data_A1BVQ
# 
_chem_comp.id                                    A1BVQ 
_chem_comp.name                                  "N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H25 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-31 
_chem_comp.pdbx_modified_date                    2025-04-04 
_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                        463.483 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BVQ 
_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        9N39 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BVQ N1   N1  N 0 1 N N N N N N 36.370 -13.965 -0.361 -7.966  -0.768 1.161  N1   A1BVQ 1  
A1BVQ N3   N2  N 0 1 Y N N N N N 49.708 -19.668 1.685  8.264   1.315  0.508  N3   A1BVQ 2  
A1BVQ C4   C1  C 0 1 Y N N N N N 35.221 -15.557 2.682  -6.211  0.859  -1.643 C4   A1BVQ 3  
A1BVQ C5   C2  C 0 1 Y N N N N N 35.240 -14.908 1.463  -7.227  0.356  -0.845 C5   A1BVQ 4  
A1BVQ C6   C3  C 0 1 Y N N N N N 36.444 -14.625 0.863  -6.923  -0.268 0.367  C6   A1BVQ 5  
A1BVQ C7   C4  C 0 1 Y N N N N N 37.648 -14.988 1.483  -5.610  -0.388 0.774  C7   A1BVQ 6  
A1BVQ C8   C5  C 0 1 N N N N N N 34.073 -13.259 0.225  -9.403  -0.592 -0.844 C8   A1BVQ 7  
A1BVQ C10  C6  C 0 1 N N N N N N 41.099 -16.903 2.735  -0.795  0.362  0.044  C10  A1BVQ 8  
A1BVQ C13  C7  C 0 1 N N N N N N 44.689 -18.623 2.871  3.269   1.409  0.534  C13  A1BVQ 9  
A1BVQ C15  C8  C 0 1 Y N N N N N 46.938 -19.040 1.560  5.615   1.472  -0.268 C15  A1BVQ 10 
A1BVQ C17  C9  C 0 1 Y N N N N N 48.975 -19.424 2.818  7.677   2.481  0.392  C17  A1BVQ 11 
A1BVQ C20  C10 C 0 1 Y N N N N N 48.623 -20.577 -1.835 7.555   -2.212 0.125  C20  A1BVQ 12 
A1BVQ C21  C11 C 0 1 Y N N N N N 47.500 -20.029 -2.100 6.214   -2.168 -0.271 C21  A1BVQ 13 
A1BVQ C22  C12 C 0 1 N N N N N N 45.779 -19.465 -3.939 6.286   -4.543 -0.369 C22  A1BVQ 14 
A1BVQ C24  C13 C 0 1 Y N N N N N 47.709 -19.285 0.361  6.249   0.221  -0.142 C24  A1BVQ 15 
A1BVQ O3   O1  O 0 1 N N N N N N 35.373 -12.264 -1.512 -10.113 -1.333 1.284  O3   A1BVQ 16 
A1BVQ C9   C14 C 0 1 N N N N N N 35.337 -13.122 -0.622 -9.190  -0.925 0.610  C9   A1BVQ 17 
A1BVQ O2   O2  O 0 1 N N N N N N 34.071 -14.540 0.852  -8.525  0.464  -1.232 O2   A1BVQ 18 
A1BVQ C3   C15 C 0 1 Y N N N N N 36.394 -15.941 3.319  -4.897  0.742  -1.242 C3   A1BVQ 19 
A1BVQ C2   C16 C 0 1 Y N N N N N 37.610 -15.617 2.732  -4.586  0.119  -0.032 C2   A1BVQ 20 
A1BVQ C1   C17 C 0 1 N N N N N N 38.860 -16.075 3.425  -3.178  -0.005 0.396  C1   A1BVQ 21 
A1BVQ O1   O3  O 0 1 N N N N N N 38.929 -16.209 4.669  -2.909  -0.548 1.450  O1   A1BVQ 22 
A1BVQ N2   N3  N 0 1 N N N N N N 39.793 -16.333 2.513  -2.192  0.484  -0.381 N2   A1BVQ 23 
A1BVQ C25  C18 C 0 1 N N N N N N 41.788 -16.446 3.991  -0.433  1.535  0.961  C25  A1BVQ 24 
A1BVQ O6   O4  O 0 1 N N N N N N 42.835 -17.416 4.020  0.965   1.475  1.261  O6   A1BVQ 25 
A1BVQ C12  C19 C 0 1 N N N N N N 43.714 -17.441 2.861  1.804   1.508  0.104  C12  A1BVQ 26 
A1BVQ O4   O5  O 0 1 N N N N N N 43.036 -17.492 1.600  1.483   0.407  -0.749 O4   A1BVQ 27 
A1BVQ C11  C20 C 0 1 N N N N N N 41.974 -16.548 1.545  0.120   0.393  -1.185 C11  A1BVQ 28 
A1BVQ C14  C21 C 0 1 N N N N N N 45.414 -18.699 1.514  4.172   1.569  -0.692 C14  A1BVQ 29 
A1BVQ C23  C22 C 0 1 Y N N N N N 46.991 -19.345 -0.994 5.564   -0.975 -0.405 C23  A1BVQ 30 
A1BVQ O5   O6  O 0 1 N N N N N N 46.835 -20.280 -3.402 5.551   -3.327 -0.526 O5   A1BVQ 31 
A1BVQ C19  C23 C 0 1 Y N N N N N 49.701 -20.139 -0.683 8.245   -1.070 0.386  C19  A1BVQ 32 
A1BVQ C18  C24 C 0 1 Y N N N N N 49.077 -19.631 0.501  7.608   0.178  0.258  C18  A1BVQ 33 
A1BVQ C16  C25 C 0 1 Y N N N N N 47.600 -19.101 2.783  6.344   2.595  0.003  C16  A1BVQ 34 
A1BVQ H1   H1  H 0 1 N N N N N N 37.080 -14.112 -1.050 -7.810  -1.002 2.089  H1   A1BVQ 35 
A1BVQ H4   H2  H 0 1 N N N N N N 34.272 -15.771 3.151  -6.448  1.341  -2.580 H4   A1BVQ 36 
A1BVQ H7   H3  H 0 1 N N N N N N 38.593 -14.784 1.002  -5.374  -0.871 1.711  H7   A1BVQ 37 
A1BVQ H82  H4  H 0 1 N N N N N N 33.186 -13.162 -0.418 -9.192  -1.471 -1.453 H82  A1BVQ 38 
A1BVQ H81  H5  H 0 1 N N N N N N 34.057 -12.472 0.994  -10.438 -0.284 -0.998 H81  A1BVQ 39 
A1BVQ H10  H6  H 0 1 N N N N N N 41.008 -17.999 2.774  -0.657  -0.578 0.578  H10  A1BVQ 40 
A1BVQ H131 H7  H 0 0 N N N N N N 45.427 -18.483 3.674  3.491   2.197  1.253  H131 A1BVQ 41 
A1BVQ H132 H8  H 0 0 N N N N N N 44.133 -19.556 3.043  3.449   0.437  0.993  H132 A1BVQ 42 
A1BVQ H17  H9  H 0 1 N N N N N N 49.469 -19.481 3.777  8.241   3.377  0.603  H17  A1BVQ 43 
A1BVQ H6   H10 H 0 1 N N N N N N 48.893 -21.429 -2.442 8.049   -3.167 0.224  H6   A1BVQ 44 
A1BVQ H223 H11 H 0 0 N N N N N N 45.464 -19.867 -4.913 7.141   -4.540 -1.044 H223 A1BVQ 45 
A1BVQ H222 H12 H 0 0 N N N N N N 44.924 -19.470 -3.247 6.635   -4.626 0.660  H222 A1BVQ 46 
A1BVQ H221 H13 H 0 0 N N N N N N 46.141 -18.434 -4.068 5.641   -5.390 -0.603 H221 A1BVQ 47 
A1BVQ H3   H14 H 0 1 N N N N N N 36.361 -16.482 4.253  -4.106  1.134  -1.865 H3   A1BVQ 48 
A1BVQ H2   H15 H 0 1 N N N N N N 39.563 -16.106 1.567  -2.407  0.918  -1.222 H2   A1BVQ 49 
A1BVQ H251 H16 H 0 0 N N N N N N 42.175 -15.420 3.902  -0.659  2.475  0.458  H251 A1BVQ 50 
A1BVQ H252 H17 H 0 0 N N N N N N 41.133 -16.516 4.872  -1.009  1.467  1.884  H252 A1BVQ 51 
A1BVQ H12  H18 H 0 1 N N N N N N 44.324 -16.526 2.883  1.645   2.443  -0.434 H12  A1BVQ 52 
A1BVQ H112 H19 H 0 0 N N N N N N 41.412 -16.647 0.604  -0.059  -0.491 -1.796 H112 A1BVQ 53 
A1BVQ H111 H20 H 0 0 N N N N N N 42.359 -15.522 1.636  -0.085  1.290  -1.770 H111 A1BVQ 54 
A1BVQ H141 H21 H 0 0 N N N N N N 44.916 -19.472 0.911  3.951   0.781  -1.411 H141 A1BVQ 55 
A1BVQ H142 H22 H 0 0 N N N N N N 45.304 -17.722 1.020  3.993   2.541  -1.151 H142 A1BVQ 56 
A1BVQ H23  H23 H 0 1 N N N N N N 46.046 -18.833 -1.097 4.528   -0.951 -0.711 H23  A1BVQ 57 
A1BVQ H8   H24 H 0 1 N N N N N N 50.771 -20.224 -0.804 9.280   -1.120 0.690  H8   A1BVQ 58 
A1BVQ H16  H25 H 0 1 N N N N N N 47.065 -18.902 3.700  5.888   3.570  -0.085 H16  A1BVQ 59 
# 
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 
A1BVQ O1  C1   DOUB N N 1  
A1BVQ C1  C2   SING N N 2  
A1BVQ N2  C1   SING N N 3  
A1BVQ C2  C3   DOUB Y N 4  
A1BVQ C2  C7   SING Y N 5  
A1BVQ C3  C4   SING Y N 6  
A1BVQ C4  C5   DOUB Y N 7  
A1BVQ C5  C6   SING Y N 8  
A1BVQ C5  O2   SING N N 9  
A1BVQ C6  N1   SING N N 10 
A1BVQ C7  C6   DOUB Y N 11 
A1BVQ N1  C9   SING N N 12 
A1BVQ O2  C8   SING N N 13 
A1BVQ C8  C9   SING N N 14 
A1BVQ C9  O3   DOUB N N 15 
A1BVQ C10 N2   SING N N 16 
A1BVQ C10 C11  SING N N 17 
A1BVQ C25 C10  SING N N 18 
A1BVQ C11 O4   SING N N 19 
A1BVQ O4  C12  SING N N 20 
A1BVQ C13 C12  SING N N 21 
A1BVQ C12 O6   SING N N 22 
A1BVQ C14 C13  SING N N 23 
A1BVQ C15 C14  SING N N 24 
A1BVQ C15 C16  DOUB Y N 25 
A1BVQ C24 C15  SING Y N 26 
A1BVQ C16 C17  SING Y N 27 
A1BVQ C17 N3   DOUB Y N 28 
A1BVQ N3  C18  SING Y N 29 
A1BVQ C18 C19  SING Y N 30 
A1BVQ C18 C24  DOUB Y N 31 
A1BVQ C19 C20  DOUB Y N 32 
A1BVQ C20 C21  SING Y N 33 
A1BVQ O5  C21  SING N N 34 
A1BVQ C21 C23  DOUB Y N 35 
A1BVQ C22 O5   SING N N 36 
A1BVQ C23 C24  SING Y N 37 
A1BVQ O6  C25  SING N N 38 
A1BVQ N1  H1   SING N N 39 
A1BVQ C4  H4   SING N N 40 
A1BVQ C7  H7   SING N N 41 
A1BVQ C8  H82  SING N N 42 
A1BVQ C8  H81  SING N N 43 
A1BVQ C10 H10  SING N N 44 
A1BVQ C13 H131 SING N N 45 
A1BVQ C13 H132 SING N N 46 
A1BVQ C17 H17  SING N N 47 
A1BVQ C20 H6   SING N N 48 
A1BVQ C22 H223 SING N N 49 
A1BVQ C22 H222 SING N N 50 
A1BVQ C22 H221 SING N N 51 
A1BVQ C3  H3   SING N N 52 
A1BVQ N2  H2   SING N N 53 
A1BVQ C25 H251 SING N N 54 
A1BVQ C25 H252 SING N N 55 
A1BVQ C12 H12  SING N N 56 
A1BVQ C11 H112 SING N N 57 
A1BVQ C11 H111 SING N N 58 
A1BVQ C14 H141 SING N N 59 
A1BVQ C14 H142 SING N N 60 
A1BVQ C23 H23  SING N N 61 
A1BVQ C19 H8   SING N N 62 
A1BVQ C16 H16  SING N N 63 
# 
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 
A1BVQ SMILES           ACDLabs              14.52   "O=C1COc2ccc(cc2N1)C(=O)NC1COC(CCc2ccnc3ccc(OC)cc23)OC1"                                                                                                                                 
A1BVQ InChI            InChI                1.06    "InChI=1S/C25H25N3O6/c1-31-18-4-5-20-19(11-18)15(8-9-26-20)3-7-24-33-12-17(13-34-24)27-25(30)16-2-6-22-21(10-16)28-23(29)14-32-22/h2,4-6,8-11,17,24H,3,7,12-14H2,1H3,(H,27,30)(H,28,29)" 
A1BVQ InChIKey         InChI                1.06    ZFMCWMJGTDHLKI-UHFFFAOYSA-N                                                                                                                                                              
A1BVQ SMILES_CANONICAL CACTVS               3.385   "COc1ccc2nccc(CC[C@@H]3OC[C@H](CO3)NC(=O)c4ccc5OCC(=O)Nc5c4)c2c1"                                                                                                                        
A1BVQ SMILES           CACTVS               3.385   "COc1ccc2nccc(CC[CH]3OC[CH](CO3)NC(=O)c4ccc5OCC(=O)Nc5c4)c2c1"                                                                                                                           
A1BVQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc2c(c1)c(ccn2)CCC3OCC(CO3)NC(=O)c4ccc5c(c4)NC(=O)CO5"                                                                                                                             
A1BVQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc2c(c1)c(ccn2)CCC3OCC(CO3)NC(=O)c4ccc5c(c4)NC(=O)CO5"                                                                                                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BVQ "SYSTEMATIC NAME" ACDLabs              14.52   "N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide" 
A1BVQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]-3-oxidanylidene-4~{H}-1,4-benzoxazine-6-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 
A1BVQ "Create component" 2025-01-31 RCSB 
A1BVQ "Initial release"  2025-04-09 RCSB 
# 
