data_A1L2W
# 
_chem_comp.id                                    A1L2W 
_chem_comp.name                                  "(~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-bromanyl-4-oxidanyl-phenyl)prop-2-en-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 Br O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-09 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                        335.149 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L2W 
_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        9INX 
_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 
A1L2W C13 C1  C  0 1 Y N N N N N -25.879 5.209  -10.332 3.505  1.544  0.016  C13 A1L2W 1  
A1L2W C15 C2  C  0 1 Y N N N N N -26.309 4.794  -11.594 2.267  2.176  0.013  C15 A1L2W 2  
A1L2W C01 C3  C  0 1 Y N N N N N -20.880 -0.381 -12.339 -3.794 -0.286 -0.008 C01 A1L2W 3  
A1L2W C02 C4  C  0 1 Y N N N N N -20.277 0.141  -11.189 -3.871 1.111  0.001  C02 A1L2W 4  
A1L2W C03 C5  C  0 1 Y N N N N N -20.445 -1.606 -12.852 -4.972 -1.048 -0.020 C03 A1L2W 5  
A1L2W C04 C6  C  0 1 Y N N N N N -19.247 -0.565 -10.561 -5.099 1.731  -0.002 C04 A1L2W 6  
A1L2W C05 C7  C  0 1 Y N N N N N -19.409 -2.312 -12.226 -6.202 -0.412 -0.024 C05 A1L2W 7  
A1L2W C06 C8  C  0 1 Y N N N N N -18.811 -1.785 -11.081 -6.267 0.973  -0.015 C06 A1L2W 8  
A1L2W C07 C9  C  0 1 N N N N N N -22.021 0.412  -13.032 -2.480 -0.954 -0.010 C07 A1L2W 9  
A1L2W C08 C10 C  0 1 N N N N N N -22.225 1.860  -12.560 -1.254 -0.157 -0.002 C08 A1L2W 10 
A1L2W C09 C11 C  0 1 N N N N N N -23.475 2.211  -12.251 -0.050 -0.769 -0.004 C09 A1L2W 11 
A1L2W C11 C12 C  0 1 Y N N N N N -24.423 3.291  -11.677 1.182  0.032  0.003  C11 A1L2W 12 
A1L2W C12 C13 C  0 1 Y N N N N N -24.749 4.678  -9.780  3.582  0.155  0.008  C12 A1L2W 13 
A1L2W C14 C14 C  0 1 Y N N N N N -24.007 3.731  -10.424 2.431  -0.601 0.001  C14 A1L2W 14 
A1L2W C16 C15 C  0 1 Y N N N N N -25.573 3.813  -12.274 1.110  1.430  0.002  C16 A1L2W 15 
A1L2W O10 O1  O  0 1 N N N N N N -22.703 -0.057 -13.886 -2.415 -2.170 -0.017 O10 A1L2W 16 
A1L2W O17 O2  O  0 1 N N N N N N -21.054 -2.120 -14.004 -4.906 -2.403 -0.030 O17 A1L2W 17 
A1L2W O18 O3  O  0 1 N N N N N N -17.769 -2.485 -10.441 -7.475 1.593  -0.019 O18 A1L2W 18 
A1L2W O19 O4  O  0 1 N N N N N N -26.534 6.165  -9.553  4.643  2.285  0.023  O19 A1L2W 19 
A1L2W BR1 BR1 BR 0 0 N N N N N N -24.195 5.308  -8.037  5.271  -0.696 0.004  BR1 A1L2W 20 
A1L2W H1  H1  H  0 1 N N N N N N -27.195 5.222  -12.040 2.213  3.255  0.020  H1  A1L2W 21 
A1L2W H2  H2  H  0 1 N N N N N N -20.607 1.088  -10.787 -2.968 1.702  0.012  H2  A1L2W 22 
A1L2W H3  H3  H  0 1 N N N N N N -18.787 -0.165 -9.670  -5.157 2.809  0.005  H3  A1L2W 23 
A1L2W H4  H4  H  0 1 N N N N N N -19.076 -3.258 -12.627 -7.110 -0.996 -0.034 H4  A1L2W 24 
A1L2W H5  H5  H  0 1 N N N N N N -21.402 2.555  -12.483 -1.312 0.922  0.004  H5  A1L2W 25 
A1L2W H6  H6  H  0 1 N N N N N N -24.100 1.372  -12.520 0.008  -1.848 -0.011 H6  A1L2W 26 
A1L2W H7  H7  H  0 1 N N N N N N -23.113 3.330  -9.969  2.492  -1.679 0.002  H7  A1L2W 27 
A1L2W H8  H8  H  0 1 N N N N N N -25.891 3.466  -13.246 0.149  1.922  0.003  H8  A1L2W 28 
A1L2W H9  H9  H  0 1 N N N N N N -21.771 -1.554 -14.263 -4.892 -2.802 0.851  H9  A1L2W 29 
A1L2W H10 H10 H  0 1 N N N N N N -17.475 -1.993 -9.683  -7.830 1.766  0.863  H10 A1L2W 30 
A1L2W H11 H11 H  0 1 N N N N N N -26.063 6.286  -8.737  4.973  2.505  -0.859 H11 A1L2W 31 
# 
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 
A1L2W O17 C03 SING N N 1  
A1L2W O10 C07 DOUB N N 2  
A1L2W C07 C08 SING N N 3  
A1L2W C07 C01 SING N N 4  
A1L2W C03 C01 DOUB Y N 5  
A1L2W C03 C05 SING Y N 6  
A1L2W C08 C09 DOUB N E 7  
A1L2W C01 C02 SING Y N 8  
A1L2W C16 C11 DOUB Y N 9  
A1L2W C16 C15 SING Y N 10 
A1L2W C09 C11 SING N N 11 
A1L2W C05 C06 DOUB Y N 12 
A1L2W C11 C14 SING Y N 13 
A1L2W C15 C13 DOUB Y N 14 
A1L2W C02 C04 DOUB Y N 15 
A1L2W C06 C04 SING Y N 16 
A1L2W C06 O18 SING N N 17 
A1L2W C14 C12 DOUB Y N 18 
A1L2W C13 C12 SING Y N 19 
A1L2W C13 O19 SING N N 20 
A1L2W C12 BR1 SING N N 21 
A1L2W C15 H1  SING N N 22 
A1L2W C02 H2  SING N N 23 
A1L2W C04 H3  SING N N 24 
A1L2W C05 H4  SING N N 25 
A1L2W C08 H5  SING N N 26 
A1L2W C09 H6  SING N N 27 
A1L2W C14 H7  SING N N 28 
A1L2W C16 H8  SING N N 29 
A1L2W O17 H9  SING N N 30 
A1L2W O18 H10 SING N N 31 
A1L2W O19 H11 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 
A1L2W InChI            InChI                1.06  "InChI=1S/C15H11BrO4/c16-12-7-9(2-6-14(12)19)1-5-13(18)11-4-3-10(17)8-15(11)20/h1-8,17,19-20H/b5-1+" 
A1L2W InChIKey         InChI                1.06  YOXIGWQDHRYVTE-ORCRQEGFSA-N                                                                          
A1L2W SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(c(O)c1)C(=O)\C=C\c2ccc(O)c(Br)c2"                                                            
A1L2W SMILES           CACTVS               3.385 "Oc1ccc(c(O)c1)C(=O)C=Cc2ccc(O)c(Br)c2"                                                              
A1L2W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1/C=C/C(=O)c2ccc(cc2O)O)Br)O"                                                              
A1L2W SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C=CC(=O)c2ccc(cc2O)O)Br)O"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1L2W 
_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        "(~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-bromanyl-4-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 
A1L2W "Create component" 2024-07-09 PDBJ 
A1L2W "Initial release"  2024-10-09 RCSB 
# 
