data_A1BZM
# 
_chem_comp.id                                    A1BZM 
_chem_comp.name                                  "5-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-10 
_chem_comp.pdbx_modified_date                    2025-10-01 
_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                        264.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BZM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9N6O 
_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 
A1BZM C02  C1  C 0 1 N N N N N N 9.403  18.499 -40.072 2.909  -1.219 -0.186 C02  A1BZM 1  
A1BZM C04  C2  C 0 1 N N N N N N 7.197  19.735 -39.450 3.518  1.018  0.198  C04  A1BZM 2  
A1BZM C07  C3  C 0 1 N N N N N N 9.435  20.788 -38.714 1.255  0.570  0.650  C07  A1BZM 3  
A1BZM C09  C4  C 0 1 N N N N N N 10.177 19.652 -39.448 1.497  -0.872 0.246  C09  A1BZM 4  
A1BZM C10  C5  C 0 1 N N N N N N 11.516 19.374 -38.731 0.550  -1.208 -0.908 C10  A1BZM 5  
A1BZM N03  N1  N 0 1 N N N N N N 7.950  18.659 -40.093 3.826  -0.229 -0.176 N03  A1BZM 6  
A1BZM N06  N2  N 0 1 N N N N N N 7.978  20.761 -38.789 2.304  1.418  0.594  N06  A1BZM 7  
A1BZM O01  O1  O 0 1 N N N N N N 9.949  17.617 -40.649 3.204  -2.346 -0.523 O01  A1BZM 8  
A1BZM O05  O2  O 0 1 N N N N N N 6.004  19.759 -39.482 4.405  1.848  0.178  O05  A1BZM 9  
A1BZM O08  O3  O 0 1 N N N N N N 9.998  21.680 -38.144 0.161  0.947  1.011  O08  A1BZM 10 
A1BZM H091 H1  H 0 0 N N N N N N 10.529 20.180 -40.347 1.235  -1.507 1.092  H091 A1BZM 11 
A1BZM H1   H2  H 0 1 N N N N N N 12.143 18.698 -39.331 0.770  -0.563 -1.758 H1   A1BZM 12 
A1BZM H101 H3  H 0 0 N N N N N N 12.059 20.313 -38.548 0.685  -2.250 -1.197 H101 A1BZM 13 
A1BZM H031 H5  H 0 0 N N N N N N 7.424  17.971 -40.592 4.736  -0.427 -0.449 H031 A1BZM 14 
A1BZM H061 H6  H 0 0 N N N N N N 7.480  21.509 -38.350 2.174  2.345  0.849  H061 A1BZM 15 
A1BZM C1   C6  C 0 1 Y N N N N N ?      ?      ?       -0.875 -0.990 -0.468 C1   A1BZM 16 
A1BZM C2   C7  C 0 1 Y N N N N N ?      ?      ?       -1.470 0.246  -0.644 C2   A1BZM 17 
A1BZM C3   C8  C 0 1 Y N N N N N ?      ?      ?       -2.780 0.448  -0.241 C3   A1BZM 18 
A1BZM C4   C9  C 0 1 Y N N N N N ?      ?      ?       -3.494 -0.595 0.342  C4   A1BZM 19 
A1BZM C5   C10 C 0 1 Y N N N N N ?      ?      ?       -2.892 -1.830 0.516  C5   A1BZM 20 
A1BZM C6   C11 C 0 1 Y N N N N N ?      ?      ?       -1.586 -2.027 0.106  C6   A1BZM 21 
A1BZM O1   O4  O 0 1 N N N N N N ?      ?      ?       -3.366 1.663  -0.413 O1   A1BZM 22 
A1BZM C8   C12 C 0 1 N N N N N N ?      ?      ?       -2.573 2.686  -1.018 C8   A1BZM 23 
A1BZM O2   O5  O 0 1 N N N N N N ?      ?      ?       -4.780 -0.401 0.740  O2   A1BZM 24 
A1BZM H2   H12 H 0 1 N N N N N N ?      ?      ?       -0.914 1.054  -1.097 H2   A1BZM 25 
A1BZM H3   H7  H 0 1 N N N N N N ?      ?      ?       -3.444 -2.641 0.968  H3   A1BZM 26 
A1BZM H4   H4  H 0 1 N N N N N N ?      ?      ?       -1.118 -2.990 0.242  H4   A1BZM 27 
A1BZM H5   H9  H 0 1 N N N N N N ?      ?      ?       -3.160 3.602  -1.096 H5   A1BZM 28 
A1BZM H6   H10 H 0 1 N N N N N N ?      ?      ?       -1.691 2.871  -0.405 H6   A1BZM 29 
A1BZM H7   H11 H 0 1 N N N N N N ?      ?      ?       -2.264 2.366  -2.013 H7   A1BZM 30 
A1BZM H8   H8  H 0 1 N N N N N N ?      ?      ?       -5.437 -0.596 0.058  H8   A1BZM 31 
# 
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 
A1BZM O01 C02  DOUB N N 1  
A1BZM N03 C02  SING N N 2  
A1BZM N03 C04  SING N N 3  
A1BZM C02 C09  SING N N 4  
A1BZM O05 C04  DOUB N N 5  
A1BZM C04 N06  SING N N 6  
A1BZM C09 C10  SING N N 7  
A1BZM C09 C07  SING N N 8  
A1BZM N06 C07  SING N N 9  
A1BZM C07 O08  DOUB N N 10 
A1BZM C09 H091 SING N N 11 
A1BZM C10 H1   SING N N 12 
A1BZM C10 H101 SING N N 13 
A1BZM N03 H031 SING N N 14 
A1BZM N06 H061 SING N N 15 
A1BZM C10 C1   SING N N 16 
A1BZM C1  C2   SING Y N 17 
A1BZM C2  C3   DOUB Y N 18 
A1BZM C3  C4   SING Y N 19 
A1BZM C4  C5   DOUB Y N 20 
A1BZM C5  C6   SING Y N 21 
A1BZM C6  C1   DOUB Y N 22 
A1BZM C3  O1   SING N N 23 
A1BZM O1  C8   SING N N 24 
A1BZM C4  O2   SING N N 25 
A1BZM C2  H2   SING N N 26 
A1BZM C5  H3   SING N N 27 
A1BZM C6  H4   SING N N 28 
A1BZM C8  H5   SING N N 29 
A1BZM C8  H6   SING N N 30 
A1BZM C8  H7   SING N N 31 
A1BZM O2  H8   SING N N 32 
# 
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 
A1BZM SMILES           ACDLabs              14.52   "O=C1NC(=O)NC(=O)C1Cc1ccc(O)c(OC)c1"                                                                                
A1BZM InChI            InChI                1.06    "InChI=1S/C12H12N2O5/c1-19-9-5-6(2-3-8(9)15)4-7-10(16)13-12(18)14-11(7)17/h2-3,5,7,15H,4H2,1H3,(H2,13,14,16,17,18)" 
A1BZM InChIKey         InChI                1.06    NMORDWBHFQWWLA-UHFFFAOYSA-N                                                                                         
A1BZM SMILES_CANONICAL CACTVS               3.385   "COc1cc(CC2C(=O)NC(=O)NC2=O)ccc1O"                                                                                  
A1BZM SMILES           CACTVS               3.385   "COc1cc(CC2C(=O)NC(=O)NC2=O)ccc1O"                                                                                  
A1BZM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cc(ccc1O)CC2C(=O)NC(=O)NC2=O"                                                                                  
A1BZM SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cc(ccc1O)CC2C(=O)NC(=O)NC2=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 
A1BZM "SYSTEMATIC NAME" ACDLabs              14.52   "5-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione"   
A1BZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[(3-methoxy-4-oxidanyl-phenyl)methyl]-1,3-diazinane-2,4,6-trione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BZM "Create component"         2025-03-10 RCSB 
A1BZM "Modify PCM"               2025-03-10 RCSB 
A1BZM "Initial release"          2025-07-23 RCSB 
A1BZM "Modify component atom id" 2025-10-01 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BZM 
_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               C10 
_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      ? 
# 
