data_A1L7B
# 
_chem_comp.id                                    A1L7B 
_chem_comp.name                                  Azumolene 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 Br N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-08 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        349.140 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L7B 
_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        9L91 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L7B C10  C1  C  0 1 N N N N N N 8.354 14.781 16.310 -7.607 -0.172 -0.015 C10  A1L7B 1  
A1L7B C13  C2  C  0 1 Y N N N N N 6.827 8.862  10.830 0.554  0.779  0.013  C13  A1L7B 2  
A1L7B C15  C3  C  0 1 N N N N N N 7.176 11.308 13.503 -2.957 -0.014 0.007  C15  A1L7B 3  
A1L7B C17  C4  C  0 1 Y N N N N N 6.596 6.977  8.962  2.435  -0.854 0.013  C17  A1L7B 4  
A1L7B C20  C5  C  0 1 Y N N N N N 5.859 6.425  7.743  3.785  -1.132 0.006  C20  A1L7B 5  
A1L7B C21  C6  C  0 1 Y N N N N N 4.657 7.176  7.171  4.708  -0.100 -0.001 C21  A1L7B 6  
A1L7B C09  C7  C  0 1 N N N N N N 8.967 13.686 15.486 -6.567 0.930  -0.013 C09  A1L7B 7  
A1L7B C11  C8  C  0 1 N N N N N N 6.703 13.914 14.870 -5.593 -1.111 0.004  C11  A1L7B 8  
A1L7B C12  C9  C  0 1 Y N N N N N 6.131 8.282  9.604  1.998  0.473  0.012  C12  A1L7B 9  
A1L7B C14  C10 C  0 1 Y N N N N N 7.269 10.148 12.513 -1.614 0.572  0.008  C14  A1L7B 10 
A1L7B C16  C11 C  0 1 Y N N N N N 4.933 9.030  9.032  2.934  1.510  0.010  C16  A1L7B 11 
A1L7B C18  C12 C  0 1 Y N N N N N 7.886 8.329  11.506 -0.012 2.017  0.007  C18  A1L7B 12 
A1L7B C19  C13 C  0 1 Y N N N N N 4.194 8.478  7.818  4.282  1.217  -0.002 C19  A1L7B 13 
A1L7B N05  N1  N  0 1 N N N N N N 7.947 13.163 14.607 -5.288 0.199  -0.000 N05  A1L7B 14 
A1L7B N06  N2  N  0 1 N N N N N N 6.972 14.907 15.923 -6.914 -1.328 0.001  N06  A1L7B 15 
A1L7B N07  N3  N  0 1 N N N N N N 8.111 12.117 13.668 -4.003 0.759  0.001  N07  A1L7B 16 
A1L7B N08  N4  N  0 1 Y N N N N N 8.154 9.130  12.533 -1.338 1.860  0.004  N08  A1L7B 17 
A1L7B O02  O1  O  0 1 Y N N N N N 6.441 9.957  11.464 -0.457 -0.118 0.014  O02  A1L7B 18 
A1L7B O03  O2  O  0 1 N N N N N N 8.907 15.429 17.135 -8.812 -0.042 -0.025 O03  A1L7B 19 
A1L7B O04  O3  O  0 1 N N N N N N 5.663 13.748 14.329 -4.763 -1.999 0.018  O04  A1L7B 20 
A1L7B BR1  BR1 BR 0 0 N N N N N N 3.706 6.486  5.627  6.558  -0.491 -0.010 BR1  A1L7B 21 
A1L7B H151 H1  H  0 0 N N N N N N 6.271 11.432 14.079 -3.078 -1.087 0.011  H151 A1L7B 22 
A1L7B H171 H2  H  0 0 N N N N N N 7.444 6.446  9.369  1.716  -1.660 0.015  H171 A1L7B 23 
A1L7B H201 H3  H  0 0 N N N N N N 6.187 5.504  7.285  4.124  -2.158 0.007  H201 A1L7B 24 
A1L7B H092 H4  H  0 0 N N N N N N 9.338 12.887 16.144 -6.651 1.539  -0.913 H092 A1L7B 25 
A1L7B H091 H5  H  0 0 N N N N N N 9.801 14.088 14.892 -6.666 1.549  0.878  H091 A1L7B 26 
A1L7B H161 H6  H  0 0 N N N N N N 4.607 9.953  9.488  2.604  2.538  0.009  H161 A1L7B 27 
A1L7B H181 H7  H  0 0 N N N N N N 8.412 7.420  11.252 0.517  2.959  0.005  H181 A1L7B 28 
A1L7B H191 H8  H  0 0 N N N N N N 3.343 9.008  7.416  5.007  2.018  -0.008 H191 A1L7B 29 
A1L7B H061 H9  H  0 0 N N N N N N 6.312 15.555 16.303 -7.321 -2.208 0.004  H061 A1L7B 30 
# 
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 
A1L7B BR1 C21  SING N N 1  
A1L7B C21 C20  DOUB Y N 2  
A1L7B C21 C19  SING Y N 3  
A1L7B C20 C17  SING Y N 4  
A1L7B C19 C16  DOUB Y N 5  
A1L7B C17 C12  DOUB Y N 6  
A1L7B C16 C12  SING Y N 7  
A1L7B C12 C13  SING N N 8  
A1L7B C13 O02  SING Y N 9  
A1L7B C13 C18  DOUB Y N 10 
A1L7B O02 C14  SING Y N 11 
A1L7B C18 N08  SING Y N 12 
A1L7B C14 N08  DOUB Y N 13 
A1L7B C14 C15  SING N N 14 
A1L7B C15 N07  DOUB N E 15 
A1L7B N07 N05  SING N N 16 
A1L7B O04 C11  DOUB N N 17 
A1L7B N05 C11  SING N N 18 
A1L7B N05 C09  SING N N 19 
A1L7B C11 N06  SING N N 20 
A1L7B C09 C10  SING N N 21 
A1L7B N06 C10  SING N N 22 
A1L7B C10 O03  DOUB N N 23 
A1L7B C15 H151 SING N N 24 
A1L7B C17 H171 SING N N 25 
A1L7B C20 H201 SING N N 26 
A1L7B C09 H092 SING N N 27 
A1L7B C09 H091 SING N N 28 
A1L7B C16 H161 SING N N 29 
A1L7B C18 H181 SING N N 30 
A1L7B C19 H191 SING N N 31 
A1L7B N06 H061 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 
A1L7B InChI            InChI                1.06  "InChI=1S/C13H9BrN4O3/c14-9-3-1-8(2-4-9)10-5-15-12(21-10)6-16-18-7-11(19)17-13(18)20/h1-6H,7H2,(H,17,19,20)/b16-6+" 
A1L7B InChIKey         InChI                1.06  SEGCNGONCZQFDW-OMCISZLKSA-N                                                                                         
A1L7B SMILES_CANONICAL CACTVS               3.385 "Brc1ccc(cc1)c2oc(\C=N\N3CC(=O)NC3=O)nc2"                                                                           
A1L7B SMILES           CACTVS               3.385 "Brc1ccc(cc1)c2oc(C=NN3CC(=O)NC3=O)nc2"                                                                             
A1L7B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2cnc(o2)/C=N/N3CC(=O)NC3=O)Br"                                                                           
A1L7B SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2cnc(o2)C=NN3CC(=O)NC3=O)Br"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L7B 
_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        "1-[(~{E})-[5-(4-bromophenyl)-1,3-oxazol-2-yl]methylideneamino]imidazolidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L7B "Create component" 2025-01-08 PDBJ 
A1L7B "Initial release"  2025-10-22 RCSB 
# 
