data_A1L5V
# 
_chem_comp.id                                    A1L5V 
_chem_comp.name                                  "6-[(5S)-5-[[[2-(7-Fluoro-1,2-dihydro-1-methyl-2-oxo-8-quinolinyl)ethyl]amino]methyl]-2-oxo-3-oxazolidinyl]-2H-pyrazino[2,3-b]-1,4-oxazin-3(4H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H21 F N6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BWC0977 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-13 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        468.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L5V 
_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        9KGT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L5V C01  C1  C 0 1 N N N N N N 45.097 1.748  152.370 -3.832 -1.842 -1.059 C01  A1L5V 1  
A1L5V C03  C2  C 0 1 N N N N N N 45.390 2.773  154.631 -5.575 -2.949 0.069  C03  A1L5V 2  
A1L5V C04  C3  C 0 1 N N N N N N 45.626 2.698  156.093 -6.753 -3.097 0.816  C04  A1L5V 3  
A1L5V C05  C4  C 0 1 N N N N N N 45.797 1.473  156.706 -7.417 -1.988 1.212  C05  A1L5V 4  
A1L5V C07  C5  C 0 1 Y N N N N N 45.538 0.135  154.522 -5.684 -0.563 0.086  C07  A1L5V 5  
A1L5V C08  C6  C 0 1 Y N N N N N 45.763 0.149  155.956 -6.882 -0.675 0.845  C08  A1L5V 6  
A1L5V C09  C7  C 0 1 Y N N N N N 45.953 -1.125 156.644 -7.591 0.455  1.269  C09  A1L5V 7  
A1L5V C10  C8  C 0 1 Y N N N N N 45.928 -2.383 156.007 -7.141 1.701  0.957  C10  A1L5V 8  
A1L5V C11  C9  C 0 1 Y N N N N N 45.709 -2.384 154.613 -5.978 1.830  0.219  C11  A1L5V 9  
A1L5V C13  C10 C 0 1 Y N N N N N 45.510 -1.233 153.821 -5.255 0.720  -0.213 C13  A1L5V 10 
A1L5V C14  C11 C 0 1 N N N N N N 45.290 -1.492 152.302 -4.017 1.071  -1.004 C14  A1L5V 11 
A1L5V C15  C12 C 0 1 N N N N N N 43.900 -2.067 151.894 -2.828 1.216  -0.051 C15  A1L5V 12 
A1L5V C17  C13 C 0 1 N N N N N N 44.570 -2.935 149.678 -0.460 1.706  0.063  C17  A1L5V 13 
A1L5V C18  C14 C 0 1 N N S N N N 43.733 -3.493 148.460 0.772  2.060  -0.772 C18  A1L5V 14 
A1L5V C19  C15 C 0 1 N N N N N N 43.368 -2.355 147.487 2.019  2.174  0.126  C19  A1L5V 15 
A1L5V C21  C16 C 0 1 N N N N N N 44.282 -4.084 146.286 2.318  0.506  -1.411 C21  A1L5V 16 
A1L5V C23  C17 C 0 1 Y N N N N N 43.566 -1.897 144.960 4.192  0.839  0.105  C23  A1L5V 17 
A1L5V C24  C18 C 0 1 Y N N N N N 44.183 -2.197 143.701 4.662  1.491  1.237  C24  A1L5V 18 
A1L5V C27  C19 C 0 1 Y N N N N N 42.619 0.066  143.956 6.159  -0.331 -0.040 C27  A1L5V 19 
A1L5V C28  C20 C 0 1 Y N N N N N 43.229 -0.236 142.724 6.627  0.323  1.104  C28  A1L5V 20 
A1L5V C30  C21 C 0 1 N N N N N N 41.706 1.168  141.498 8.320  -1.314 1.403  C30  A1L5V 21 
A1L5V C31  C22 C 0 1 N N N N N N 41.330 1.866  142.825 8.047  -1.758 -0.012 C31  A1L5V 22 
A1L5V F12  F1  F 0 1 N N N N N N 45.691 -3.609 154.010 -5.517 3.062  -0.099 F12  A1L5V 23 
A1L5V N02  N1  N 0 1 N N N N N N 45.347 1.525  153.866 -5.069 -1.739 -0.278 N02  A1L5V 24 
A1L5V N16  N2  N 0 1 N N N N N N 43.998 -3.267 151.006 -1.624 1.558  -0.820 N16  A1L5V 25 
A1L5V N22  N3  N 0 1 N N N N N N 43.750 -2.774 146.139 2.919  1.131  -0.389 N22  A1L5V 26 
A1L5V N25  N4  N 0 1 Y N N N N N 44.006 -1.372 142.603 5.867  1.219  1.710  N25  A1L5V 27 
A1L5V N26  N5  N 0 1 Y N N N N N 42.798 -0.757 145.039 4.953  -0.058 -0.512 N26  A1L5V 28 
A1L5V N32  N6  N 0 1 N N N N N N 41.829 1.250  144.029 6.976  -1.270 -0.673 N32  A1L5V 29 
A1L5V O06  O1  O 0 1 N N N N N N 45.230 3.857  154.049 -4.967 -3.944 -0.293 O06  A1L5V 30 
A1L5V O20  O2  O 0 1 N N N N N N 44.444 -4.400 147.605 1.094  0.978  -1.692 O20  A1L5V 31 
A1L5V O29  O3  O 0 1 N N N N N N 43.028 0.606  141.665 7.866  0.031  1.579  O29  A1L5V 32 
A1L5V O33  O4  O 0 1 N N N N N N 40.646 2.886  142.874 8.787  -2.552 -0.554 O33  A1L5V 33 
A1L5V O34  O5  O 0 1 N N N N N N 44.557 -4.830 145.365 2.836  -0.403 -2.029 O34  A1L5V 34 
A1L5V H013 H1  H 0 0 N N N N N N 45.076 0.778  151.853 -3.577 -2.892 -1.198 H013 A1L5V 35 
A1L5V H011 H2  H 0 0 N N N N N N 44.132 2.258  152.232 -3.977 -1.372 -2.032 H011 A1L5V 36 
A1L5V H012 H3  H 0 0 N N N N N N 45.903 2.369  151.952 -3.024 -1.339 -0.529 H012 A1L5V 37 
A1L5V H041 H4  H 0 0 N N N N N N 45.664 3.604  156.680 -7.123 -4.077 1.072  H041 A1L5V 38 
A1L5V H051 H5  H 0 0 N N N N N N 45.964 1.453  157.773 -8.328 -2.065 1.789  H051 A1L5V 39 
A1L5V H091 H6  H 0 0 N N N N N N 46.124 -1.102 157.710 -8.498 0.333  1.845  H091 A1L5V 40 
A1L5V H101 H7  H 0 0 N N N N N N 46.070 -3.300 156.559 -7.684 2.574  1.282  H101 A1L5V 41 
A1L5V H142 H8  H 0 0 N N N N N N 45.425 -0.535 151.776 -3.810 0.281  -1.725 H142 A1L5V 42 
A1L5V H141 H9  H 0 0 N N N N N N 46.059 -2.205 151.969 -4.177 2.011  -1.531 H141 A1L5V 43 
A1L5V H151 H10 H 0 0 N N N N N N 43.357 -2.351 152.807 -3.035 2.007  0.670  H151 A1L5V 44 
A1L5V H152 H11 H 0 0 N N N N N N 43.339 -1.284 151.363 -2.668 0.276  0.476  H152 A1L5V 45 
A1L5V H172 H12 H 0 0 N N N N N N 44.623 -1.840 149.588 -0.283 0.769  0.591  H172 A1L5V 46 
A1L5V H171 H13 H 0 0 N N N N N N 45.584 -3.357 149.623 -0.650 2.500  0.785  H171 A1L5V 47 
A1L5V H181 H14 H 0 0 N N N N N N 42.812 -3.956 148.843 0.608  2.990  -1.317 H181 A1L5V 48 
A1L5V H192 H15 H 0 0 N N N N N N 42.286 -2.163 147.526 2.476  3.158  0.024  H192 A1L5V 49 
A1L5V H191 H16 H 0 0 N N N N N N 43.913 -1.440 147.762 1.761  1.977  1.167  H191 A1L5V 50 
A1L5V H241 H17 H 0 0 N N N N N N 44.796 -3.081 143.607 4.042  2.223  1.733  H241 A1L5V 51 
A1L5V H302 H18 H 0 0 N N N N N N 41.709 1.899  140.676 7.794  -1.969 2.098  H302 A1L5V 52 
A1L5V H301 H19 H 0 0 N N N N N N 40.983 0.369  141.275 9.391  -1.363 1.598  H301 A1L5V 53 
A1L5V H161 H20 H 0 0 N N N N N N 44.583 -3.948 151.448 -1.448 0.872  -1.539 H161 A1L5V 54 
A1L5V H321 H22 H 0 0 N N N N N N 41.620 1.655  144.919 6.777  -1.566 -1.575 H321 A1L5V 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 
A1L5V N02 C01  SING N N 1  
A1L5V C05 C04  DOUB N N 2  
A1L5V C04 C03  SING N N 3  
A1L5V O06 C03  DOUB N N 4  
A1L5V C03 N02  SING N N 5  
A1L5V C07 N02  SING N N 6  
A1L5V C09 C08  DOUB Y N 7  
A1L5V C10 C09  SING Y N 8  
A1L5V C11 C10  DOUB Y N 9  
A1L5V F12 C11  SING N N 10 
A1L5V C08 C07  SING Y N 11 
A1L5V C13 C07  DOUB Y N 12 
A1L5V C14 C13  SING N N 13 
A1L5V C15 C14  SING N N 14 
A1L5V N16 C15  SING N N 15 
A1L5V C17 N16  SING N N 16 
A1L5V C18 C17  SING N N 17 
A1L5V C19 C18  SING N N 18 
A1L5V O20 C18  SING N N 19 
A1L5V C21 O20  SING N N 20 
A1L5V C23 N22  SING N N 21 
A1L5V N25 C24  DOUB Y N 22 
A1L5V C24 C23  SING Y N 23 
A1L5V N26 C23  DOUB Y N 24 
A1L5V C27 N26  SING Y N 25 
A1L5V C28 C27  DOUB Y N 26 
A1L5V O29 C28  SING N N 27 
A1L5V C30 O29  SING N N 28 
A1L5V C31 C30  SING N N 29 
A1L5V N32 C31  SING N N 30 
A1L5V O33 C31  DOUB N N 31 
A1L5V N22 C21  SING N N 32 
A1L5V O34 C21  DOUB N N 33 
A1L5V C05 C08  SING N N 34 
A1L5V C11 C13  SING Y N 35 
A1L5V C19 N22  SING N N 36 
A1L5V N25 C28  SING Y N 37 
A1L5V C27 N32  SING N N 38 
A1L5V C01 H013 SING N N 39 
A1L5V C01 H011 SING N N 40 
A1L5V C01 H012 SING N N 41 
A1L5V C04 H041 SING N N 42 
A1L5V C05 H051 SING N N 43 
A1L5V C09 H091 SING N N 44 
A1L5V C10 H101 SING N N 45 
A1L5V C14 H142 SING N N 46 
A1L5V C14 H141 SING N N 47 
A1L5V C15 H151 SING N N 48 
A1L5V C15 H152 SING N N 49 
A1L5V C17 H172 SING N N 50 
A1L5V C17 H171 SING N N 51 
A1L5V C18 H181 SING N N 52 
A1L5V C19 H192 SING N N 53 
A1L5V C19 H191 SING N N 54 
A1L5V C24 H241 SING N N 55 
A1L5V C30 H302 SING N N 56 
A1L5V C30 H301 SING N N 57 
A1L5V N16 H161 SING N N 58 
A1L5V N32 H321 SING N N 59 
# 
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 
A1L5V InChI            InChI                1.06  "InChI=1S/C22H21FN6O5/c1-28-18(31)5-3-12-2-4-15(23)14(19(12)28)6-7-24-8-13-10-29(22(32)34-13)16-9-25-21-20(26-16)27-17(30)11-33-21/h2-5,9,13,24H,6-8,10-11H2,1H3,(H,26,27,30)" 
A1L5V InChIKey         InChI                1.06  MKICNOUBIXXGPQ-UHFFFAOYSA-N                                                                                                                                                    
A1L5V SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)C=Cc2ccc(F)c(CCNC[C@H]3CN(C(=O)O3)c4cnc5OCC(=O)Nc5n4)c12"                                                                                                             
A1L5V SMILES           CACTVS               3.385 "CN1C(=O)C=Cc2ccc(F)c(CCNC[CH]3CN(C(=O)O3)c4cnc5OCC(=O)Nc5n4)c12"                                                                                                              
A1L5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2c(ccc(c2CCNC[C@H]3CN(C(=O)O3)c4cnc5c(n4)NC(=O)CO5)F)C=CC1=O"                                                                                                             
A1L5V SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2c(ccc(c2CCNCC3CN(C(=O)O3)c4cnc5c(n4)NC(=O)CO5)F)C=CC1=O"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1L5V 
_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        "6-[(5~{S})-5-[[2-(7-fluoranyl-1-methyl-2-oxidanylidene-quinolin-8-yl)ethylamino]methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-4~{H}-pyrazino[2,3-b][1,4]oxazin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L5V "Create component"  2024-11-13 PDBJ 
A1L5V "Modify descriptor" 2025-03-11 PDBJ 
A1L5V "Initial release"   2025-11-12 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L5V 
_pdbx_chem_comp_synonyms.name         BWC0977 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
