data_A1L7A
# 
_chem_comp.id                                    A1L7A 
_chem_comp.name                                  "(2~{R})-7-fluoranyl-2-oxidanyl-3-oxidanylidene-4-prop-2-ynyl-1,4-benzoxazine-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H8 F N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-07 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        265.194 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L7A 
_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        9L8R 
_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 
A1L7A C10  C1  C 0 1 Y N N N N N 40.399 -11.549 -10.159 -2.116 1.016  -0.817 C10  A1L7A 1  
A1L7A C11  C2  C 0 1 Y N N N N N 40.758 -12.893 -10.407 -0.851 0.492  -0.621 C11  A1L7A 2  
A1L7A C01  C3  C 0 1 N N N N N N 42.772 -16.361 -6.870  0.831  -4.275 -0.927 C01  A1L7A 3  
A1L7A C02  C4  C 0 1 N N N N N N 42.940 -16.107 -7.985  0.817  -3.468 -0.074 C02  A1L7A 4  
A1L7A C03  C5  C 0 1 N N N N N N 43.128 -15.806 -9.449  0.799  -2.457 0.996  C03  A1L7A 5  
A1L7A C05  C6  C 0 1 Y N N N N N 41.854 -13.450 -9.795  -0.676 -0.606 0.220  C05  A1L7A 6  
A1L7A C06  C7  C 0 1 Y N N N N N 42.499 -12.569 -8.968  -1.768 -1.170 0.859  C06  A1L7A 7  
A1L7A C07  C8  C 0 1 Y N N N N N 42.190 -11.251 -8.667  -3.030 -0.642 0.660  C07  A1L7A 8  
A1L7A C08  C9  C 0 1 Y N N N N N 41.086 -10.709 -9.286  -3.205 0.448  -0.176 C08  A1L7A 9  
A1L7A C13  C10 C 0 1 N N R N N N 40.948 -14.577 -12.082 1.469  0.996  -0.527 C13  A1L7A 10 
A1L7A C15  C11 C 0 1 N N N N N N 41.931 -13.687 -12.895 1.437  2.000  0.596  C15  A1L7A 11 
A1L7A C18  C12 C 0 1 N N N N N N 41.829 -15.481 -11.274 1.679  -0.385 0.039  C18  A1L7A 12 
A1L7A F09  F1  F 0 1 N N N N N N 40.723 -9.405  -9.013  -4.440 0.962  -0.363 F09  A1L7A 13 
A1L7A N04  N1  N 0 1 N N N N N N 42.260 -14.852 -10.104 0.613  -1.128 0.408  N04  A1L7A 14 
A1L7A O12  O1  O 0 1 N N N N N N 40.036 -13.765 -11.325 0.229  1.039  -1.240 O12  A1L7A 15 
A1L7A O14  O2  O 0 1 N N N N N N 40.257 -15.490 -12.892 2.540  1.312  -1.418 O14  A1L7A 16 
A1L7A O16  O3  O 0 1 N N N N N N 42.782 -12.910 -12.354 2.191  2.944  0.583  O16  A1L7A 17 
A1L7A O17  O4  O 0 1 N N N N N N 41.901 -13.750 -14.150 0.572  1.845  1.610  O17  A1L7A 18 
A1L7A O19  O5  O 0 1 N N N N N N 42.129 -16.597 -11.604 2.802  -0.828 0.163  O19  A1L7A 19 
A1L7A H101 H1  H 0 0 N N N N N N 39.540 -11.149 -10.678 -2.254 1.869  -1.465 H101 A1L7A 20 
A1L7A H011 H2  H 0 0 N N N N N N 42.618 -16.594 -5.847  0.844  -4.996 -1.690 H011 A1L7A 21 
A1L7A H031 H3  H 0 0 N N N N N N 44.157 -15.435 -9.568  -0.021 -2.669 1.682  H031 A1L7A 22 
A1L7A H032 H4  H 0 0 N N N N N N 43.017 -16.759 -9.987  1.744  -2.485 1.538  H032 A1L7A 23 
A1L7A H061 H5  H 0 0 N N N N N N 43.379 -12.959 -8.478  -1.633 -2.021 1.511  H061 A1L7A 24 
A1L7A H071 H6  H 0 0 N N N N N N 42.789 -10.675 -7.977  -3.882 -1.081 1.157  H071 A1L7A 25 
A1L7A H141 H7  H 0 0 N N N N N N 40.638 -16.354 -12.792 2.473  2.189  -1.820 H141 A1L7A 26 
A1L7A H1   H8  H 0 1 N N N N N N 42.561 -13.170 -14.512 0.589  2.514  2.308  H1   A1L7A 27 
# 
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 
A1L7A C02 C01  TRIP N N 1  
A1L7A C03 C02  SING N N 2  
A1L7A N04 C03  SING N N 3  
A1L7A C05 N04  SING N N 4  
A1L7A C06 C05  DOUB Y N 5  
A1L7A C07 C06  SING Y N 6  
A1L7A C08 C07  DOUB Y N 7  
A1L7A F09 C08  SING N N 8  
A1L7A C10 C08  SING Y N 9  
A1L7A C11 C10  DOUB Y N 10 
A1L7A O12 C11  SING N N 11 
A1L7A C13 O12  SING N N 12 
A1L7A O14 C13  SING N N 13 
A1L7A O16 C15  DOUB N N 14 
A1L7A O17 C15  SING N N 15 
A1L7A C15 C13  SING N N 16 
A1L7A C18 C13  SING N N 17 
A1L7A O19 C18  DOUB N N 18 
A1L7A N04 C18  SING N N 19 
A1L7A C05 C11  SING Y N 20 
A1L7A C10 H101 SING N N 21 
A1L7A C01 H011 SING N N 22 
A1L7A C03 H031 SING N N 23 
A1L7A C03 H032 SING N N 24 
A1L7A C06 H061 SING N N 25 
A1L7A C07 H071 SING N N 26 
A1L7A O14 H141 SING N N 27 
A1L7A O17 H1   SING N N 28 
# 
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 
A1L7A InChI            InChI                1.06  "InChI=1S/C12H8FNO5/c1-2-5-14-8-4-3-7(13)6-9(8)19-12(18,10(14)15)11(16)17/h1,3-4,6,18H,5H2,(H,16,17)/t12-/m1/s1" 
A1L7A InChIKey         InChI                1.06  WTUVRXLEVFSMKU-GFCCVEGCSA-N                                                                                      
A1L7A SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@]1(O)Oc2cc(F)ccc2N(CC#C)C1=O"                                                                          
A1L7A SMILES           CACTVS               3.385 "OC(=O)[C]1(O)Oc2cc(F)ccc2N(CC#C)C1=O"                                                                           
A1L7A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCN1c2ccc(cc2O[C@](C1=O)(C(=O)O)O)F"                                                                          
A1L7A SMILES           "OpenEye OEToolkits" 2.0.7 "C#CCN1c2ccc(cc2OC(C1=O)(C(=O)O)O)F"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L7A 
_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        "(2~{R})-7-fluoranyl-2-oxidanyl-3-oxidanylidene-4-prop-2-ynyl-1,4-benzoxazine-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L7A "Create component" 2025-01-07 PDBJ 
A1L7A "Initial release"  2025-06-04 RCSB 
# 
