data_A1BCB
# 
_chem_comp.id                                    A1BCB 
_chem_comp.name                                  "ethyl (2R)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-03 
_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                        249.262 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BCB 
_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        9DSX 
_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 
A1BCB C10 C1  C 0 1 N N N N N N -11.519 7.979 -62.870 1.932  0.158  0.145  C10 A1BCB 1  
A1BCB C13 C2  C 0 1 N N N N N N -10.430 8.889 -61.003 4.155  0.388  0.974  C13 A1BCB 2  
A1BCB C15 C3  C 0 1 Y N N N N N -13.538 6.068 -64.993 -1.562 0.414  -0.168 C15 A1BCB 3  
A1BCB C17 C4  C 0 1 Y N N N N N -14.592 6.888 -67.034 -2.887 2.407  -0.238 C17 A1BCB 4  
A1BCB C01 C5  C 0 1 Y N N N N N -15.764 5.297 -65.624 -3.765 0.429  0.795  C01 A1BCB 5  
A1BCB C02 C6  C 0 1 Y N N N N N -14.659 5.293 -64.733 -2.592 -0.244 0.504  C02 A1BCB 6  
A1BCB C04 C7  C 0 1 N N N N N N -13.408 3.979 -63.159 -1.638 -2.360 -0.003 C04 A1BCB 7  
A1BCB C05 C8  C 0 1 N N N N N N -12.299 5.021 -63.113 -0.372 -1.628 -0.368 C05 A1BCB 8  
A1BCB C08 C9  C 0 1 N N R N N N -11.431 7.130 -64.140 0.833  0.446  -0.845 C08 A1BCB 9  
A1BCB C09 C10 C 0 1 N N N N N N -10.025 6.591 -64.424 1.272  -0.006 -2.240 C09 A1BCB 10 
A1BCB C14 C11 C 0 1 N N N N N N -11.054 8.669 -59.624 5.458  1.110  0.627  C14 A1BCB 11 
A1BCB C16 C12 C 0 1 Y N N N N N -13.505 6.881 -66.156 -1.713 1.739  -0.538 C16 A1BCB 12 
A1BCB C18 C13 C 0 1 Y N N N N N -15.726 6.095 -66.770 -3.908 1.755  0.428  C18 A1BCB 13 
A1BCB N07 N1  N 0 1 N N N N N N -12.416 6.057 -64.074 -0.378 -0.280 -0.456 N07 A1BCB 14 
A1BCB O03 O1  O 0 1 N N N N N N -14.690 4.457 -63.542 -2.431 -1.546 0.865  O03 A1BCB 15 
A1BCB O06 O2  O 0 1 N N N N N N -11.417 4.947 -62.323 0.649  -2.247 -0.582 O06 A1BCB 16 
A1BCB O11 O3  O 0 1 N N N N N N -12.336 8.835 -62.797 1.725  -0.578 1.080  O11 A1BCB 17 
A1BCB O12 O4  O 0 1 N N N N N N -10.660 7.753 -61.788 3.143  0.715  -0.015 O12 A1BCB 18 
A1BCB H1  H1  H 0 1 N N N N N N -9.347  9.052 -60.897 4.326  -0.689 0.976  H1  A1BCB 19 
A1BCB H2  H2  H 0 1 N N N N N N -10.888 9.768 -61.480 3.815  0.704  1.960  H2  A1BCB 20 
A1BCB H3  H3  H 0 1 N N N N N N -14.563 7.505 -67.920 -3.005 3.443  -0.522 H3  A1BCB 21 
A1BCB H4  H4  H 0 1 N N N N N N -16.630 4.686 -65.417 -4.564 -0.078 1.316  H4  A1BCB 22 
A1BCB H5  H5  H 0 1 N N N N N N -13.498 3.538 -62.155 -2.203 -2.582 -0.909 H5  A1BCB 23 
A1BCB H6  H6  H 0 1 N N N N N N -13.110 3.200 -63.877 -1.386 -3.291 0.504  H6  A1BCB 24 
A1BCB H7  H7  H 0 1 N N N N N N -11.700 7.784 -64.983 0.627  1.516  -0.858 H7  A1BCB 25 
A1BCB H8  H8  H 0 1 N N N N N N -9.312  7.428 -64.466 1.478  -1.076 -2.227 H8  A1BCB 26 
A1BCB H9  H9  H 0 1 N N N N N N -9.729  5.898 -63.623 0.477  0.202  -2.956 H9  A1BCB 27 
A1BCB H10 H10 H 0 1 N N N N N N -10.024 6.060 -65.387 2.173  0.534  -2.530 H10 A1BCB 28 
A1BCB H11 H11 H 0 1 N N N N N N -10.880 9.556 -58.997 5.798  0.793  -0.359 H11 A1BCB 29 
A1BCB H12 H12 H 0 1 N N N N N N -12.136 8.504 -59.733 5.287  2.186  0.624  H12 A1BCB 30 
A1BCB H13 H13 H 0 1 N N N N N N -10.595 7.789 -59.150 6.218  0.864  1.369  H13 A1BCB 31 
A1BCB H14 H14 H 0 1 N N N N N N -12.640 7.494 -66.362 -0.917 2.251  -1.058 H14 A1BCB 32 
A1BCB H15 H15 H 0 1 N N N N N N -16.564 6.104 -67.452 -4.822 2.282  0.660  H15 A1BCB 33 
# 
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 
A1BCB C17 C18 DOUB Y N 1  
A1BCB C17 C16 SING Y N 2  
A1BCB C18 C01 SING Y N 3  
A1BCB C16 C15 DOUB Y N 4  
A1BCB C01 C02 DOUB Y N 5  
A1BCB C15 C02 SING Y N 6  
A1BCB C15 N07 SING N N 7  
A1BCB C02 O03 SING N N 8  
A1BCB C09 C08 SING N N 9  
A1BCB C08 N07 SING N N 10 
A1BCB C08 C10 SING N N 11 
A1BCB N07 C05 SING N N 12 
A1BCB O03 C04 SING N N 13 
A1BCB C04 C05 SING N N 14 
A1BCB C05 O06 DOUB N N 15 
A1BCB C10 O11 DOUB N N 16 
A1BCB C10 O12 SING N N 17 
A1BCB O12 C13 SING N N 18 
A1BCB C13 C14 SING N N 19 
A1BCB C13 H1  SING N N 20 
A1BCB C13 H2  SING N N 21 
A1BCB C17 H3  SING N N 22 
A1BCB C01 H4  SING N N 23 
A1BCB C04 H5  SING N N 24 
A1BCB C04 H6  SING N N 25 
A1BCB C08 H7  SING N N 26 
A1BCB C09 H8  SING N N 27 
A1BCB C09 H9  SING N N 28 
A1BCB C09 H10 SING N N 29 
A1BCB C14 H11 SING N N 30 
A1BCB C14 H12 SING N N 31 
A1BCB C14 H13 SING N N 32 
A1BCB C16 H14 SING N N 33 
A1BCB C18 H15 SING N N 34 
# 
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 
A1BCB SMILES           ACDLabs              14.52 "O=C(OCC)C(C)N1c2ccccc2OCC1=O"                                                                         
A1BCB InChI            InChI                1.06  "InChI=1S/C13H15NO4/c1-3-17-13(16)9(2)14-10-6-4-5-7-11(10)18-8-12(14)15/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1" 
A1BCB InChIKey         InChI                1.06  AQGBRBQIBKNJBS-SECBINFHSA-N                                                                            
A1BCB SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)[C@@H](C)N1C(=O)COc2ccccc12"                                                                  
A1BCB SMILES           CACTVS               3.385 "CCOC(=O)[CH](C)N1C(=O)COc2ccccc12"                                                                    
A1BCB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)[C@@H](C)N1c2ccccc2OCC1=O"                                                                    
A1BCB SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)C(C)N1c2ccccc2OCC1=O"                                                                         
# 
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 
A1BCB "SYSTEMATIC NAME" ACDLabs              14.52 "ethyl (2R)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate" 
A1BCB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "ethyl (2~{R})-2-(3-oxidanylidene-1,4-benzoxazin-4-yl)propanoate"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BCB "Create component" 2024-10-03 RCSB 
A1BCB "Initial release"  2025-06-04 RCSB 
# 
