A1H8G C4  N   SING N N 6  
A1H8G N   C5  SING N N 7  
A1H8G C5  C6  SING N N 8  
A1H8G C6  C7  SING N N 9  
A1H8G C7  C8  SING N N 10 
A1H8G N1  C8  SING N N 11 
A1H8G C9  N1  SING N N 12 
A1H8G C10 C9  SING N N 13 
A1H8G C11 C9  SING N N 14 
A1H8G C11 C12 DOUB Y N 15 
A1H8G C12 C13 SING Y N 16 
A1H8G C13 C14 DOUB Y N 17 
A1H8G C14 C15 SING Y N 18 
A1H8G C15 C16 DOUB Y N 19 
A1H8G C16 C11 SING Y N 20 
A1H8G C17 N1  SING N N 21 
A1H8G N2  C17 SING N N 22 
A1H8G C18 N2  SING N N 23 
A1H8G C18 C19 DOUB Y N 24 
A1H8G C20 C19 SING N N 25 
A1H8G C21 C20 SING N N 26 
A1H8G C22 C20 SING N N 27 
A1H8G C19 C23 SING Y N 28 
A1H8G C23 C24 DOUB Y N 29 
A1H8G C24 C25 SING Y N 30 
A1H8G C25 C26 DOUB Y N 31 
A1H8G C26 C18 SING Y N 32 
A1H8G O1  C17 DOUB N N 33 
A1H8G N   C27 SING N N 34 
A1H8G C8  C27 SING N N 35 
A1H8G C27 N3  DOUB N N 36 
A1H8G O2  C4  DOUB N N 37 
A1H8G C28 C3  DOUB N N 38 
A1H8G N3  C28 SING N N 39 
A1H8G O3  C28 SING N N 40 
A1H8G C29 O3  SING N N 41 
A1H8G C2  O4  DOUB N N 42 
A1H8G C7  H11 SING N N 43 
A1H8G C7  H12 SING N N 44 
A1H8G C8  H   SING N N 45 
A1H8G N2  H21 SING N N 46 
A1H8G C9  H1  SING N N 47 
A1H8G C1  H6  SING N N 48 
A1H8G C1  H5  SING N N 49 
A1H8G C5  H7  SING N N 50 
A1H8G C5  H8  SING N N 51 
A1H8G C6  H9  SING N N 52 
A1H8G C6  H10 SING N N 53 
A1H8G C   H4  SING N N 54 
A1H8G C   H2  SING N N 55 
A1H8G C   H3  SING N N 56 
A1H8G C29 H34 SING N N 57 
A1H8G C29 H33 SING N N 58 
A1H8G C29 H35 SING N N 59 
A1H8G C16 H20 SING N N 60 
A1H8G C15 H19 SING N N 61 
A1H8G C14 H18 SING N N 62 
A1H8G C13 H17 SING N N 63 
A1H8G C12 H16 SING N N 64 
A1H8G C10 H15 SING N N 65 
A1H8G C10 H13 SING N N 66 
A1H8G C10 H14 SING N N 67 
A1H8G C26 H32 SING N N 68 
A1H8G C25 H31 SING N N 69 
A1H8G C24 H30 SING N N 70 
A1H8G C23 H29 SING N N 71 
A1H8G C20 H22 SING N N 72 
A1H8G C22 H26 SING N N 73 
A1H8G C22 H28 SING N N 74 
A1H8G C22 H27 SING N N 75 
A1H8G C21 H23 SING N N 76 
A1H8G C21 H24 SING N N 77 
A1H8G C21 H25 SING N N 78 
# 
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 
A1H8G InChI            InChI                1.06  "InChI=1S/C30H36N4O5/c1-6-39-29(36)25-27(38-5)32-26-24(17-12-18-33(26)28(25)35)34(20(4)21-13-8-7-9-14-21)30(37)31-23-16-11-10-15-22(23)19(2)3/h7-11,13-16,19-20,24H,6,12,17-18H2,1-5H3,(H,31,37)" 
A1H8G InChIKey         InChI                1.06  MLCVKHFILIDRCO-UHFFFAOYSA-N                                                                                                                                                                       
A1H8G SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)C1=C(OC)N=C2[C@@H](CCCN2C1=O)N([C@@H](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C"                                                                                                                    
A1H8G SMILES           CACTVS               3.385 "CCOC(=O)C1=C(OC)N=C2[CH](CCCN2C1=O)N([CH](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C"                                                                                                                        
A1H8G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)C1=C(N=C2[C@@H](CCCN2C1=O)N([C@@H](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C)OC"                                                                                                                    
A1H8G SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)C1=C(N=C2C(CCCN2C1=O)N(C(C)c3ccccc3)C(=O)Nc4ccccc4C(C)C)OC"                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H8G 
_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        "ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-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 
A1H8G "Create component" 2024-04-16 PDBE 
A1H8G "Initial release"  2024-06-05 RCSB 
# 
