data_A1ITD
# 
_chem_comp.id                                    A1ITD 
_chem_comp.name                                  "(2~{Z})-1-[3,5-dimethyl-2,4-bis(oxidanyl)phenyl]hexa-2,4-dien-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-30 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        232.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ITD 
_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        9H8Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1ITD C4  C1  C 0 1 N N N N N N -14.974 21.870 -16.034 3.236  0.394  -0.011 C4  A1ITD 1  
A1ITD C14 C2  C 0 1 Y N N N N N -11.284 19.733 -14.659 -1.641 1.130  -0.009 C14 A1ITD 2  
A1ITD C5  C3  C 0 1 N N N N N N -14.085 20.941 -15.608 1.978  -0.104 -0.005 C5  A1ITD 3  
A1ITD C6  C4  C 0 1 N N N N N N -12.875 20.645 -16.320 0.832  0.804  -0.010 C6  A1ITD 4  
A1ITD C11 C5  C 0 1 Y N N N N N -10.279 17.565 -14.966 -3.112 -0.765 0.009  C11 A1ITD 5  
A1ITD C7  C6  C 0 1 Y N N N N N -11.985 19.565 -15.856 -0.539 0.261  -0.004 C7  A1ITD 6  
A1ITD C8  C7  C 0 1 Y N N N N N -11.797 18.396 -16.601 -0.746 -1.122 0.008  C8  A1ITD 7  
A1ITD C9  C8  C 0 1 Y N N N N N -10.965 17.382 -16.171 -2.016 -1.624 0.014  C9  A1ITD 8  
A1ITD C10 C9  C 0 1 N N N N N N -10.786 16.135 -16.996 -2.232 -3.115 0.026  C10 A1ITD 9  
A1ITD C12 C10 C 0 1 Y N N N N N -10.425 18.735 -14.197 -2.924 0.609  -0.002 C12 A1ITD 10 
A1ITD C13 C11 C 0 1 N N N N N N -9.674  18.919 -12.907 -4.114 1.534  -0.001 C13 A1ITD 11 
A1ITD O1  O1  O 0 1 N N N N N N -12.577 21.268 -17.329 1.010  2.009  -0.020 O1  A1ITD 12 
A1ITD O2  O2  O 0 1 N N N N N N -9.451  16.623 -14.508 -4.370 -1.275 0.016  O2  A1ITD 13 
A1ITD O3  O3  O 0 1 N N N N N N -11.439 20.861 -13.922 -1.450 2.473  -0.014 O3  A1ITD 14 
A1ITD H1  H1  H 0 1 N N N N N N -15.595 22.628 -16.487 3.394  1.463  -0.020 H1  A1ITD 15 
A1ITD H3  H3  H 0 1 N N N N N N -14.295 20.402 -14.696 1.820  -1.172 0.004  H3  A1ITD 16 
A1ITD H4  H4  H 0 1 N N N N N N -12.318 18.284 -17.540 0.099  -1.794 0.012  H4  A1ITD 17 
A1ITD H5  H5  H 0 1 N N N N N N -9.954  16.278 -17.701 -2.283 -3.466 1.056  H5  A1ITD 18 
A1ITD H6  H6  H 0 1 N N N N N N -10.563 15.286 -16.333 -3.166 -3.351 -0.484 H6  A1ITD 19 
A1ITD H7  H7  H 0 1 N N N N N N -11.710 15.930 -17.556 -1.405 -3.606 -0.485 H7  A1ITD 20 
A1ITD H8  H8  H 0 1 N N N N N N -8.706  19.401 -13.111 -4.404 1.753  -1.028 H8  A1ITD 21 
A1ITD H9  H9  H 0 1 N N N N N N -10.263 19.552 -12.227 -4.945 1.056  0.518  H9  A1ITD 22 
A1ITD H10 H10 H 0 1 N N N N N N -9.504  17.938 -12.439 -3.852 2.461  0.508  H10 A1ITD 23 
A1ITD H11 H11 H 0 1 N N N N N N -9.072  16.907 -13.685 -4.736 -1.430 -0.865 H11 A1ITD 24 
A1ITD H12 H12 H 0 1 N N N N N N -10.893 20.810 -13.146 -1.392 2.866  0.867  H12 A1ITD 25 
A1ITD C1  C12 C 0 1 N N N N N N ?       ?      ?       4.383  -0.514 0.000  C1  A1ITD 26 
A1ITD C2  C13 C 0 1 N N N N N N ?       ?      ?       5.623  -0.022 -0.006 C2  A1ITD 27 
A1ITD C3  C14 C 0 1 N N N N N N ?       ?      ?       6.805  -0.958 0.006  C3  A1ITD 28 
A1ITD H2  H2  H 0 1 N N N N N N ?       ?      ?       4.225  -1.582 0.013  H2  A1ITD 29 
A1ITD H13 H13 H 0 1 N N N N N N ?       ?      ?       5.781  1.046  -0.019 H13 A1ITD 30 
A1ITD H14 H14 H 0 1 N N N N N N ?       ?      ?       6.770  -1.576 0.904  H14 A1ITD 31 
A1ITD H15 H15 H 0 1 N N N N N N ?       ?      ?       6.770  -1.597 -0.876 H15 A1ITD 32 
A1ITD H16 H16 H 0 1 N N N N N N ?       ?      ?       7.728  -0.379 -0.001 H16 A1ITD 33 
# 
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 
A1ITD O1  C6  DOUB N N 1  
A1ITD C10 C9  SING N N 2  
A1ITD C8  C9  DOUB Y N 3  
A1ITD C8  C7  SING Y N 4  
A1ITD C6  C7  SING N N 5  
A1ITD C6  C5  SING N N 6  
A1ITD C9  C11 SING Y N 7  
A1ITD C4  C5  DOUB N E 8  
A1ITD C7  C14 DOUB Y N 9  
A1ITD C11 O2  SING N N 10 
A1ITD C11 C12 DOUB Y N 11 
A1ITD C14 C12 SING Y N 12 
A1ITD C14 O3  SING N N 13 
A1ITD C12 C13 SING N N 14 
A1ITD C4  H1  SING N N 15 
A1ITD C5  H3  SING N N 16 
A1ITD C8  H4  SING N N 17 
A1ITD C10 H5  SING N N 18 
A1ITD C10 H6  SING N N 19 
A1ITD C10 H7  SING N N 20 
A1ITD C13 H8  SING N N 21 
A1ITD C13 H9  SING N N 22 
A1ITD C13 H10 SING N N 23 
A1ITD O2  H11 SING N N 24 
A1ITD O3  H12 SING N N 25 
A1ITD C4  C1  SING N N 26 
A1ITD C1  C2  DOUB N N 27 
A1ITD C2  C3  SING N N 28 
A1ITD C1  H2  SING N N 29 
A1ITD C2  H13 SING N N 30 
A1ITD C3  H14 SING N N 31 
A1ITD C3  H15 SING N N 32 
A1ITD C3  H16 SING N N 33 
# 
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 
A1ITD InChI            InChI                1.06  "InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-9(2)13(16)10(3)14(11)17/h4-8,16-17H,1-3H3/b5-4?,7-6+" 
A1ITD InChIKey         InChI                1.06  RKKPUBAAIGFXOG-VFABXPAXSA-N                                                                    
A1ITD SMILES_CANONICAL CACTVS               3.385 "CC=C\C=C\C(=O)c1cc(C)c(O)c(C)c1O"                                                             
A1ITD SMILES           CACTVS               3.385 "CC=CC=CC(=O)c1cc(C)c(O)c(C)c1O"                                                               
A1ITD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC=C/C=C/C(=O)c1cc(c(c(c1O)C)O)C"                                                             
A1ITD SMILES           "OpenEye OEToolkits" 2.0.7 "CC=CC=CC(=O)c1cc(c(c(c1O)C)O)C"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1ITD 
_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        "(2~{E})-1-[3,5-dimethyl-2,4-bis(oxidanyl)phenyl]hexa-2,4-dien-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 
A1ITD "Create component" 2024-10-30 PDBE 
A1ITD "Initial release"  2025-03-19 RCSB 
# 
