data_A1HZ5
# 
_chem_comp.id                                    A1HZ5 
_chem_comp.name                                  "4-chloranyl-2-[2-(3-iodanylphenoxy)ethanoylamino]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 Cl I N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-13 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        431.610 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1HZ5 
_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        8RCU 
_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 
A1HZ5 C02  C1  C  0 1 N N N N N N 167.709 130.561 127.401 -1.931 -0.319 0.060  C02  A1HZ5 1  
A1HZ5 C03  C2  C  0 1 N N N N N N 167.991 130.957 125.954 -0.650 -1.060 0.342  C03  A1HZ5 2  
A1HZ5 C05  C3  C  0 1 Y N N N N N 166.752 132.539 124.710 1.703  -0.738 0.242  C05  A1HZ5 3  
A1HZ5 C06  C4  C  0 1 Y N N N N N 167.050 132.034 123.299 1.844  -2.035 0.714  C06  A1HZ5 4  
A1HZ5 C07  C5  C  0 1 Y N N N N N 166.200 132.266 122.321 3.105  -2.564 0.911  C07  A1HZ5 5  
A1HZ5 C08  C6  C  0 1 Y N N N N N 164.919 133.049 122.595 4.226  -1.801 0.640  C08  A1HZ5 6  
A1HZ5 C09  C7  C  0 1 Y N N N N N 164.663 133.490 123.809 4.089  -0.508 0.170  C09  A1HZ5 7  
A1HZ5 C11  C8  C  0 1 Y N N N N N 165.648 133.218 124.943 2.830  0.025  -0.030 C11  A1HZ5 8  
A1HZ5 C13  C9  C  0 1 Y N N N N N 165.995 130.154 129.234 -4.301 -0.199 0.128  C13  A1HZ5 9  
A1HZ5 C14  C10 C  0 1 Y N N N N N 166.847 130.427 130.294 -4.299 1.180  0.287  C14  A1HZ5 10 
A1HZ5 C15  C11 C  0 1 Y N N N N N 166.497 130.050 131.581 -5.473 1.895  0.138  C15  A1HZ5 11 
A1HZ5 C17  C12 C  0 1 Y N N N N N 165.294 129.404 131.811 -6.657 1.243  -0.171 C17  A1HZ5 12 
A1HZ5 C18  C13 C  0 1 Y N N N N N 164.441 129.132 130.754 -6.677 -0.125 -0.333 C18  A1HZ5 13 
A1HZ5 C19  C14 C  0 1 Y N N N N N 164.793 129.506 129.467 -5.498 -0.861 -0.185 C19  A1HZ5 14 
A1HZ5 C20  C15 C  0 1 N N N N N N 163.850 129.205 128.302 -5.512 -2.325 -0.356 C20  A1HZ5 15 
A1HZ5 I10  I1  I  0 1 N N N N N N 162.892 134.571 124.187 5.790  0.644  -0.239 I10  A1HZ5 16 
A1HZ5 N12  N1  N  0 1 N N N N N N 166.334 130.532 127.872 -3.119 -0.921 0.272  N12  A1HZ5 17 
A1HZ5 O01  O1  O  0 1 N N N N N N 168.609 130.281 128.115 -1.894 0.821  -0.353 O01  A1HZ5 18 
A1HZ5 O04  O2  O  0 1 N N N N N N 167.652 132.300 125.756 0.464  -0.217 0.041  O04  A1HZ5 19 
A1HZ5 O21  O3  O  0 1 N N N N N N 162.806 129.890 128.143 -6.640 -2.945 -0.754 O21  A1HZ5 20 
A1HZ5 O22  O4  O  0 1 N N N N N N 164.118 128.273 127.499 -4.506 -2.971 -0.139 O22  A1HZ5 21 
A1HZ5 CL16 CL1 CL 0 0 N N N N N N 167.594 130.400 132.944 -5.464 3.619  0.340  CL16 A1HZ5 22 
A1HZ5 H031 H1  H  0 0 N N N N N N 167.393 130.326 125.280 -0.618 -1.343 1.395  H031 A1HZ5 23 
A1HZ5 H032 H2  H  0 0 N N N N N N 169.060 130.814 125.738 -0.605 -1.957 -0.276 H032 A1HZ5 24 
A1HZ5 H061 H3  H  0 0 N N N N N N 167.960 131.486 123.104 0.969  -2.630 0.926  H061 A1HZ5 25 
A1HZ5 H071 H4  H  0 0 N N N N N N 166.409 131.903 121.326 3.215  -3.573 1.278  H071 A1HZ5 26 
A1HZ5 H081 H5  H  0 0 N N N N N N 164.222 133.241 121.793 5.211  -2.217 0.797  H081 A1HZ5 27 
A1HZ5 H111 H6  H  0 0 N N N N N N 165.439 133.583 125.938 2.723  1.034  -0.401 H111 A1HZ5 28 
A1HZ5 H141 H7  H  0 0 N N N N N N 167.784 130.934 130.116 -3.381 1.694  0.527  H141 A1HZ5 29 
A1HZ5 H171 H8  H  0 0 N N N N N N 165.021 129.112 132.814 -7.569 1.810  -0.285 H171 A1HZ5 30 
A1HZ5 H181 H9  H  0 0 N N N N N N 163.502 128.629 130.933 -7.602 -0.628 -0.573 H181 A1HZ5 31 
A1HZ5 H121 H10 H  0 0 N N N N N N 165.599 130.779 127.240 -3.150 -1.857 0.525  H121 A1HZ5 32 
A1HZ5 H1   H11 H  0 1 N N N N N N 162.335 129.578 127.379 -6.601 -3.907 -0.853 H1   A1HZ5 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 
A1HZ5 C07 C08  DOUB Y N 1  
A1HZ5 C07 C06  SING Y N 2  
A1HZ5 C08 C09  SING Y N 3  
A1HZ5 C06 C05  DOUB Y N 4  
A1HZ5 C09 I10  SING N N 5  
A1HZ5 C09 C11  DOUB Y N 6  
A1HZ5 C05 C11  SING Y N 7  
A1HZ5 C05 O04  SING N N 8  
A1HZ5 O04 C03  SING N N 9  
A1HZ5 C03 C02  SING N N 10 
A1HZ5 C02 N12  SING N N 11 
A1HZ5 C02 O01  DOUB N N 12 
A1HZ5 O22 C20  DOUB N N 13 
A1HZ5 N12 C13  SING N N 14 
A1HZ5 O21 C20  SING N N 15 
A1HZ5 C20 C19  SING N N 16 
A1HZ5 C13 C19  DOUB Y N 17 
A1HZ5 C13 C14  SING Y N 18 
A1HZ5 C19 C18  SING Y N 19 
A1HZ5 C14 C15  DOUB Y N 20 
A1HZ5 C18 C17  DOUB Y N 21 
A1HZ5 C15 C17  SING Y N 22 
A1HZ5 C15 CL16 SING N N 23 
A1HZ5 C03 H031 SING N N 24 
A1HZ5 C03 H032 SING N N 25 
A1HZ5 C06 H061 SING N N 26 
A1HZ5 C07 H071 SING N N 27 
A1HZ5 C08 H081 SING N N 28 
A1HZ5 C11 H111 SING N N 29 
A1HZ5 C14 H141 SING N N 30 
A1HZ5 C17 H171 SING N N 31 
A1HZ5 C18 H181 SING N N 32 
A1HZ5 N12 H121 SING N N 33 
A1HZ5 O21 H1   SING N N 34 
# 
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 
A1HZ5 InChI            InChI                1.06  "InChI=1S/C15H11ClINO4/c16-9-4-5-12(15(20)21)13(6-9)18-14(19)8-22-11-3-1-2-10(17)7-11/h1-7H,8H2,(H,18,19)(H,20,21)" 
A1HZ5 InChIKey         InChI                1.06  BLZUECRUYVEGBF-UHFFFAOYSA-N                                                                                         
A1HZ5 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(Cl)cc1NC(=O)COc2cccc(I)c2"                                                                             
A1HZ5 SMILES           CACTVS               3.385 "OC(=O)c1ccc(Cl)cc1NC(=O)COc2cccc(I)c2"                                                                             
A1HZ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)I)OCC(=O)Nc2cc(ccc2C(=O)O)Cl"                                                                           
A1HZ5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)I)OCC(=O)Nc2cc(ccc2C(=O)O)Cl"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1HZ5 
_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        "4-chloranyl-2-[2-(3-iodanylphenoxy)ethanoylamino]benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1HZ5 "Create component" 2023-12-13 PDBE 
A1HZ5 "Initial release"  2024-12-18 RCSB 
# 
