data_A1BWJ
# 
_chem_comp.id                                    A1BWJ 
_chem_comp.name                                  "5-[(3-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-11 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        234.208 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BWJ 
_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        9N68 
_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 
A1BWJ C11 C1  C 0 1 N N N N N N -13.603 19.588 -19.309 2.353  1.256  -0.075 C11 A1BWJ 1  
A1BWJ C17 C2  C 0 1 Y N N N N N -15.912 20.202 -14.117 -3.466 1.382  0.721  C17 A1BWJ 2  
A1BWJ C18 C3  C 0 1 Y N N N N N -17.072 20.917 -14.364 -3.987 0.144  0.396  C18 A1BWJ 3  
A1BWJ C15 C4  C 0 1 Y N N N N N -15.018 20.926 -16.235 -1.410 0.808  -0.367 C15 A1BWJ 4  
A1BWJ C16 C5  C 0 1 Y N N N N N -14.895 20.209 -15.057 -2.180 1.715  0.338  C16 A1BWJ 5  
A1BWJ C19 C6  C 0 1 Y N N N N N -17.204 21.635 -15.545 -3.216 -0.767 -0.312 C19 A1BWJ 6  
A1BWJ C05 C7  C 0 1 N N N N N N -13.851 20.853 -17.239 -0.009 1.174  -0.783 C05 A1BWJ 7  
A1BWJ C06 C8  C 0 1 N N N N N N -14.365 20.735 -18.700 0.973  0.764  0.317  C06 A1BWJ 8  
A1BWJ C07 C9  C 0 1 N N N N N N -14.857 21.912 -19.542 0.833  -0.729 0.542  C07 A1BWJ 9  
A1BWJ C09 C10 C 0 1 N N N N N N -14.099 20.542 -21.636 3.114  -0.965 0.029  C09 A1BWJ 10 
A1BWJ C21 C11 C 0 1 Y N N N N N -16.178 21.630 -16.489 -1.924 -0.432 -0.690 C21 A1BWJ 11 
A1BWJ N08 N1  N 0 1 N N N N N N -14.758 21.618 -20.943 1.935  -1.492 0.377  N08 A1BWJ 12 
A1BWJ N10 N2  N 0 1 N N N N N N -13.566 19.562 -20.748 3.333  0.336  -0.197 N10 A1BWJ 13 
A1BWJ O12 O1  O 0 1 N N N N N N -13.140 18.723 -18.647 2.568  2.432  -0.277 O12 A1BWJ 14 
A1BWJ O13 O2  O 0 1 N N N N N N -14.039 20.481 -22.820 4.054  -1.724 -0.098 O13 A1BWJ 15 
A1BWJ O14 O3  O 0 1 N N N N N N -15.450 22.872 -19.176 -0.229 -1.220 0.858  O14 A1BWJ 16 
A1BWJ O20 O4  O 0 1 N N N N N N -18.374 22.360 -15.787 -3.726 -1.985 -0.633 O20 A1BWJ 17 
A1BWJ H1  H1  H 0 1 N N N N N N -15.801 19.644 -13.199 -4.066 2.092  1.272  H1  A1BWJ 18 
A1BWJ H2  H2  H 0 1 N N N N N N -17.873 20.916 -13.639 -4.993 -0.114 0.692  H2  A1BWJ 19 
A1BWJ H3  H3  H 0 1 N N N N N N -13.992 19.647 -14.868 -1.777 2.684  0.590  H3  A1BWJ 20 
A1BWJ H4  H4  H 0 1 N N N N N N -13.233 19.974 -17.005 0.243  0.655  -1.707 H4  A1BWJ 21 
A1BWJ H5  H5  H 0 1 N N N N N N -13.242 21.764 -17.147 0.054  2.251  -0.942 H5  A1BWJ 22 
A1BWJ H6  H6  H 0 1 N N N N N N -15.326 20.235 -18.510 0.680  1.272  1.236  H6  A1BWJ 23 
A1BWJ H7  H7  H 0 1 N N N N N N -16.290 22.175 -17.415 -1.322 -1.140 -1.241 H7  A1BWJ 24 
A1BWJ H8  H8  H 0 1 N N N N N N -15.226 22.271 -21.539 1.871  -2.449 0.520  H8  A1BWJ 25 
A1BWJ H9  H9  H 0 1 N N N N N N -13.119 18.773 -21.169 4.224  0.627  -0.446 H9  A1BWJ 26 
A1BWJ H10 H10 H 0 1 N N N N N N -18.967 22.260 -15.052 -4.181 -2.008 -1.486 H10 A1BWJ 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 
A1BWJ O13 C09 DOUB N N 1  
A1BWJ C09 N08 SING N N 2  
A1BWJ C09 N10 SING N N 3  
A1BWJ N08 C07 SING N N 4  
A1BWJ N10 C11 SING N N 5  
A1BWJ C07 O14 DOUB N N 6  
A1BWJ C07 C06 SING N N 7  
A1BWJ C11 C06 SING N N 8  
A1BWJ C11 O12 DOUB N N 9  
A1BWJ C06 C05 SING N N 10 
A1BWJ C05 C15 SING N N 11 
A1BWJ C21 C15 DOUB Y N 12 
A1BWJ C21 C19 SING Y N 13 
A1BWJ C15 C16 SING Y N 14 
A1BWJ O20 C19 SING N N 15 
A1BWJ C19 C18 DOUB Y N 16 
A1BWJ C16 C17 DOUB Y N 17 
A1BWJ C18 C17 SING Y N 18 
A1BWJ C17 H1  SING N N 19 
A1BWJ C18 H2  SING N N 20 
A1BWJ C16 H3  SING N N 21 
A1BWJ C05 H4  SING N N 22 
A1BWJ C05 H5  SING N N 23 
A1BWJ C06 H6  SING N N 24 
A1BWJ C21 H7  SING N N 25 
A1BWJ N08 H8  SING N N 26 
A1BWJ N10 H9  SING N N 27 
A1BWJ O20 H10 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 
A1BWJ SMILES           ACDLabs              14.52   "O=C1NC(=O)NC(=O)C1Cc1cccc(O)c1"                                                                        
A1BWJ InChI            InChI                1.06    "InChI=1S/C11H10N2O4/c14-7-3-1-2-6(4-7)5-8-9(15)12-11(17)13-10(8)16/h1-4,8,14H,5H2,(H2,12,13,15,16,17)" 
A1BWJ InChIKey         InChI                1.06    VHLBCIZZFAHISJ-UHFFFAOYSA-N                                                                             
A1BWJ SMILES_CANONICAL CACTVS               3.385   "Oc1cccc(CC2C(=O)NC(=O)NC2=O)c1"                                                                        
A1BWJ SMILES           CACTVS               3.385   "Oc1cccc(CC2C(=O)NC(=O)NC2=O)c1"                                                                        
A1BWJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)O)CC2C(=O)NC(=O)NC2=O"                                                                      
A1BWJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)O)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 
A1BWJ "SYSTEMATIC NAME" ACDLabs              14.52   "5-[(3-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione" 
A1BWJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[(3-hydroxyphenyl)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 
A1BWJ "Create component" 2025-02-11 RCSB 
A1BWJ "Modify PCM"       2025-02-14 RCSB 
A1BWJ "Initial release"  2025-07-23 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BWJ 
_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               C05 
_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      ? 
# 
