data_A1AVS
# 
_chem_comp.id                                    A1AVS 
_chem_comp.name                                  5-benzyl-1,3-diazinane-2,4,6-trione 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-20 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        218.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AVS 
_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        9CB8 
_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 
A1AVS C02  C1  C 0 1 N N N N N N -13.711 20.725 -21.607 -2.948 0.774  0.012  C02  A1AVS 1  
A1AVS C04  C2  C 0 1 N N N N N N -14.685 21.861 -19.588 -1.936 -1.346 -0.064 C04  A1AVS 2  
A1AVS C05  C3  C 0 1 N N N N N N -14.546 20.616 -18.697 -0.612 -0.664 -0.351 C05  A1AVS 3  
A1AVS C06  C4  C 0 1 N N N N N N -13.964 20.718 -17.291 0.379  -1.066 0.744  C06  A1AVS 4  
A1AVS C14  C5  C 0 1 Y N N N N N -15.076 20.812 -16.242 1.739  -0.504 0.422  C14  A1AVS 5  
A1AVS C15  C6  C 0 1 Y N N N N N -15.975 21.781 -16.211 2.096  0.749  0.882  C15  A1AVS 6  
A1AVS C16  C7  C 0 1 Y N N N N N -17.055 21.775 -15.128 3.344  1.265  0.587  C16  A1AVS 7  
A1AVS C17  C8  C 0 1 Y N N N N N -17.107 20.817 -14.225 4.236  0.526  -0.168 C17  A1AVS 8  
A1AVS C18  C9  C 0 1 Y N N N N N -16.071 19.698 -14.267 3.879  -0.728 -0.628 C18  A1AVS 9  
A1AVS C19  C10 C 0 1 Y N N N N N -15.135 19.690 -15.202 2.633  -1.245 -0.329 C19  A1AVS 10 
A1AVS C22  C11 C 0 1 N N N N N N -13.860 19.508 -19.488 -0.640 0.851  -0.428 C22  A1AVS 11 
A1AVS N03  N1  N 0 1 N N N N N N -14.297 21.852 -20.992 -3.021 -0.559 0.098  N03  A1AVS 12 
A1AVS N21  N2  N 0 1 N N N N N N -13.503 19.568 -20.871 -1.828 1.463  -0.237 N21  A1AVS 13 
A1AVS O01  O1  O 0 1 N N N N N N -13.364 20.721 -22.730 -3.974 1.405  0.166  O01  A1AVS 14 
A1AVS O20  O2  O 0 1 N N N N N N -15.178 22.834 -19.169 -2.017 -2.553 0.016  O20  A1AVS 15 
A1AVS O23  O3  O 0 1 N N N N N N -13.667 18.503 -18.985 0.366  1.488  -0.653 O23  A1AVS 16 
A1AVS H051 H1  H 0 0 N N N N N N -15.577 20.261 -18.550 -0.235 -1.041 -1.302 H051 A1AVS 17 
A1AVS H1   H2  H 0 1 N N N N N N -13.353 19.826 -17.089 0.040  -0.673 1.702  H1   A1AVS 18 
A1AVS H061 H3  H 0 0 N N N N N N -13.333 21.617 -17.227 0.438  -2.154 0.798  H061 A1AVS 19 
A1AVS H151 H4  H 0 0 N N N N N N -15.947 22.572 -16.946 1.399  1.326  1.472  H151 A1AVS 20 
A1AVS H161 H5  H 0 0 N N N N N N -17.787 22.569 -15.103 3.623  2.244  0.946  H161 A1AVS 21 
A1AVS H171 H6  H 0 0 N N N N N N -17.874 20.824 -13.464 5.211  0.929  -0.399 H171 A1AVS 22 
A1AVS H181 H7  H 0 0 N N N N N N -16.102 18.909 -13.530 4.576  -1.304 -1.219 H181 A1AVS 23 
A1AVS H191 H8  H 0 0 N N N N N N -14.410 18.890 -15.232 2.356  -2.226 -0.685 H191 A1AVS 24 
A1AVS H031 H9  H 0 0 N N N N N N -14.451 22.674 -21.540 -3.878 -0.972 0.283  H031 A1AVS 25 
A1AVS H211 H10 H 0 0 N N N N N N -13.099 18.767 -21.313 -1.871 2.431  -0.281 H211 A1AVS 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 
A1AVS O01 C02  DOUB N N 1  
A1AVS C02 N03  SING N N 2  
A1AVS C02 N21  SING N N 3  
A1AVS N03 C04  SING N N 4  
A1AVS N21 C22  SING N N 5  
A1AVS C04 O20  DOUB N N 6  
A1AVS C04 C05  SING N N 7  
A1AVS C22 O23  DOUB N N 8  
A1AVS C22 C05  SING N N 9  
A1AVS C05 C06  SING N N 10 
A1AVS C06 C14  SING N N 11 
A1AVS C14 C15  DOUB Y N 12 
A1AVS C14 C19  SING Y N 13 
A1AVS C15 C16  SING Y N 14 
A1AVS C19 C18  DOUB Y N 15 
A1AVS C16 C17  DOUB Y N 16 
A1AVS C18 C17  SING Y N 17 
A1AVS C05 H051 SING N N 18 
A1AVS C06 H1   SING N N 19 
A1AVS C06 H061 SING N N 20 
A1AVS C15 H151 SING N N 21 
A1AVS C16 H161 SING N N 22 
A1AVS C17 H171 SING N N 23 
A1AVS C18 H181 SING N N 24 
A1AVS C19 H191 SING N N 25 
A1AVS N03 H031 SING N N 26 
A1AVS N21 H211 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 
A1AVS SMILES           ACDLabs              12.01 "O=C1NC(=O)NC(=O)C1Cc1ccccc1"                                                                     
A1AVS InChI            InChI                1.06  "InChI=1S/C11H10N2O3/c14-9-8(10(15)13-11(16)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,13,14,15,16)" 
A1AVS InChIKey         InChI                1.06  MENIJRPFVLNJIH-UHFFFAOYSA-N                                                                       
A1AVS SMILES_CANONICAL CACTVS               3.385 "O=C1NC(=O)C(Cc2ccccc2)C(=O)N1"                                                                   
A1AVS SMILES           CACTVS               3.385 "O=C1NC(=O)C(Cc2ccccc2)C(=O)N1"                                                                   
A1AVS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC2C(=O)NC(=O)NC2=O"                                                                   
A1AVS SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)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 
A1AVS "SYSTEMATIC NAME" ACDLabs              12.01 5-benzyl-1,3-diazinane-2,4,6-trione           
A1AVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-(phenylmethyl)-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 
A1AVS "Create component" 2024-06-20 RCSB 
A1AVS "Modify PCM"       2024-09-27 PDBE 
A1AVS "Initial release"  2025-06-25 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AVS 
_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               C06 
_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      ? 
# 
