data_A1EOE
# 
_chem_comp.id                                    A1EOE 
_chem_comp.name                                  "(4~{a}~{S})-8-azanyl-3-methyl-~{N}-[1-[4-(oxan-4-ylamino)naphthalen-1-yl]cyclopropyl]-2,4,4~{a},5-tetrahydro-1~{H}-pyrazino[2,1-c][1,4]benzoxazine-9-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H37 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-01 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        527.657 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EOE 
_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        9U7D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EOE C4  C1  C 0 1 Y N N N N N 32.339 48.971 -0.094 3.136  -0.272 0.236  C4  A1EOE 1  
A1EOE C5  C2  C 0 1 Y N N N N N 33.701 48.704 -0.210 4.266  0.328  0.766  C5  A1EOE 2  
A1EOE C7  C3  C 0 1 N N N N N N 34.540 50.682 0.975  5.560  -1.390 -0.236 C7  A1EOE 3  
A1EOE C8  C4  C 0 1 N N N N N N 35.266 51.989 0.650  5.796  -0.637 -1.547 C8  A1EOE 4  
A1EOE C10 C5  C 0 1 N N N N N N 37.607 52.720 0.339  7.325  0.853  -2.691 C10 A1EOE 5  
A1EOE C13 C6  C 0 1 N N N N N N 36.377 47.976 -0.063 6.399  1.439  2.100  C13 A1EOE 6  
A1EOE C15 C7  C 0 1 Y N N N N N 34.112 47.407 -0.511 4.215  1.657  1.185  C15 A1EOE 7  
A1EOE C17 C8  C 0 1 Y N N N N N 31.816 46.655 -0.603 1.897  1.787  0.550  C17 A1EOE 8  
A1EOE C20 C9  C 0 1 N N N N N N 28.139 49.739 -1.113 -0.435 -2.136 -1.309 C20 A1EOE 9  
A1EOE C21 C10 C 0 1 N N N N N N 27.336 48.749 -1.924 -0.356 -3.630 -1.630 C21 A1EOE 10 
A1EOE C22 C11 C 0 1 N N N N N N 27.632 50.118 -2.486 -0.369 -2.602 -2.765 C22 A1EOE 11 
A1EOE C24 C12 C 0 1 Y N N N N N 27.679 51.770 0.413  -2.275 -2.049 0.415  C24 A1EOE 12 
A1EOE C26 C13 C 0 1 Y N N N N N 27.240 53.712 1.839  -4.033 -1.986 2.099  C26 A1EOE 13 
A1EOE C28 C14 C 0 1 Y N N N N N 28.611 53.952 -0.097 -2.119 -3.402 2.382  C28 A1EOE 14 
A1EOE C11 C15 C 0 1 N N N N N N 37.035 50.346 0.161  6.879  1.151  -0.330 C11 A1EOE 15 
A1EOE C12 C16 C 0 1 N N S N N N 36.050 49.385 -0.488 6.637  0.408  0.988  C12 A1EOE 16 
A1EOE C16 C17 C 0 1 Y N N N N N 33.189 46.403 -0.707 3.034  2.378  1.077  C16 A1EOE 17 
A1EOE C2  C18 C 0 1 N N N N N N 29.932 48.279 -0.263 0.746  -0.186 -0.447 C2  A1EOE 18 
A1EOE C23 C19 C 0 1 Y N N N N N 27.528 50.374 0.144  -1.753 -1.600 -0.810 C23 A1EOE 19 
A1EOE C25 C20 C 0 1 Y N N N N N 27.050 52.335 1.576  -3.513 -1.537 0.875  C25 A1EOE 20 
A1EOE C27 C21 C 0 1 Y N N N N N 28.002 54.491 1.020  -3.342 -2.905 2.828  C27 A1EOE 21 
A1EOE C29 C22 C 0 1 Y N N N N N 28.461 52.631 -0.400 -1.587 -2.993 1.198  C29 A1EOE 22 
A1EOE C3  C23 C 0 1 Y N N N N N 31.395 47.959 -0.294 1.946  0.452  0.117  C3  A1EOE 23 
A1EOE C30 C24 C 0 1 Y N N N N N 26.793 49.607 1.010  -2.437 -0.681 -1.545 C30 A1EOE 24 
A1EOE C31 C25 C 0 1 Y N N N N N 26.180 50.136 2.136  -3.655 -0.171 -1.104 C31 A1EOE 25 
A1EOE C32 C26 C 0 1 Y N N N N N 26.292 51.475 2.433  -4.201 -0.585 0.092  C32 A1EOE 26 
A1EOE C34 C27 C 0 1 N N N N N N 24.530 51.507 4.232  -6.129 0.919  -0.294 C34 A1EOE 27 
A1EOE C35 C28 C 0 1 N N N N N N 24.293 52.277 5.522  -7.627 0.865  0.020  C35 A1EOE 28 
A1EOE C36 C29 C 0 1 N N N N N N 22.863 52.092 5.983  -8.348 1.952  -0.782 C36 A1EOE 29 
A1EOE C38 C30 C 0 1 N N N N N N 22.089 50.974 4.055  -6.401 3.352  -0.779 C38 A1EOE 30 
A1EOE C39 C31 C 0 1 N N N N N N 23.294 51.554 3.342  -5.602 2.322  0.023  C39 A1EOE 31 
A1EOE N18 N1  N 0 1 N N N N N N 30.926 45.622 -0.849 0.714  2.512  0.450  N18 A1EOE 32 
A1EOE N19 N2  N 0 1 N N N N N N 29.542 49.361 -0.956 0.759  -1.500 -0.747 N19 A1EOE 33 
A1EOE N33 N3  N 0 1 N N N N N N 25.678 52.055 3.527  -5.421 -0.069 0.524  N33 A1EOE 34 
A1EOE N6  N4  N 0 1 N N N N N N 34.665 49.725 -0.119 5.440  -0.429 0.867  N6  A1EOE 35 
A1EOE N9  N5  N 0 1 N N N N N N 36.564 51.734 -0.057 7.012  0.179  -1.424 N9  A1EOE 36 
A1EOE O1  O1  O 0 1 N N N N N N 29.149 47.535 0.321  -0.258 0.472  -0.643 O1  A1EOE 37 
A1EOE O14 O2  O 0 1 N N N N N N 35.435 47.054 -0.627 5.311  2.277  1.699  O14 A1EOE 38 
A1EOE O37 O3  O 0 1 N N N N N N 22.303 50.882 5.474  -7.789 3.228  -0.463 O37 A1EOE 39 
A1EOE H1  H1  H 0 1 N N N N N N 32.009 49.969 0.153  3.175  -1.300 -0.090 H1  A1EOE 40 
A1EOE H2  H2  H 0 1 N N N N N N 33.474 50.896 1.145  4.642  -1.972 -0.312 H2  A1EOE 41 
A1EOE H3  H3  H 0 1 N N N N N N 34.976 50.246 1.886  6.399  -2.058 -0.045 H3  A1EOE 42 
A1EOE H4  H4  H 0 1 N N N N N N 35.469 52.528 1.587  5.919  -1.352 -2.360 H4  A1EOE 43 
A1EOE H5  H5  H 0 1 N N N N N N 34.622 52.605 0.005  4.943  0.008  -1.756 H5  A1EOE 44 
A1EOE H6  H6  H 0 1 N N N N N N 37.232 53.740 0.167  8.264  1.398  -2.591 H6  A1EOE 45 
A1EOE H7  H7  H 0 1 N N N N N N 37.846 52.592 1.405  7.418  0.111  -3.484 H7  A1EOE 46 
A1EOE H8  H8  H 0 1 N N N N N N 38.513 52.556 -0.263 6.525  1.551  -2.938 H8  A1EOE 47 
A1EOE H9  H9  H 0 1 N N N N N N 36.337 47.910 1.034  6.146  0.927  3.029  H9  A1EOE 48 
A1EOE H10 H10 H 0 1 N N N N N N 37.389 47.718 -0.409 7.296  2.041  2.244  H10 A1EOE 49 
A1EOE H11 H11 H 0 1 N N N N N N 26.312 48.490 -1.618 0.584  -4.140 -1.423 H11 A1EOE 50 
A1EOE H12 H12 H 0 1 N N N N N N 27.827 47.862 -2.351 -1.257 -4.225 -1.480 H12 A1EOE 51 
A1EOE H13 H13 H 0 1 N N N N N N 28.338 50.228 -3.322 -1.278 -2.522 -3.361 H13 A1EOE 52 
A1EOE H14 H14 H 0 1 N N N N N N 26.824 50.857 -2.589 0.563  -2.437 -3.304 H14 A1EOE 53 
A1EOE H15 H15 H 0 1 N N N N N N 26.772 54.155 2.706  -4.976 -1.604 2.461  H15 A1EOE 54 
A1EOE H16 H16 H 0 1 N N N N N N 29.211 54.583 -0.736 -1.591 -4.130 2.980  H16 A1EOE 55 
A1EOE H17 H17 H 0 1 N N N N N N 37.094 50.141 1.240  6.038  1.813  -0.533 H17 A1EOE 56 
A1EOE H18 H18 H 0 1 N N N N N N 38.029 50.218 -0.292 7.794  1.738  -0.253 H18 A1EOE 57 
A1EOE H19 H19 H 0 1 N N N N N N 36.160 49.458 -1.580 7.497  -0.212 1.239  H19 A1EOE 58 
A1EOE H20 H20 H 0 1 N N N N N N 33.530 45.406 -0.945 3.000  3.405  1.410  H20 A1EOE 59 
A1EOE H21 H21 H 0 1 N N N N N N 28.131 55.539 1.246  -3.748 -3.253 3.767  H21 A1EOE 60 
A1EOE H22 H22 H 0 1 N N N N N N 28.948 52.231 -1.277 -0.642 -3.392 0.861  H22 A1EOE 61 
A1EOE H23 H23 H 0 1 N N N N N N 26.687 48.551 0.808  -2.028 -0.342 -2.485 H23 A1EOE 62 
A1EOE H24 H24 H 0 1 N N N N N N 25.609 49.490 2.787  -4.177 0.558  -1.706 H24 A1EOE 63 
A1EOE H25 H25 H 0 1 N N N N N N 24.731 50.456 4.488  -5.970 0.700  -1.350 H25 A1EOE 64 
A1EOE H26 H26 H 0 1 N N N N N N 24.977 51.904 6.299  -8.022 -0.113 -0.254 H26 A1EOE 65 
A1EOE H27 H27 H 0 1 N N N N N N 24.484 53.346 5.348  -7.782 1.036  1.086  H27 A1EOE 66 
A1EOE H28 H28 H 0 1 N N N N N N 22.260 52.942 5.629  -8.227 1.758  -1.847 H28 A1EOE 67 
A1EOE H29 H29 H 0 1 N N N N N N 22.843 52.061 7.082  -9.409 1.946  -0.530 H29 A1EOE 68 
A1EOE H30 H30 H 0 1 N N N N N N 21.219 51.620 3.867  -6.059 4.355  -0.525 H30 A1EOE 69 
A1EOE H31 H31 H 0 1 N N N N N N 21.891 49.967 3.659  -6.254 3.177  -1.845 H31 A1EOE 70 
A1EOE H32 H32 H 0 1 N N N N N N 23.486 50.972 2.429  -5.716 2.522  1.088  H32 A1EOE 71 
A1EOE H33 H33 H 0 1 N N N N N N 23.084 52.600 3.073  -4.549 2.385  -0.250 H33 A1EOE 72 
A1EOE H34 H34 H 0 1 N N N N N N 29.990 45.954 -0.736 -0.054 2.127  -0.002 H34 A1EOE 73 
A1EOE H35 H35 H 0 1 N N N N N N 31.051 45.290 -1.784 0.657  3.402  0.831  H35 A1EOE 74 
A1EOE H36 H36 H 0 1 N N N N N N 30.242 49.933 -1.383 1.559  -2.025 -0.591 H36 A1EOE 75 
A1EOE H37 H37 H 0 1 N N N N N N 26.396 52.145 4.218  -5.801 -0.363 1.366  H37 A1EOE 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 
A1EOE C22 C21 SING N N 1  
A1EOE C22 C20 SING N N 2  
A1EOE C21 C20 SING N N 3  
A1EOE C20 N19 SING N N 4  
A1EOE C20 C23 SING N N 5  
A1EOE N19 C2  SING N N 6  
A1EOE N18 C17 SING N N 7  
A1EOE C16 C17 DOUB Y N 8  
A1EOE C16 C15 SING Y N 9  
A1EOE O14 C15 SING N N 10 
A1EOE O14 C13 SING N N 11 
A1EOE C17 C3  SING Y N 12 
A1EOE C15 C5  DOUB Y N 13 
A1EOE C12 N6  SING N N 14 
A1EOE C12 C13 SING N N 15 
A1EOE C12 C11 SING N N 16 
A1EOE C29 C28 DOUB Y N 17 
A1EOE C29 C24 SING Y N 18 
A1EOE C3  C2  SING N N 19 
A1EOE C3  C4  DOUB Y N 20 
A1EOE C2  O1  DOUB N N 21 
A1EOE C5  N6  SING N N 22 
A1EOE C5  C4  SING Y N 23 
A1EOE N6  C7  SING N N 24 
A1EOE C28 C27 SING Y N 25 
A1EOE N9  C11 SING N N 26 
A1EOE N9  C10 SING N N 27 
A1EOE N9  C8  SING N N 28 
A1EOE C23 C24 DOUB Y N 29 
A1EOE C23 C30 SING Y N 30 
A1EOE C24 C25 SING Y N 31 
A1EOE C8  C7  SING N N 32 
A1EOE C30 C31 DOUB Y N 33 
A1EOE C27 C26 DOUB Y N 34 
A1EOE C25 C26 SING Y N 35 
A1EOE C25 C32 DOUB Y N 36 
A1EOE C31 C32 SING Y N 37 
A1EOE C32 N33 SING N N 38 
A1EOE C39 C38 SING N N 39 
A1EOE C39 C34 SING N N 40 
A1EOE N33 C34 SING N N 41 
A1EOE C38 O37 SING N N 42 
A1EOE C34 C35 SING N N 43 
A1EOE O37 C36 SING N N 44 
A1EOE C35 C36 SING N N 45 
A1EOE C4  H1  SING N N 46 
A1EOE C7  H2  SING N N 47 
A1EOE C7  H3  SING N N 48 
A1EOE C8  H4  SING N N 49 
A1EOE C8  H5  SING N N 50 
A1EOE C10 H6  SING N N 51 
A1EOE C10 H7  SING N N 52 
A1EOE C10 H8  SING N N 53 
A1EOE C13 H9  SING N N 54 
A1EOE C13 H10 SING N N 55 
A1EOE C21 H11 SING N N 56 
A1EOE C21 H12 SING N N 57 
A1EOE C22 H13 SING N N 58 
A1EOE C22 H14 SING N N 59 
A1EOE C26 H15 SING N N 60 
A1EOE C28 H16 SING N N 61 
A1EOE C11 H17 SING N N 62 
A1EOE C11 H18 SING N N 63 
A1EOE C12 H19 SING N N 64 
A1EOE C16 H20 SING N N 65 
A1EOE C27 H21 SING N N 66 
A1EOE C29 H22 SING N N 67 
A1EOE C30 H23 SING N N 68 
A1EOE C31 H24 SING N N 69 
A1EOE C34 H25 SING N N 70 
A1EOE C35 H26 SING N N 71 
A1EOE C35 H27 SING N N 72 
A1EOE C36 H28 SING N N 73 
A1EOE C36 H29 SING N N 74 
A1EOE C38 H30 SING N N 75 
A1EOE C38 H31 SING N N 76 
A1EOE C39 H32 SING N N 77 
A1EOE C39 H33 SING N N 78 
A1EOE N18 H34 SING N N 79 
A1EOE N18 H35 SING N N 80 
A1EOE N19 H36 SING N N 81 
A1EOE N33 H37 SING N N 82 
# 
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 
A1EOE InChI            InChI                1.06  "InChI=1S/C31H37N5O3/c1-35-12-13-36-21(18-35)19-39-29-17-26(32)24(16-28(29)36)30(37)34-31(10-11-31)25-6-7-27(23-5-3-2-4-22(23)25)33-20-8-14-38-15-9-20/h2-7,16-17,20-21,33H,8-15,18-19,32H2,1H3,(H,34,37)/t21-/m0/s1" 
A1EOE InChIKey         InChI                1.06  IFYKCXWVMYHVGS-NRFANRHFSA-N                                                                                                                                                                                           
A1EOE SMILES_CANONICAL CACTVS               3.385 "CN1CCN2[C@H](COc3cc(N)c(cc23)C(=O)NC4(CC4)c5ccc(NC6CCOCC6)c7ccccc57)C1"                                                                                                                                              
A1EOE SMILES           CACTVS               3.385 "CN1CCN2[CH](COc3cc(N)c(cc23)C(=O)NC4(CC4)c5ccc(NC6CCOCC6)c7ccccc57)C1"                                                                                                                                               
A1EOE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN2c3cc(c(cc3OC[C@@H]2C1)N)C(=O)NC4(CC4)c5ccc(c6c5cccc6)NC7CCOCC7"                                                                                                                                               
A1EOE SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN2c3cc(c(cc3OCC2C1)N)C(=O)NC4(CC4)c5ccc(c6c5cccc6)NC7CCOCC7"                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1EOE 
_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        "(4~{a}~{S})-8-azanyl-3-methyl-~{N}-[1-[4-(oxan-4-ylamino)naphthalen-1-yl]cyclopropyl]-2,4,4~{a},5-tetrahydro-1~{H}-pyrazino[2,1-c][1,4]benzoxazine-9-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 
A1EOE "Create component" 2025-04-01 PDBC 
A1EOE "Initial release"  2025-12-24 RCSB 
# 
