data_A1L5R
# 
_chem_comp.id                                    A1L5R 
_chem_comp.name                                  "1-(4-hydroxyphenyl)-3-[2-methoxy-3,4-bis(oxidanyl)phenyl]prop-2-en-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Licochalcone B" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-08 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        286.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L5R 
_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        9KEE 
_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 
A1L5R C1  C1  C 0 1 N N N N N N 6.694  14.711 13.192 1.083  0.321  0.168  C1  A1L5R 1  
A1L5R C2  C2  C 0 1 N N N N N N 6.837  15.652 12.054 0.624  1.411  0.947  C2  A1L5R 2  
A1L5R C3  C3  C 0 1 N N N N N N 7.159  15.402 10.775 -0.700 1.559  1.189  C3  A1L5R 3  
A1L5R O1  O1  O 0 1 N N N N N N 5.567  14.354 13.563 0.283  -0.417 -0.379 O1  A1L5R 4  
A1L5R C4  C4  C 0 1 Y N N N N N 7.773  14.623 14.244 2.533  0.083  0.012  C4  A1L5R 5  
A1L5R C5  C5  C 0 1 Y N N N N N 8.942  15.399 14.333 2.988  -0.988 -0.762 C5  A1L5R 6  
A1L5R C6  C6  C 0 1 Y N N N N N 9.848  15.221 15.368 4.340  -1.206 -0.905 C6  A1L5R 7  
A1L5R C7  C7  C 0 1 Y N N N N N 9.567  14.296 16.373 5.252  -0.362 -0.280 C7  A1L5R 8  
A1L5R C8  C8  C 0 1 Y N N N N N 8.396  13.557 16.329 4.803  0.704  0.490  C8  A1L5R 9  
A1L5R C9  C9  C 0 1 Y N N N N N 7.508  13.726 15.283 3.453  0.933  0.633  C9  A1L5R 10 
A1L5R O2  O2  O 0 1 N N N N N N 10.337 14.020 17.462 6.584  -0.581 -0.423 O2  A1L5R 11 
A1L5R C10 C10 C 0 1 Y N N N N N 6.562  14.545 9.727  -1.633 0.481  0.847  C10 A1L5R 12 
A1L5R C11 C11 C 0 1 Y N N N N N 7.259  14.397 8.499  -2.798 0.763  0.114  C11 A1L5R 13 
A1L5R C12 C12 C 0 1 Y N N N N N 6.750  13.558 7.458  -3.672 -0.265 -0.210 C12 A1L5R 14 
A1L5R C13 C13 C 0 1 Y N N N N N 5.471  13.003 7.607  -3.393 -1.566 0.192  C13 A1L5R 15 
A1L5R C14 C14 C 0 1 Y N N N N N 4.732  13.221 8.767  -2.240 -1.845 0.918  C14 A1L5R 16 
A1L5R C15 C15 C 0 1 Y N N N N N 5.267  14.006 9.768  -1.365 -0.835 1.245  C15 A1L5R 17 
A1L5R O3  O3  O 0 1 N N N N N N 8.487  15.000 8.378  -3.068 2.035  -0.276 O3  A1L5R 18 
A1L5R C16 C16 C 0 1 N N N N N N 8.566  16.446 8.549  -2.561 2.445  -1.548 C16 A1L5R 19 
A1L5R O4  O4  O 0 1 N N N N N N 4.955  12.285 6.564  -4.251 -2.571 -0.126 O4  A1L5R 20 
A1L5R O5  O5  O 0 1 N N N N N N 7.429  13.228 6.295  -4.803 0.001  -0.919 O5  A1L5R 21 
A1L5R H1  H1  H 0 1 N N N N N N 6.655  16.690 12.289 1.330  2.123  1.348  H1  A1L5R 22 
A1L5R H2  H3  H 0 1 N N N N N N 8.036  15.938 10.442 -1.068 2.472  1.634  H2  A1L5R 23 
A1L5R H3  H5  H 0 1 N N N N N N 9.138  16.148 13.581 2.280  -1.644 -1.247 H3  A1L5R 24 
A1L5R H4  H6  H 0 1 N N N N N N 10.763 15.794 15.395 4.693  -2.033 -1.502 H4  A1L5R 25 
A1L5R H5  H7  H 0 1 N N N N N N 8.176  12.848 17.113 5.515  1.357  0.974  H5  A1L5R 26 
A1L5R H6  H8  H 0 1 N N N N N N 6.592  13.154 15.268 3.105  1.764  1.228  H6  A1L5R 27 
A1L5R H7  H9  H 0 1 N N N N N N 9.915  13.350 17.987 6.979  -0.125 -1.178 H7  A1L5R 28 
A1L5R H8  H10 H 0 1 N N N N N N 3.752  12.781 8.882  -2.030 -2.859 1.226  H8  A1L5R 29 
A1L5R H9  H11 H 0 1 N N N N N N 4.654  14.217 10.632 -0.468 -1.058 1.806  H9  A1L5R 30 
A1L5R H11 H12 H 0 1 N N N N N N 9.608  16.774 8.423  -1.474 2.362  -1.550 H11 A1L5R 31 
A1L5R H12 H13 H 0 1 N N N N N N 7.933  16.939 7.797  -2.976 1.806  -2.328 H12 A1L5R 32 
A1L5R H10 H14 H 0 1 N N N N N N 8.216  16.716 9.556  -2.847 3.480  -1.737 H10 A1L5R 33 
A1L5R H13 H15 H 0 1 N N N N N N 4.090  11.968 6.795  -4.059 -2.999 -0.971 H13 A1L5R 34 
A1L5R H14 H16 H 0 1 N N N N N N 8.279  13.653 6.293  -5.570 0.216  -0.371 H14 A1L5R 35 
# 
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 
A1L5R O5  C12 SING N N 1  
A1L5R O4  C13 SING N N 2  
A1L5R C12 C13 DOUB Y N 3  
A1L5R C12 C11 SING Y N 4  
A1L5R C13 C14 SING Y N 5  
A1L5R O3  C11 SING N N 6  
A1L5R O3  C16 SING N N 7  
A1L5R C11 C10 DOUB Y N 8  
A1L5R C14 C15 DOUB Y N 9  
A1L5R C10 C15 SING Y N 10 
A1L5R C10 C3  SING N N 11 
A1L5R C3  C2  DOUB N Z 12 
A1L5R C2  C1  SING N N 13 
A1L5R C1  O1  DOUB N N 14 
A1L5R C1  C4  SING N N 15 
A1L5R C4  C5  DOUB Y N 16 
A1L5R C4  C9  SING Y N 17 
A1L5R C5  C6  SING Y N 18 
A1L5R C9  C8  DOUB Y N 19 
A1L5R C6  C7  DOUB Y N 20 
A1L5R C8  C7  SING Y N 21 
A1L5R C7  O2  SING N N 22 
A1L5R C2  H1  SING N N 23 
A1L5R C3  H2  SING N N 24 
A1L5R C5  H3  SING N N 25 
A1L5R C6  H4  SING N N 26 
A1L5R C8  H5  SING N N 27 
A1L5R C9  H6  SING N N 28 
A1L5R O2  H7  SING N N 29 
A1L5R C14 H8  SING N N 30 
A1L5R C15 H9  SING N N 31 
A1L5R C16 H11 SING N N 32 
A1L5R C16 H12 SING N N 33 
A1L5R C16 H10 SING N N 34 
A1L5R O4  H13 SING N N 35 
A1L5R O5  H14 SING N N 36 
# 
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 
A1L5R InChI            InChI                1.06  "InChI=1S/C16H14O5/c1-21-16-11(5-9-14(19)15(16)20)4-8-13(18)10-2-6-12(17)7-3-10/h2-9,17,19-20H,1H3/b8-4-" 
A1L5R InChIKey         InChI                1.06  DRDRYGIIYOPBBZ-YWEYNIOJSA-N                                                                               
A1L5R SMILES_CANONICAL CACTVS               3.385 "COc1c(O)c(O)ccc1\C=C/C(=O)c2ccc(O)cc2"                                                                   
A1L5R SMILES           CACTVS               3.385 "COc1c(O)c(O)ccc1C=CC(=O)c2ccc(O)cc2"                                                                     
A1L5R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c(ccc(c1O)O)C=CC(=O)c2ccc(cc2)O"                                                                     
A1L5R SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c(ccc(c1O)O)C=CC(=O)c2ccc(cc2)O"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1L5R 
_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-(4-hydroxyphenyl)-3-[2-methoxy-3,4-bis(oxidanyl)phenyl]prop-2-en-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L5R "Create component" 2024-11-08 PDBJ 
A1L5R "Initial release"  2025-11-12 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L5R 
_pdbx_chem_comp_synonyms.name         "Licochalcone B" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
