data_A1BQZ
# 
_chem_comp.id                                    A1BQZ 
_chem_comp.name                                  "6-propanoyl-2H-1,4-benzoxazin-3(4H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        205.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQZ 
_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        7HZJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1BQZ C4  C1  C 0 1 Y N N N N N 10.241 9.328  23.487 1.170  1.457  0.038  C4  A1BQZ 1  
A1BQZ C5  C2  C 0 1 Y N N N N N 9.151  9.493  24.321 -0.123 1.932  0.086  C5  A1BQZ 2  
A1BQZ C6  C3  C 0 1 Y N N N N N 9.057  10.632 25.098 -1.188 1.044  0.134  C6  A1BQZ 3  
A1BQZ C7  C4  C 0 1 N N N N N N 7.665  12.009 26.467 -3.459 0.707  -0.471 C7  A1BQZ 4  
A1BQZ C8  C5  C 0 1 N N N N N N 8.784  13.067 26.518 -3.282 -0.739 -0.086 C8  A1BQZ 5  
A1BQZ C10 C6  C 0 1 Y N N N N N 11.139 11.453 24.192 0.336  -0.818 0.075  C10 A1BQZ 6  
A1BQZ N   N1  N 0 1 N N N N N N 9.887  12.777 25.802 -2.046 -1.214 0.185  N   A1BQZ 7  
A1BQZ C   C7  C 0 1 N N N N N N 14.283 11.080 21.157 5.260  -0.241 -0.115 C   A1BQZ 8  
A1BQZ O   O1  O 0 1 N N N N N N 12.371 9.141  21.706 2.997  -1.622 -0.025 O   A1BQZ 9  
A1BQZ C1  C8  C 0 1 N N N N N N 13.506 11.056 22.459 3.945  0.539  -0.067 C1  A1BQZ 10 
A1BQZ C2  C9  C 0 1 N N N N N N 12.372 10.087 22.472 2.790  -0.427 -0.020 C2  A1BQZ 11 
A1BQZ C3  C10 C 0 1 Y N N N N N 11.235 10.302 23.410 1.412  0.079  0.032  C3  A1BQZ 12 
A1BQZ C9  C11 C 0 1 Y N N N N N 10.045 11.623 25.035 -0.955 -0.334 0.135  C9  A1BQZ 13 
A1BQZ O1  O2  O 0 1 N N N N N N 7.983  10.711 25.952 -2.466 1.503  0.181  O1  A1BQZ 14 
A1BQZ O2  O3  O 0 1 N N N N N N 8.693  14.117 27.145 -4.244 -1.474 -0.020 O2  A1BQZ 15 
A1BQZ H5  H1  H 0 1 N N N N N N 10.323 8.433  22.888 1.997  2.150  0.001  H5  A1BQZ 16 
A1BQZ H6  H2  H 0 1 N N N N N N 8.380  8.738  24.365 -0.307 2.996  0.087  H6  A1BQZ 17 
A1BQZ H8  H3  H 0 1 N N N N N N 6.857  12.419 25.843 -3.356 0.811  -1.551 H8  A1BQZ 18 
A1BQZ H7  H4  H 0 1 N N N N N N 7.300  11.871 27.495 -4.450 1.045  -0.167 H7  A1BQZ 19 
A1BQZ H10 H5  H 0 1 N N N N N N 11.910 12.208 24.143 0.517  -1.883 0.075  H10 A1BQZ 20 
A1BQZ H9  H6  H 0 1 N N N N N N 10.642 13.432 25.822 -1.916 -2.148 0.411  H9  A1BQZ 21 
A1BQZ H2  H7  H 0 1 N N N N N N 15.097 11.816 21.229 5.277  -0.870 -1.005 H2  A1BQZ 22 
A1BQZ H   H8  H 0 1 N N N N N N 14.706 10.083 20.964 6.096  0.458  -0.149 H   A1BQZ 23 
A1BQZ H1  H9  H 0 1 N N N N N N 13.609 11.358 20.333 5.345  -0.866 0.773  H1  A1BQZ 24 
A1BQZ H3  H10 H 0 1 N N N N N N 14.199 10.788 23.270 3.929  1.168  0.823  H3  A1BQZ 25 
A1BQZ H4  H11 H 0 1 N N N N N N 13.102 12.063 22.639 3.861  1.164  -0.955 H4  A1BQZ 26 
# 
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 
A1BQZ C   C1  SING N N 1  
A1BQZ C1  C2  SING N N 2  
A1BQZ O   C2  DOUB N N 3  
A1BQZ C2  C3  SING N N 4  
A1BQZ C3  C4  DOUB Y N 5  
A1BQZ C4  C5  SING Y N 6  
A1BQZ C5  C6  DOUB Y N 7  
A1BQZ C6  O1  SING N N 8  
A1BQZ O1  C7  SING N N 9  
A1BQZ C7  C8  SING N N 10 
A1BQZ C8  O2  DOUB N N 11 
A1BQZ N   C8  SING N N 12 
A1BQZ C9  N   SING N N 13 
A1BQZ C6  C9  SING Y N 14 
A1BQZ C10 C9  DOUB Y N 15 
A1BQZ C3  C10 SING Y N 16 
A1BQZ C4  H5  SING N N 17 
A1BQZ C5  H6  SING N N 18 
A1BQZ C7  H8  SING N N 19 
A1BQZ C7  H7  SING N N 20 
A1BQZ C10 H10 SING N N 21 
A1BQZ N   H9  SING N N 22 
A1BQZ C   H2  SING N N 23 
A1BQZ C   H   SING N N 24 
A1BQZ C   H1  SING N N 25 
A1BQZ C1  H3  SING N N 26 
A1BQZ C1  H4  SING N N 27 
# 
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 
A1BQZ SMILES           ACDLabs              14.52   "CCC(=O)c1ccc2OCC(=O)Nc2c1"                                                              
A1BQZ InChI            InChI                1.06    "InChI=1S/C11H11NO3/c1-2-9(13)7-3-4-10-8(5-7)12-11(14)6-15-10/h3-5H,2,6H2,1H3,(H,12,14)" 
A1BQZ InChIKey         InChI                1.06    SGXMEUBMGXFRJY-UHFFFAOYSA-N                                                              
A1BQZ SMILES_CANONICAL CACTVS               3.385   "CCC(=O)c1ccc2OCC(=O)Nc2c1"                                                              
A1BQZ SMILES           CACTVS               3.385   "CCC(=O)c1ccc2OCC(=O)Nc2c1"                                                              
A1BQZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)c1ccc2c(c1)NC(=O)CO2"                                                            
A1BQZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)c1ccc2c(c1)NC(=O)CO2"                                                            
# 
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 
A1BQZ "SYSTEMATIC NAME" ACDLabs              14.52   "6-propanoyl-2H-1,4-benzoxazin-3(4H)-one" 
A1BQZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-propanoyl-4~{H}-1,4-benzoxazin-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 
A1BQZ "Create component" 2025-01-14 RCSB 
A1BQZ "Modify PCM"       2025-02-06 RCSB 
A1BQZ "Initial release"  2025-02-12 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BQZ 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
