data_A1H9N
# 
_chem_comp.id                                    A1H9N 
_chem_comp.name                                  "N-[2-[(1R,2S)-2-[[(2S,5S)-2-(6-azanylpyridin-3-yl)-5-methyl-morpholin-4-yl]methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H31 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-26 
_chem_comp.pdbx_modified_date                    2024-09-13 
_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                        433.546 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9N 
_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        9F33 
_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 
A1H9N C1  C1  C 0 1 N N N N N N 127.148 133.587 137.757 4.904   3.328  0.299  C1  A1H9N 1  
A1H9N C10 C2  C 0 1 N N N N N N 129.841 135.130 136.468 4.146   0.586  -0.185 C10 A1H9N 2  
A1H9N C11 C3  C 0 1 N N N N N N 129.855 132.960 137.540 2.280   2.111  0.066  C11 A1H9N 3  
A1H9N C12 C4  C 0 1 N N S N N N 129.871 131.489 137.243 1.245   0.985  0.097  C12 A1H9N 4  
A1H9N C13 C5  C 0 1 N N N N N N 130.776 130.970 136.154 0.973   0.311  1.443  C13 A1H9N 5  
A1H9N C14 C6  C 0 1 N N R N N N 131.096 130.686 137.598 -0.068  1.253  0.834  C14 A1H9N 6  
A1H9N C15 C7  C 0 1 N N N N N N 130.977 129.277 138.132 -1.341  0.624  0.263  C15 A1H9N 7  
A1H9N C16 C8  C 0 1 N N N N N N 131.167 129.235 139.630 -2.552  1.108  1.062  C16 A1H9N 8  
A1H9N C17 C9  C 0 1 N N N N N N 132.644 127.607 140.662 -4.968  0.790  1.064  C17 A1H9N 9  
A1H9N C18 C10 C 0 1 Y N N N N N 132.694 126.485 141.603 -6.191  0.186  0.515  C18 A1H9N 10 
A1H9N C19 C11 C 0 1 Y N N N N N 131.957 125.334 141.691 -7.451  0.395  0.981  C19 A1H9N 11 
A1H9N C2  C12 C 0 1 N N S N N N 127.827 133.823 136.416 4.312   2.849  -1.028 C2  A1H9N 12 
A1H9N C20 C13 C 0 1 Y N N N N N 132.428 124.618 142.819 -8.337  -0.366 0.181  C20 A1H9N 13 
A1H9N C21 C14 C 0 1 Y N N N N N 132.098 123.394 143.424 -9.727  -0.544 0.188  C21 A1H9N 14 
A1H9N C22 C15 C 0 1 Y N N N N N 132.782 123.001 144.548 -10.311 -1.364 -0.733 C22 A1H9N 15 
A1H9N C23 C16 C 0 1 Y N N N N N 133.791 123.791 145.094 -9.540  -2.026 -1.681 C23 A1H9N 16 
A1H9N C24 C17 C 0 1 Y N N N N N 134.145 124.997 144.535 -8.172  -1.867 -1.708 C24 A1H9N 17 
A1H9N C25 C18 C 0 1 Y N N N N N 133.457 125.401 143.396 -7.553  -1.036 -0.779 C25 A1H9N 18 
A1H9N C3  C19 C 0 1 N N N N N N 127.360 135.138 135.801 5.442   2.405  -1.962 C3  A1H9N 19 
A1H9N C4  C20 C 0 1 N N S N N N 129.540 135.812 135.141 5.278   0.166  -1.127 C4  A1H9N 20 
A1H9N C5  C21 C 0 1 Y N N N N N 129.732 137.309 135.166 6.083   -0.935 -0.485 C5  A1H9N 21 
A1H9N C6  C22 C 0 1 Y N N N N N 129.073 138.123 134.255 5.876   -2.259 -0.850 C6  A1H9N 22 
A1H9N C7  C23 C 0 1 Y N N N N N 129.265 139.492 134.282 6.636   -3.239 -0.238 C7  A1H9N 23 
A1H9N C8  C24 C 0 1 Y N N N N N 130.134 140.032 135.233 7.576   -2.867 0.718  C8  A1H9N 24 
A1H9N C9  C25 C 0 1 Y N N N N N 130.582 137.917 136.077 7.036   -0.637 0.467  C9  A1H9N 25 
A1H9N N1  N1  N 0 1 N N N N N N 130.362 141.353 135.309 8.347   -3.842 1.342  N1  A1H9N 26 
A1H9N N2  N2  N 0 1 Y N N N N N 130.785 139.244 136.121 7.744   -1.594 1.039  N2  A1H9N 27 
A1H9N N3  N3  N 0 1 N N N N N N 129.307 133.776 136.450 3.412   1.712  -0.781 N3  A1H9N 28 
A1H9N N4  N4  N 0 1 N N N N N N 131.461 127.904 140.125 -3.771  0.506  0.515  N4  A1H9N 29 
A1H9N N5  N5  N 0 1 Y N N N N N 133.595 126.534 142.641 -6.244  -0.679 -0.560 N5  A1H9N 30 
A1H9N O1  O1  O 0 1 N N N N N N 128.206 135.546 134.720 6.124   1.291  -1.379 O1  A1H9N 31 
A1H9N O2  O2  O 0 1 N N N N N N 133.647 128.275 140.413 -5.037  1.547  2.015  O2  A1H9N 32 
A1H9N H1  H1  H 0 1 N N N N N N 127.498 132.635 138.183 5.464   2.516  0.762  H1  A1H9N 33 
A1H9N H2  H2  H 0 1 N N N N N N 127.397 134.410 138.444 5.571   4.171  0.116  H2  A1H9N 34 
A1H9N H3  H3  H 0 1 N N N N N N 126.058 133.546 137.614 4.099   3.640  0.964  H3  A1H9N 35 
A1H9N H4  H4  H 0 1 N N N N N N 130.929 135.093 136.623 3.467   -0.252 -0.035 H4  A1H9N 36 
A1H9N H5  H5  H 0 1 N N N N N N 129.374 135.698 137.286 4.565   0.892  0.774  H5  A1H9N 37 
A1H9N H6  H6  H 0 1 N N N N N N 130.888 133.287 137.733 1.824   3.014  -0.338 H6  A1H9N 38 
A1H9N H7  H7  H 0 1 N N N N N N 129.244 133.126 138.439 2.635   2.305  1.078  H7  A1H9N 39 
A1H9N H8  H8  H 0 1 N N N N N N 128.909 130.967 137.353 1.202   0.361  -0.796 H8  A1H9N 40 
A1H9N H9  H9  H 0 1 N N N N N N 130.435 130.157 135.496 0.751   -0.756 1.436  H9  A1H9N 41 
A1H9N H10 H10 H 0 1 N N N N N N 131.402 131.669 135.579 1.531   0.670  2.307  H10 A1H9N 42 
A1H9N H11 H11 H 0 1 N N N N N N 131.931 131.270 138.013 -0.195  2.231  1.298  H11 A1H9N 43 
A1H9N H12 H12 H 0 1 N N N N N N 129.979 128.885 137.887 -1.454  0.918  -0.781 H12 A1H9N 44 
A1H9N H13 H13 H 0 1 N N N N N N 131.744 128.649 137.657 -1.272  -0.461 0.330  H13 A1H9N 45 
A1H9N H14 H14 H 0 1 N N N N N N 132.001 129.901 139.897 -2.440  0.815  2.106  H14 A1H9N 46 
A1H9N H15 H15 H 0 1 N N N N N N 130.244 129.592 140.111 -2.622  2.194  0.996  H15 A1H9N 47 
A1H9N H16 H16 H 0 1 N N N N N N 131.164 125.029 141.024 -7.726  1.027  1.812  H16 A1H9N 48 
A1H9N H17 H17 H 0 1 N N N N N N 127.490 133.021 135.743 3.753   3.661  -1.492 H17 A1H9N 49 
A1H9N H18 H18 H 0 1 N N N N N N 131.318 122.771 143.011 -10.334 -0.035 0.921  H18 A1H9N 50 
A1H9N H19 H19 H 0 1 N N N N N N 132.533 122.061 145.018 -11.382 -1.500 -0.726 H19 A1H9N 51 
A1H9N H20 H20 H 0 1 N N N N N N 134.308 123.448 145.978 -10.017 -2.671 -2.403 H20 A1H9N 52 
A1H9N H21 H21 H 0 1 N N N N N N 134.927 125.606 144.964 -7.582  -2.386 -2.448 H21 A1H9N 53 
A1H9N H22 H22 H 0 1 N N N N N N 127.371 135.918 136.576 5.025   2.113  -2.925 H22 A1H9N 54 
A1H9N H23 H23 H 0 1 N N N N N N 126.335 135.011 135.423 6.142   3.228  -2.102 H23 A1H9N 55 
A1H9N H24 H24 H 0 1 N N N N N N 130.234 135.400 134.394 4.856   -0.192 -2.066 H24 A1H9N 56 
A1H9N H25 H25 H 0 1 N N N N N N 128.409 137.686 133.524 5.139   -2.518 -1.596 H25 A1H9N 57 
A1H9N H26 H26 H 0 1 N N N N N N 128.752 140.133 133.580 6.501   -4.279 -0.498 H26 A1H9N 58 
A1H9N H27 H27 H 0 1 N N N N N N 131.106 137.293 136.786 7.203   0.391  0.751  H27 A1H9N 59 
A1H9N H28 H28 H 0 1 N N N N N N 131.009 141.538 136.049 8.228   -4.776 1.110  H28 A1H9N 60 
A1H9N H29 H29 H 0 1 N N N N N N 130.745 141.675 134.443 9.004   -3.587 2.009  H29 A1H9N 61 
A1H9N H31 H31 H 0 1 N N N N N N 130.760 127.193 140.062 -3.716  -0.097 -0.243 H31 A1H9N 62 
A1H9N H32 H32 H 0 1 N N N N N N 134.244 127.275 142.815 -5.481  -0.987 -1.076 H32 A1H9N 63 
# 
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 
A1H9N C6  C7  DOUB Y N 1  
A1H9N C6  C5  SING Y N 2  
A1H9N C7  C8  SING Y N 3  
A1H9N O1  C4  SING N N 4  
A1H9N O1  C3  SING N N 5  
A1H9N C4  C5  SING N N 6  
A1H9N C4  C10 SING N N 7  
A1H9N C5  C9  DOUB Y N 8  
A1H9N C8  N1  SING N N 9  
A1H9N C8  N2  DOUB Y N 10 
A1H9N C3  C2  SING N N 11 
A1H9N C9  N2  SING Y N 12 
A1H9N C13 C12 SING N N 13 
A1H9N C13 C14 SING N N 14 
A1H9N C2  N3  SING N N 15 
A1H9N C2  C1  SING N N 16 
A1H9N N3  C10 SING N N 17 
A1H9N N3  C11 SING N N 18 
A1H9N C12 C11 SING N N 19 
A1H9N C12 C14 SING N N 20 
A1H9N C14 C15 SING N N 21 
A1H9N C15 C16 SING N N 22 
A1H9N C16 N4  SING N N 23 
A1H9N N4  C17 SING N N 24 
A1H9N O2  C17 DOUB N N 25 
A1H9N C17 C18 SING N N 26 
A1H9N C18 C19 DOUB Y N 27 
A1H9N C18 N5  SING Y N 28 
A1H9N C19 C20 SING Y N 29 
A1H9N N5  C25 SING Y N 30 
A1H9N C20 C25 DOUB Y N 31 
A1H9N C20 C21 SING Y N 32 
A1H9N C25 C24 SING Y N 33 
A1H9N C21 C22 DOUB Y N 34 
A1H9N C24 C23 DOUB Y N 35 
A1H9N C22 C23 SING Y N 36 
A1H9N C1  H1  SING N N 37 
A1H9N C1  H2  SING N N 38 
A1H9N C1  H3  SING N N 39 
A1H9N C10 H4  SING N N 40 
A1H9N C10 H5  SING N N 41 
A1H9N C11 H6  SING N N 42 
A1H9N C11 H7  SING N N 43 
A1H9N C12 H8  SING N N 44 
A1H9N C13 H9  SING N N 45 
A1H9N C13 H10 SING N N 46 
A1H9N C14 H11 SING N N 47 
A1H9N C15 H12 SING N N 48 
A1H9N C15 H13 SING N N 49 
A1H9N C16 H14 SING N N 50 
A1H9N C16 H15 SING N N 51 
A1H9N C19 H16 SING N N 52 
A1H9N C2  H17 SING N N 53 
A1H9N C21 H18 SING N N 54 
A1H9N C22 H19 SING N N 55 
A1H9N C23 H20 SING N N 56 
A1H9N C24 H21 SING N N 57 
A1H9N C3  H22 SING N N 58 
A1H9N C3  H23 SING N N 59 
A1H9N C4  H24 SING N N 60 
A1H9N C6  H25 SING N N 61 
A1H9N C7  H26 SING N N 62 
A1H9N C9  H27 SING N N 63 
A1H9N N1  H28 SING N N 64 
A1H9N N1  H29 SING N N 65 
A1H9N N4  H31 SING N N 66 
A1H9N N5  H32 SING N N 67 
# 
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 
A1H9N InChI            InChI                1.06  "InChI=1S/C25H31N5O2/c1-16-15-32-23(19-6-7-24(26)28-12-19)14-30(16)13-20-10-17(20)8-9-27-25(31)22-11-18-4-2-3-5-21(18)29-22/h2-7,11-12,16-17,20,23,29H,8-10,13-15H2,1H3,(H2,26,28)(H,27,31)/t16-,17-,20+,23+/m0/s1" 
A1H9N InChIKey         InChI                1.06  JQBHQHNVJCDNEL-SLHLXQHXSA-N                                                                                                                                                                                         
A1H9N SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CO[C@H](CN1C[C@H]2C[C@@H]2CCNC(=O)c3[nH]c4ccccc4c3)c5ccc(N)nc5"                                                                                                                                             
A1H9N SMILES           CACTVS               3.385 "C[CH]1CO[CH](CN1C[CH]2C[CH]2CCNC(=O)c3[nH]c4ccccc4c3)c5ccc(N)nc5"                                                                                                                                                  
A1H9N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CO[C@H](CN1C[C@H]2C[C@@H]2CCNC(=O)c3cc4ccccc4[nH]3)c5ccc(nc5)N"                                                                                                                                             
A1H9N SMILES           "OpenEye OEToolkits" 2.0.7 "CC1COC(CN1CC2CC2CCNC(=O)c3cc4ccccc4[nH]3)c5ccc(nc5)N"                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H9N 
_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        "~{N}-[2-[(1~{R},2~{S})-2-[[(2~{S},5~{S})-2-(6-azanylpyridin-3-yl)-5-methyl-morpholin-4-yl]methyl]cyclopropyl]ethyl]-1~{H}-indole-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H9N "Create component" 2024-04-26 PDBE 
A1H9N "Initial release"  2024-09-18 RCSB 
# 
