data_A1JH9
# 
_chem_comp.id                                    A1JH9 
_chem_comp.name                                  "6-methoxy-3,4-dihydro-2~{H}-1,4-benzoxazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-25 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        165.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JH9 
_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        9RQ2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JH9 C4  C1  C 0 1 Y N N N N N 16.341 27.995 23.403 1.560  1.083  0.041  C4  A1JH9 1  
A1JH9 C5  C2  C 0 1 Y N N N N N 15.729 27.067 24.226 0.280  1.606  0.069  C5  A1JH9 2  
A1JH9 C6  C3  C 0 1 Y N N N N N 14.428 27.279 24.646 -0.817 0.759  0.048  C6  A1JH9 3  
A1JH9 C8  C4  C 0 1 N N N N N N 12.442 26.398 25.597 -3.149 0.463  -0.375 C8  A1JH9 4  
A1JH9 C3  C5  C 0 1 Y N N N N N 15.652 29.130 23.004 1.753  -0.289 -0.014 C3  A1JH9 5  
A1JH9 C9  C6  C 0 1 N N N N N N 11.936 27.798 25.757 -3.047 -0.913 0.312  C9  A1JH9 6  
A1JH9 C11 C7  C 0 1 Y N N N N N 13.726 28.420 24.248 -0.623 -0.619 -0.004 C11 A1JH9 7  
A1JH9 C12 C8  C 0 1 Y N N N N N 14.340 29.341 23.406 0.660  -1.141 -0.042 C12 A1JH9 8  
A1JH9 C1  C9  C 0 1 N N N N N N 15.583 31.181 21.768 4.093  0.139  -0.008 C1  A1JH9 9  
A1JH9 N10 N1  N 0 1 N N N N N N 12.440 28.622 24.677 -1.733 -1.478 -0.039 N10 A1JH9 10 
A1JH9 O2  O1  O 0 1 N N N N N N 16.313 30.027 22.203 3.014  -0.798 -0.040 O2  A1JH9 11 
A1JH9 O7  O2  O 0 1 N N N N N N 13.876 26.357 25.499 -2.072 1.284  0.081  O7  A1JH9 12 
A1JH9 H4  H1  H 0 1 N N N N N N 17.356 27.835 23.071 2.412  1.747  0.058  H4  A1JH9 13 
A1JH9 H5  H2  H 0 1 N N N N N N 16.264 26.182 24.539 0.135  2.675  0.107  H5  A1JH9 14 
A1JH9 H8B H3  H 0 1 N N N N N N 12.010 25.965 24.683 -3.090 0.337  -1.456 H8B A1JH9 15 
A1JH9 H8A H4  H 0 1 N N N N N N 12.127 25.804 26.468 -4.098 0.933  -0.113 H8A A1JH9 16 
A1JH9 H9A H5  H 0 1 N N N N N N 10.836 27.795 25.733 -3.126 -0.794 1.393  H9A A1JH9 17 
A1JH9 H9B H6  H 0 1 N N N N N N 12.281 28.204 26.719 -3.842 -1.566 -0.048 H9B A1JH9 18 
A1JH9 H12 H7  H 0 1 N N N N N N 13.801 30.213 23.068 0.808  -2.211 -0.080 H12 A1JH9 19 
A1JH9 H1B H8  H 0 1 N N N N N N 16.230 31.809 21.138 5.041  -0.398 -0.034 H1B A1JH9 20 
A1JH9 H1C H9  H 0 1 N N N N N N 14.705 30.862 21.188 4.026  0.799  -0.873 H1C A1JH9 21 
A1JH9 H1A H10 H 0 1 N N N N N N 15.254 31.758 22.645 4.035  0.730  0.906  H1A A1JH9 22 
A1JH9 H10 H11 H 0 1 N N N N N N 11.840 28.478 23.890 -1.637 -2.411 -0.285 H10 A1JH9 23 
# 
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 
A1JH9 C1  O2  SING N N 1  
A1JH9 O2  C3  SING N N 2  
A1JH9 C3  C4  DOUB Y N 3  
A1JH9 C4  C5  SING Y N 4  
A1JH9 C5  C6  DOUB Y N 5  
A1JH9 C6  O7  SING N N 6  
A1JH9 O7  C8  SING N N 7  
A1JH9 C8  C9  SING N N 8  
A1JH9 C9  N10 SING N N 9  
A1JH9 N10 C11 SING N N 10 
A1JH9 C11 C12 DOUB Y N 11 
A1JH9 C12 C3  SING Y N 12 
A1JH9 C11 C6  SING Y N 13 
A1JH9 C4  H4  SING N N 14 
A1JH9 C5  H5  SING N N 15 
A1JH9 C8  H8B SING N N 16 
A1JH9 C8  H8A SING N N 17 
A1JH9 C9  H9A SING N N 18 
A1JH9 C9  H9B SING N N 19 
A1JH9 C12 H12 SING N N 20 
A1JH9 C1  H1B SING N N 21 
A1JH9 C1  H1C SING N N 22 
A1JH9 C1  H1A SING N N 23 
A1JH9 N10 H10 SING N N 24 
# 
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 
A1JH9 InChI            InChI                1.06  "InChI=1S/C9H11NO2/c1-11-7-2-3-9-8(6-7)10-4-5-12-9/h2-3,6,10H,4-5H2,1H3" 
A1JH9 InChIKey         InChI                1.06  XLJYIYIBJUWRLF-UHFFFAOYSA-N                                              
A1JH9 SMILES_CANONICAL CACTVS               3.385 COc1ccc2OCCNc2c1                                                         
A1JH9 SMILES           CACTVS               3.385 COc1ccc2OCCNc2c1                                                         
A1JH9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)NCCO2"                                                     
A1JH9 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)NCCO2"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1JH9 
_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-methoxy-3,4-dihydro-2~{H}-1,4-benzoxazine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JH9 "Create component" 2025-06-25 PDBE 
A1JH9 "Initial release"  2025-10-15 RCSB 
# 
