data_A1ARY
# 
_chem_comp.id                                    A1ARY 
_chem_comp.name                                  "(2R)-N-[(1M)-3'-chloro[1,1'-biphenyl]-3-yl]-N-(5-chloropyridin-3-yl)-2-hydroxy-2-sulfanylacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 Cl2 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-14 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        405.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ARY 
_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        9BSQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1ARY N1  N1  N  0 1 N N N N N N -12.898 -13.002 -17.218 1.303  0.185  -0.011 N1  A1ARY 1  
A1ARY C4  C1  C  0 1 N N R N N N -12.652 -10.461 -17.101 2.520  2.311  0.328  C4  A1ARY 2  
A1ARY C5  C2  C  0 1 Y N N N N N -10.549 -13.578 -17.840 -1.108 0.072  0.032  C5  A1ARY 3  
A1ARY C6  C3  C  0 1 Y N N N N N -9.590  -13.861 -18.832 -2.281 -0.675 -0.039 C6  A1ARY 4  
A1ARY C7  C4  C  0 1 Y N N N N N -9.947  -13.841 -20.178 -2.215 -2.055 -0.218 C7  A1ARY 5  
A1ARY C8  C5  C  0 1 Y N N N N N -11.253 -13.548 -20.537 -0.988 -2.680 -0.325 C8  A1ARY 6  
A1ARY C10 C6  C  0 1 Y N N N N N -8.204  -14.174 -18.424 -3.599 -0.002 0.076  C10 A1ARY 7  
A1ARY C13 C7  C  0 1 Y N N N N N -5.588  -14.685 -17.525 -6.057 1.254  0.291  C13 A1ARY 8  
A1ARY C15 C8  C  0 1 Y N N N N N -7.417  -15.165 -19.029 -3.666 1.379  0.250  C15 A1ARY 9  
A1ARY C17 C9  C  0 1 Y N N N N N -14.862 -16.124 -16.551 4.670  -1.231 0.401  C17 A1ARY 10 
A1ARY C1  C10 C  0 1 Y N N N N N -13.565 -14.150 -16.627 2.533  -0.424 -0.289 C1  A1ARY 11 
A1ARY C11 C11 C  0 1 Y N N N N N -7.663  -13.446 -17.370 -4.773 -0.748 0.005  C11 A1ARY 12 
A1ARY C12 C12 C  0 1 Y N N N N N -6.380  -13.701 -16.950 -5.997 -0.117 0.113  C12 A1ARY 13 
A1ARY C14 C13 C  0 1 Y N N N N N -6.120  -15.406 -18.587 -4.894 2.000  0.357  C14 A1ARY 14 
A1ARY C16 C14 C  0 1 Y N N N N N -14.315 -15.099 -17.305 3.466  -0.624 0.725  C16 A1ARY 15 
A1ARY C18 C15 C  0 1 Y N N N N N -14.660 -16.201 -15.190 4.901  -1.616 -0.908 C18 A1ARY 16 
A1ARY C19 C16 C  0 1 Y N N N N N -13.389 -14.314 -15.251 2.835  -0.848 -1.577 C19 A1ARY 17 
A1ARY C2  C17 C  0 1 Y N N N N N -11.856 -13.271 -18.204 0.120  -0.562 -0.082 C2  A1ARY 18 
A1ARY C3  C18 C  0 1 N N N N N N -13.313 -11.765 -16.727 1.257  1.488  0.329  C3  A1ARY 19 
A1ARY C9  C19 C  0 1 Y N N N N N -12.199 -13.275 -19.558 0.177  -1.940 -0.254 C9  A1ARY 20 
A1ARY N2  N2  N  0 1 Y N N N N N -13.925 -15.307 -14.527 3.993  -1.417 -1.843 N2  A1ARY 21 
A1ARY O1  O1  O  0 1 N N N N N N -12.295 -10.362 -18.441 2.214  3.653  0.712  O1  A1ARY 22 
A1ARY O2  O2  O  0 1 N N N N N N -14.185 -11.675 -15.867 0.201  1.999  0.635  O2  A1ARY 23 
A1ARY CL1 CL1 CL 0 0 N N N N N N -5.825  -12.728 -15.631 -7.462 -1.045 0.025  CL1 A1ARY 24 
A1ARY CL2 CL2 CL 0 0 N N N N N N -15.819 -17.338 -17.321 5.875  -1.499 1.621  CL2 A1ARY 25 
A1ARY H1  H1  H  0 1 N N N N N N -13.316 -9.632  -16.817 3.232  1.885  1.035  H1  A1ARY 26 
A1ARY H2  H3  H  0 1 N N N N N N -10.270 -13.599 -16.797 -1.155 1.142  0.171  H2  A1ARY 27 
A1ARY H3  H4  H  0 1 N N N N N N -9.210  -14.053 -20.938 -3.123 -2.637 -0.273 H3  A1ARY 28 
A1ARY H4  H5  H  0 1 N N N N N N -11.535 -13.532 -21.579 -0.938 -3.749 -0.463 H4  A1ARY 29 
A1ARY H7  H6  H  0 1 N N N N N N -4.591  -14.884 -17.159 -7.016 1.745  0.375  H7  A1ARY 30 
A1ARY H9  H7  H  0 1 N N N N N N -7.821  -15.746 -19.845 -2.759 1.962  0.301  H9  A1ARY 31 
A1ARY H6  H8  H  0 1 N N N N N N -8.250  -12.682 -16.883 -4.727 -1.818 -0.134 H6  A1ARY 32 
A1ARY H8  H9  H  0 1 N N N N N N -5.521  -16.161 -19.074 -4.947 3.070  0.495  H8  A1ARY 33 
A1ARY H10 H10 H  0 1 N N N N N N -14.466 -15.041 -18.373 3.258  -0.313 1.738  H10 A1ARY 34 
A1ARY H11 H11 H  0 1 N N N N N N -15.113 -17.014 -14.641 5.839  -2.086 -1.167 H11 A1ARY 35 
A1ARY H12 H12 H  0 1 N N N N N N -12.778 -13.589 -14.734 2.115  -0.705 -2.369 H12 A1ARY 36 
A1ARY H5  H13 H  0 1 N N N N N N -13.217 -13.062 -19.848 1.134  -2.433 -0.338 H5  A1ARY 37 
A1ARY H13 H14 H  0 1 N N N N N N -11.887 -9.519  -18.599 1.584  4.096  0.126  H13 A1ARY 38 
A1ARY S1  S1  S  0 1 N Y N N N N -11.611 -10.786 -15.605 3.243  2.308  -1.336 S1  A1ARY 39 
A1ARY HS  HS  H  0 1 N Y N N N N -12.421 -11.475 -14.857 4.343  3.068  -1.189 HS  A1ARY 40 
# 
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 
A1ARY C1  N1  SING N N 1  
A1ARY C1  C16 DOUB Y N 2  
A1ARY C1  C19 SING Y N 3  
A1ARY N1  C2  SING N N 4  
A1ARY N1  C3  SING N N 5  
A1ARY C2  C5  DOUB Y N 6  
A1ARY C2  C9  SING Y N 7  
A1ARY C3  C4  SING N N 8  
A1ARY C3  O2  DOUB N N 9  
A1ARY C4  O1  SING N N 10 
A1ARY C5  C6  SING Y N 11 
A1ARY C6  C7  DOUB Y N 12 
A1ARY C6  C10 SING N N 13 
A1ARY C7  C8  SING Y N 14 
A1ARY C8  C9  DOUB Y N 15 
A1ARY C10 C11 DOUB Y N 16 
A1ARY C10 C15 SING Y N 17 
A1ARY C11 C12 SING Y N 18 
A1ARY C12 C13 DOUB Y N 19 
A1ARY C12 CL1 SING N N 20 
A1ARY C13 C14 SING Y N 21 
A1ARY C14 C15 DOUB Y N 22 
A1ARY C16 C17 SING Y N 23 
A1ARY C17 C18 DOUB Y N 24 
A1ARY C17 CL2 SING N N 25 
A1ARY C18 N2  SING Y N 26 
A1ARY N2  C19 DOUB Y N 27 
A1ARY C4  H1  SING N N 28 
A1ARY C5  H2  SING N N 29 
A1ARY C7  H3  SING N N 30 
A1ARY C8  H4  SING N N 31 
A1ARY C13 H7  SING N N 32 
A1ARY C15 H9  SING N N 33 
A1ARY C11 H6  SING N N 34 
A1ARY C14 H8  SING N N 35 
A1ARY C16 H10 SING N N 36 
A1ARY C18 H11 SING N N 37 
A1ARY C19 H12 SING N N 38 
A1ARY C9  H5  SING N N 39 
A1ARY O1  H13 SING N N 40 
A1ARY C4  S1  SING N N 41 
A1ARY S1  HS  SING N N 42 
# 
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 
A1ARY SMILES           ACDLabs              12.01 "Clc1cc(cnc1)N(C(=O)C(O)S)c1cc(ccc1)c1cccc(Cl)c1"                                                                                   
A1ARY InChI            InChI                1.06  "InChI=1S/C19H14Cl2N2O2S/c20-14-5-1-3-12(7-14)13-4-2-6-16(8-13)23(18(24)19(25)26)17-9-15(21)10-22-11-17/h1-11,19,25-26H/t19-/m1/s1" 
A1ARY InChIKey         InChI                1.06  IXEUTDXECAJRRN-LJQANCHMSA-N                                                                                                         
A1ARY SMILES_CANONICAL CACTVS               3.385 "O[C@H](S)C(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3"                                                                               
A1ARY SMILES           CACTVS               3.385 "O[CH](S)C(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3"                                                                                
A1ARY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)N(c2cc(cnc2)Cl)C(=O)[C@H](O)S)c3cccc(c3)Cl"                                                                             
A1ARY SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)N(c2cc(cnc2)Cl)C(=O)C(O)S)c3cccc(c3)Cl"                                                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1ARY "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-N-[(1M)-3'-chloro[1,1'-biphenyl]-3-yl]-N-(5-chloropyridin-3-yl)-2-hydroxy-2-sulfanylacetamide"      
A1ARY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-~{N}-(5-chloranylpyridin-3-yl)-~{N}-[3-(3-chlorophenyl)phenyl]-2-oxidanyl-2-sulfanyl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ARY "Create component" 2024-05-14 RCSB 
A1ARY "Modify PCM"       2024-09-27 PDBE 
A1ARY "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ARY 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C4 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
