data_A1EA5
# 
_chem_comp.id                                    A1EA5 
_chem_comp.name                                  "~{N}-[(3~{S})-3-(hydroxymethyl)piperidin-3-yl]-6-[(4-methyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1,4-benzoxazine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-23 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        418.510 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EA5 
_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        9J84 
_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 
A1EA5 C10  C1  C 0 1 N N S N N N 155.137 186.904 208.121 3.951  1.541  -0.495 C10  A1EA5 1  
A1EA5 C13  C2  C 0 1 N N N N N N 157.524 185.575 208.402 5.544  2.341  1.788  C13  A1EA5 2  
A1EA5 C15  C3  C 0 1 N N N N N N 155.191 185.784 209.162 5.479  1.623  -0.526 C15  A1EA5 3  
A1EA5 C17  C4  C 0 1 N N N N N N 152.381 191.046 214.541 -4.147 -0.706 0.097  C17  A1EA5 4  
A1EA5 C20  C5  C 0 1 Y N N N N N 151.580 188.999 213.150 -5.546 1.097  -1.007 C20  A1EA5 5  
A1EA5 C22  C6  C 0 1 Y N N N N N 150.973 187.244 214.474 -6.599 2.372  0.482  C22  A1EA5 6  
A1EA5 C02  C7  C 0 1 Y N N N N N 154.504 191.237 213.508 -1.819 -1.188 0.149  C02  A1EA5 7  
A1EA5 C05  C8  C 0 1 Y N N N N N 156.056 192.147 211.409 0.169  -3.126 0.188  C05  A1EA5 8  
A1EA5 C06  C9  C 0 1 Y N N N N N 155.679 193.050 212.421 -1.166 -3.499 0.153  C06  A1EA5 9  
A1EA5 C08  C10 C 0 1 N N N N N N 155.388 188.846 209.788 2.234  -0.128 -0.049 C08  A1EA5 10 
A1EA5 C12  C11 C 0 1 N N N N N N 156.803 185.431 207.063 4.018  2.280  1.888  C12  A1EA5 11 
A1EA5 N14  N1  N 0 1 N N N N N N 156.592 185.533 209.547 6.012  1.346  0.814  N14  A1EA5 12 
A1EA5 C19  C12 C 0 1 Y N N N N N 151.839 189.639 214.351 -5.083 0.475  0.081  C19  A1EA5 13 
A1EA5 C01  C13 C 0 1 Y N N N N N 154.893 192.591 213.479 -2.155 -2.534 0.134  C01  A1EA5 14 
A1EA5 C03  C14 C 0 1 Y N N N N N 154.899 190.337 212.508 -0.486 -0.808 0.176  C03  A1EA5 15 
A1EA5 C04  C15 C 0 1 Y N N N N N 155.690 190.804 211.429 0.507  -1.775 0.194  C04  A1EA5 16 
A1EA5 N07  N2  N 0 1 N N N N N N 156.159 189.988 210.337 1.860  -1.395 0.222  N07  A1EA5 17 
A1EA5 N09  N3  N 0 1 N N N N N N 155.914 188.049 208.659 3.542  0.193  -0.093 N09  A1EA5 18 
A1EA5 C11  C16 C 0 1 N N N N N N 155.793 186.502 206.856 3.410  2.561  0.511  C11  A1EA5 19 
A1EA5 O16  O1  O 0 1 N N N N N N 153.741 190.796 214.591 -2.796 -0.243 0.131  O16  A1EA5 20 
A1EA5 O18  O2  O 0 1 N N N N N N 154.357 188.569 210.245 1.391  0.724  -0.252 O18  A1EA5 21 
A1EA5 N21  N4  N 0 1 Y N N N N N 151.106 187.719 213.239 -6.354 2.107  -0.757 N21  A1EA5 22 
A1EA5 S23  S1  S 0 1 Y N N N N N 151.468 188.477 215.517 -5.760 1.280  1.495  S23  A1EA5 23 
A1EA5 O24  O3  O 0 1 N N N N N N 156.894 192.576 210.281 1.134  -4.084 0.220  O24  A1EA5 24 
A1EA5 C25  C17 C 0 1 N N N N N N 157.376 190.274 209.753 2.855  -2.428 0.556  C25  A1EA5 25 
A1EA5 C26  C18 C 0 1 N N N N N N 157.929 191.606 210.187 2.455  -3.713 -0.183 C26  A1EA5 26 
A1EA5 C27  C19 C 0 1 N N N N N N 153.669 187.320 207.812 3.395  1.851  -1.887 C27  A1EA5 27 
A1EA5 O28  O4  O 0 1 N N N N N N 152.835 186.907 208.850 3.852  0.863  -2.813 O28  A1EA5 28 
A1EA5 C29  C20 C 0 1 N N N N N N 151.790 189.722 211.836 -5.170 0.681  -2.406 C29  A1EA5 29 
A1EA5 H132 H1  H 0 0 N N N N N N 158.248 184.753 208.504 5.848  3.336  1.465  H132 A1EA5 30 
A1EA5 H131 H2  H 0 0 N N N N N N 158.057 186.537 208.415 5.981  2.127  2.764  H131 A1EA5 31 
A1EA5 H151 H3  H 0 0 N N N N N N 154.615 186.082 210.051 5.868  0.888  -1.231 H151 A1EA5 32 
A1EA5 H152 H4  H 0 0 N N N N N N 154.759 184.867 208.736 5.783  2.622  -0.838 H152 A1EA5 33 
A1EA5 H171 H5  H 0 0 N N N N N N 152.120 191.698 213.694 -4.345 -1.315 0.979  H171 A1EA5 34 
A1EA5 H172 H6  H 0 0 N N N N N N 152.018 191.497 215.476 -4.303 -1.305 -0.800 H172 A1EA5 35 
A1EA5 H221 H7  H 0 0 N N N N N N 150.618 186.263 214.755 -7.240 3.169  0.829  H221 A1EA5 36 
A1EA5 H061 H8  H 0 0 N N N N N N 155.993 194.082 212.379 -1.433 -4.545 0.146  H061 A1EA5 37 
A1EA5 H122 H9  H 0 0 N N N N N N 156.296 184.455 207.036 3.715  1.289  2.224  H122 A1EA5 38 
A1EA5 H121 H10 H 0 0 N N N N N N 157.545 185.482 206.253 3.670  3.029  2.600  H121 A1EA5 39 
A1EA5 H141 H11 H 0 0 N N N N N N 156.649 184.629 209.970 7.020  1.301  0.800  H141 A1EA5 40 
A1EA5 H011 H13 H 0 0 N N N N N N 154.587 193.265 214.265 -3.194 -2.829 0.107  H011 A1EA5 41 
A1EA5 H031 H14 H 0 0 N N N N N N 154.604 189.299 212.560 -0.221 0.239  0.183  H031 A1EA5 42 
A1EA5 H091 H15 H 0 0 N N N N N N 156.799 188.283 208.255 4.212  -0.468 0.141  H091 A1EA5 43 
A1EA5 H111 H16 H 0 0 N N N N N N 156.292 187.380 206.421 3.682  3.567  0.191  H111 A1EA5 44 
A1EA5 H112 H17 H 0 0 N N N N N N 155.025 186.135 206.160 2.325  2.476  0.568  H112 A1EA5 45 
A1EA5 H252 H18 H 0 0 N N N N N N 157.248 190.285 208.660 3.845  -2.107 0.230  H252 A1EA5 46 
A1EA5 H251 H19 H 0 0 N N N N N N 158.093 189.488 210.031 2.858  -2.605 1.631  H251 A1EA5 47 
A1EA5 H261 H20 H 0 0 N N N N N N 158.409 191.494 211.171 3.151  -4.512 0.070  H261 A1EA5 48 
A1EA5 H262 H21 H 0 0 N N N N N N 158.674 191.944 209.452 2.473  -3.537 -1.258 H262 A1EA5 49 
A1EA5 H272 H22 H 0 0 N N N N N N 153.613 188.414 207.711 2.306  1.840  -1.853 H272 A1EA5 50 
A1EA5 H271 H23 H 0 0 N N N N N N 153.345 186.848 206.873 3.740  2.835  -2.205 H271 A1EA5 51 
A1EA5 H281 H24 H 0 0 N N N N N N 153.090 187.343 209.654 3.537  0.997  -3.717 H281 A1EA5 52 
A1EA5 H292 H25 H 0 0 N N N N N N 151.505 189.061 211.004 -4.274 1.218  -2.716 H292 A1EA5 53 
A1EA5 H291 H26 H 0 0 N N N N N N 151.168 190.629 211.813 -4.976 -0.391 -2.426 H291 A1EA5 54 
A1EA5 H293 H27 H 0 0 N N N N N N 152.849 190.001 211.736 -5.988 0.915  -3.087 H293 A1EA5 55 
# 
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 
A1EA5 C11 C12  SING N N 1  
A1EA5 C11 C10  SING N N 2  
A1EA5 C12 C13  SING N N 3  
A1EA5 C27 C10  SING N N 4  
A1EA5 C27 O28  SING N N 5  
A1EA5 C10 N09  SING N N 6  
A1EA5 C10 C15  SING N N 7  
A1EA5 C13 N14  SING N N 8  
A1EA5 N09 C08  SING N N 9  
A1EA5 C15 N14  SING N N 10 
A1EA5 C25 C26  SING N N 11 
A1EA5 C25 N07  SING N N 12 
A1EA5 C08 O18  DOUB N N 13 
A1EA5 C08 N07  SING N N 14 
A1EA5 C26 O24  SING N N 15 
A1EA5 O24 C05  SING N N 16 
A1EA5 N07 C04  SING N N 17 
A1EA5 C05 C04  DOUB Y N 18 
A1EA5 C05 C06  SING Y N 19 
A1EA5 C04 C03  SING Y N 20 
A1EA5 C29 C20  SING N N 21 
A1EA5 C06 C01  DOUB Y N 22 
A1EA5 C03 C02  DOUB Y N 23 
A1EA5 C20 N21  SING Y N 24 
A1EA5 C20 C19  DOUB Y N 25 
A1EA5 N21 C22  DOUB Y N 26 
A1EA5 C01 C02  SING Y N 27 
A1EA5 C02 O16  SING N N 28 
A1EA5 C19 C17  SING N N 29 
A1EA5 C19 S23  SING Y N 30 
A1EA5 C22 S23  SING Y N 31 
A1EA5 C17 O16  SING N N 32 
A1EA5 C13 H132 SING N N 33 
A1EA5 C13 H131 SING N N 34 
A1EA5 C15 H151 SING N N 35 
A1EA5 C15 H152 SING N N 36 
A1EA5 C17 H171 SING N N 37 
A1EA5 C17 H172 SING N N 38 
A1EA5 C22 H221 SING N N 39 
A1EA5 C06 H061 SING N N 40 
A1EA5 C12 H122 SING N N 41 
A1EA5 C12 H121 SING N N 42 
A1EA5 N14 H141 SING N N 43 
A1EA5 C01 H011 SING N N 44 
A1EA5 C03 H031 SING N N 45 
A1EA5 N09 H091 SING N N 46 
A1EA5 C11 H111 SING N N 47 
A1EA5 C11 H112 SING N N 48 
A1EA5 C25 H252 SING N N 49 
A1EA5 C25 H251 SING N N 50 
A1EA5 C26 H261 SING N N 51 
A1EA5 C26 H262 SING N N 52 
A1EA5 C27 H272 SING N N 53 
A1EA5 C27 H271 SING N N 54 
A1EA5 O28 H281 SING N N 55 
A1EA5 C29 H292 SING N N 56 
A1EA5 C29 H291 SING N N 57 
A1EA5 C29 H293 SING N N 58 
# 
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 
A1EA5 InChI            InChI                1.06  "InChI=1S/C20H26N4O4S/c1-14-18(29-13-22-14)10-28-15-3-4-17-16(9-15)24(7-8-27-17)19(26)23-20(12-25)5-2-6-21-11-20/h3-4,9,13,21,25H,2,5-8,10-12H2,1H3,(H,23,26)/t20-/m0/s1" 
A1EA5 InChIKey         InChI                1.06  YSEIQWGTHQGPSB-FQEVSTJZSA-N                                                                                                                                               
A1EA5 SMILES_CANONICAL CACTVS               3.385 "Cc1ncsc1COc2ccc3OCCN(C(=O)N[C@@]4(CO)CCCNC4)c3c2"                                                                                                                        
A1EA5 SMILES           CACTVS               3.385 "Cc1ncsc1COc2ccc3OCCN(C(=O)N[C]4(CO)CCCNC4)c3c2"                                                                                                                          
A1EA5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)COc2ccc3c(c2)N(CCO3)C(=O)N[C@]4(CCCNC4)CO"                                                                                                                     
A1EA5 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)COc2ccc3c(c2)N(CCO3)C(=O)NC4(CCCNC4)CO"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EA5 
_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}-[(3~{S})-3-(hydroxymethyl)piperidin-3-yl]-6-[(4-methyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1,4-benzoxazine-4-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 
A1EA5 "Create component" 2024-08-23 PDBC 
A1EA5 "Initial release"  2025-11-26 RCSB 
# 
