data_A1L2V
# 
_chem_comp.id                                    A1L2V 
_chem_comp.name                                  "(~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-chloranyl-4-oxidanyl-phenyl)prop-2-en-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 Cl 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                        290.698 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L2V 
_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        9INW 
_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 
A1L2V C13 C1  C  0 1 Y N N N N N -25.835 5.392  -10.215 4.388  1.232  0.017  C13 A1L2V 1  
A1L2V C15 C2  C  0 1 Y N N N N N -26.229 4.998  -11.501 3.180  1.919  0.013  C15 A1L2V 2  
A1L2V C01 C3  C  0 1 Y N N N N N -20.858 -0.333 -12.243 -2.986 -0.266 -0.008 C01 A1L2V 3  
A1L2V C02 C4  C  0 1 Y N N N N N -20.154 0.184  -11.154 -3.000 1.133  0.001  C02 A1L2V 4  
A1L2V C03 C5  C  0 1 Y N N N N N -20.489 -1.566 -12.778 -4.198 -0.974 -0.021 C03 A1L2V 5  
A1L2V C04 C6  C  0 1 Y N N N N N -19.088 -0.527 -10.604 -4.199 1.808  -0.003 C04 A1L2V 6  
A1L2V C05 C7  C  0 1 Y N N N N N -19.421 -2.280 -12.233 -5.397 -0.283 -0.025 C05 A1L2V 7  
A1L2V C06 C8  C  0 1 Y N N N N N -18.721 -1.758 -11.146 -5.400 1.104  -0.015 C06 A1L2V 8  
A1L2V C07 C9  C  0 1 N N N N N N -22.035 0.473  -12.835 -1.704 -0.993 -0.009 C07 A1L2V 9  
A1L2V C08 C10 C  0 1 N N N N N N -22.277 1.864  -12.230 -0.443 -0.252 -0.002 C08 A1L2V 10 
A1L2V C09 C11 C  0 1 N N N N N N -23.534 2.274  -12.076 0.732  -0.919 -0.003 C09 A1L2V 11 
A1L2V C11 C12 C  0 1 Y N N N N N -24.433 3.398  -11.530 1.999  -0.174 0.004  C11 A1L2V 12 
A1L2V C12 C13 C  0 1 Y N N N N N -24.743 4.792  -9.617  4.403  -0.159 0.009  C12 A1L2V 13 
A1L2V C14 C14 C  0 1 Y N N N N N -24.048 3.805  -10.266 3.219  -0.862 0.003  C14 A1L2V 14 
A1L2V C16 C15 C  0 1 Y N N N N N -25.527 3.986  -12.163 1.991  1.226  0.001  C16 A1L2V 15 
A1L2V O10 O1  O  0 1 N N N N N N -22.719 0.042  -13.709 -1.694 -2.211 -0.017 O10 A1L2V 16 
A1L2V O17 O2  O  0 1 N N N N N N -21.193 -2.087 -13.870 -4.193 -2.331 -0.030 O17 A1L2V 17 
A1L2V O18 O3  O  0 1 N N N N N N -17.645 -2.477 -10.595 -6.578 1.777  -0.020 O18 A1L2V 18 
A1L2V O19 O4  O  0 1 N N N N N N -26.509 6.401  -9.508  5.558  1.921  0.023  O19 A1L2V 19 
A1L2V CL1 CL1 CL 0 0 N N N N N N -24.210 5.271  -7.994  5.916  -1.010 0.007  CL1 A1L2V 20 
A1L2V H1  H1  H  0 1 N N N N N N -27.072 5.474  -11.979 3.175  2.999  0.019  H1  A1L2V 21 
A1L2V H2  H2  H  0 1 N N N N N N -20.436 1.139  -10.736 -2.071 1.683  0.011  H2  A1L2V 22 
A1L2V H3  H3  H  0 1 N N N N N N -18.548 -0.125 -9.760  -4.208 2.888  0.004  H3  A1L2V 23 
A1L2V H4  H4  H  0 1 N N N N N N -19.137 -3.234 -12.652 -6.332 -0.825 -0.035 H4  A1L2V 24 
A1L2V H5  H5  H  0 1 N N N N N N -21.449 2.493  -11.937 -0.452 0.828  0.005  H5  A1L2V 25 
A1L2V H6  H6  H  0 1 N N N N N N -24.178 1.520  -12.503 0.741  -1.998 -0.010 H6  A1L2V 26 
A1L2V H7  H7  H  0 1 N N N N N N -23.196 3.343  -9.788  3.230  -1.942 0.005  H7  A1L2V 27 
A1L2V H8  H8  H  0 1 N N N N N N -25.828 3.665  -13.149 1.053  1.761  0.003  H8  A1L2V 28 
A1L2V H9  H9  H  0 1 N N N N N N -21.900 -1.496 -14.102 -4.198 -2.730 0.851  H9  A1L2V 29 
A1L2V H10 H10 H  0 1 N N N N N N -17.277 -1.990 -9.867  -6.926 1.967  0.863  H10 A1L2V 30 
A1L2V H11 H11 H  0 1 N N N N N N -26.097 6.524  -8.661  5.899  2.125  -0.859 H11 A1L2V 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 
A1L2V O17 C03 SING N N 1  
A1L2V O10 C07 DOUB N N 2  
A1L2V C07 C01 SING N N 3  
A1L2V C07 C08 SING N N 4  
A1L2V C03 C01 DOUB Y N 5  
A1L2V C03 C05 SING Y N 6  
A1L2V C01 C02 SING Y N 7  
A1L2V C05 C06 DOUB Y N 8  
A1L2V C08 C09 DOUB N E 9  
A1L2V C16 C11 DOUB Y N 10 
A1L2V C16 C15 SING Y N 11 
A1L2V C09 C11 SING N N 12 
A1L2V C11 C14 SING Y N 13 
A1L2V C15 C13 DOUB Y N 14 
A1L2V C02 C04 DOUB Y N 15 
A1L2V C06 C04 SING Y N 16 
A1L2V C06 O18 SING N N 17 
A1L2V C14 C12 DOUB Y N 18 
A1L2V C13 C12 SING Y N 19 
A1L2V C13 O19 SING N N 20 
A1L2V C12 CL1 SING N N 21 
A1L2V C15 H1  SING N N 22 
A1L2V C02 H2  SING N N 23 
A1L2V C04 H3  SING N N 24 
A1L2V C05 H4  SING N N 25 
A1L2V C08 H5  SING N N 26 
A1L2V C09 H6  SING N N 27 
A1L2V C14 H7  SING N N 28 
A1L2V C16 H8  SING N N 29 
A1L2V O17 H9  SING N N 30 
A1L2V O18 H10 SING N N 31 
A1L2V 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 
A1L2V InChI            InChI                1.06  "InChI=1S/C15H11ClO4/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+" 
A1L2V InChIKey         InChI                1.06  ROHDVIDCQSNCQQ-ORCRQEGFSA-N                                                                          
A1L2V SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(c(O)c1)C(=O)\C=C\c2ccc(O)c(Cl)c2"                                                            
A1L2V SMILES           CACTVS               3.385 "Oc1ccc(c(O)c1)C(=O)C=Cc2ccc(O)c(Cl)c2"                                                              
A1L2V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1/C=C/C(=O)c2ccc(cc2O)O)Cl)O"                                                              
A1L2V SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C=CC(=O)c2ccc(cc2O)O)Cl)O"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1L2V 
_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-chloranyl-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 
A1L2V "Create component" 2024-07-09 PDBJ 
A1L2V "Initial release"  2024-10-09 RCSB 
# 
