data_A1IWH
# 
_chem_comp.id                                    A1IWH 
_chem_comp.name                                  "(2~{R})-2-[2-chloranylethanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-phenyl-~{N}-(phenylmethyl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H26 Cl N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-11 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        500.010 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWH 
_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        9HNX 
_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 
A1IWH C11  C1  C  0 1 N N R N N N -5.227  7.732  11.192 2.067  -1.100 -0.423 C11  A1IWH 1  
A1IWH C14  C2  C  0 1 N N N N N N -2.736  7.309  9.663  -0.262 -4.119 -0.739 C14  A1IWH 2  
A1IWH C17  C3  C  0 1 N N N N N N -4.697  5.513  12.394 -0.403 -1.405 0.071  C17  A1IWH 3  
A1IWH O1   O1  O  0 1 N N N N N N -6.782  6.259  10.099 0.495  0.614  -0.025 O1   A1IWH 4  
A1IWH C2   C4  C  0 1 N N N N N N -6.271  7.370  10.113 1.652  0.340  -0.264 C2   A1IWH 5  
A1IWH N3   N1  N  0 1 N N N N N N -6.659  8.329  9.280  2.567  1.322  -0.387 N3   A1IWH 6  
A1IWH C4   C5  C  0 1 N N N N N N -7.571  8.060  8.166  2.163  2.722  -0.233 C4   A1IWH 7  
A1IWH C5   C6  C  0 1 Y N N N N N -8.476  9.242  7.933  3.364  3.614  -0.416 C5   A1IWH 8  
A1IWH C6   C7  C  0 1 Y N N N N N -7.895  10.490 7.682  3.688  4.087  -1.674 C6   A1IWH 9  
A1IWH C7   C8  C  0 1 Y N N N N N -8.684  11.610 7.495  4.789  4.906  -1.842 C7   A1IWH 10 
A1IWH C8   C9  C  0 1 Y N N N N N -10.071 11.504 7.559  5.566  5.251  -0.752 C8   A1IWH 11 
A1IWH C9   C10 C  0 1 Y N N N N N -10.658 10.262 7.811  5.242  4.778  0.506  C9   A1IWH 12 
A1IWH C10  C11 C  0 1 Y N N N N N -9.867  9.139  7.988  4.138  3.964  0.675  C10  A1IWH 13 
A1IWH N12  N2  N  0 1 N N N N N N -4.319  6.594  11.478 0.883  -1.960 -0.359 N12  A1IWH 14 
A1IWH C13  C12 C  0 1 N N N N N N -3.116  6.455  10.853 0.976  -3.262 -0.696 C13  A1IWH 15 
A1IWH CL15 CL1 CL 0 0 N N N N N N -3.658  6.832  8.208  0.186  -5.799 -1.218 CL15 A1IWH 16 
A1IWH O16  O2  O  0 1 N N N N N N -2.330  5.606  11.253 2.056  -3.743 -0.964 O16  A1IWH 17 
A1IWH C18  C13 C  0 1 N N N N N N -4.156  5.673  13.810 -1.103 -0.755 -1.125 C18  A1IWH 18 
A1IWH C19  C14 C  0 1 Y N N N N N -4.629  4.452  14.550 -2.426 -0.184 -0.683 C19  A1IWH 19 
A1IWH C20  C15 C  0 1 Y N N N N N -3.763  3.404  14.819 -2.498 1.119  -0.227 C20  A1IWH 20 
A1IWH C21  C16 C  0 1 Y N N N N N -4.180  2.278  15.530 -3.711 1.643  0.178  C21  A1IWH 21 
A1IWH C22  C17 C  0 1 Y N N N N N -5.503  2.199  15.948 -4.852 0.864  0.128  C22  A1IWH 22 
A1IWH S23  S1  S  0 1 N N N N N N -6.092  0.807  16.859 -6.398 1.532  0.645  S23  A1IWH 23 
A1IWH O24  O3  O  0 1 N N N N N N -5.535  0.934  18.182 -6.097 2.598  1.535  O24  A1IWH 24 
A1IWH N25  N3  N  0 1 N N N N N N -5.539  -0.517 16.203 -7.106 2.219  -0.686 N25  A1IWH 25 
A1IWH O26  O4  O  0 1 N N N N N N -7.518  0.859  16.754 -7.213 0.425  1.006  O26  A1IWH 26 
A1IWH C27  C18 C  0 1 Y N N N N N -6.380  3.239  15.674 -4.780 -0.438 -0.329 C27  A1IWH 27 
A1IWH C28  C19 C  0 1 Y N N N N N -5.937  4.344  14.976 -3.567 -0.961 -0.738 C28  A1IWH 28 
A1IWH C29  C20 C  0 1 Y N N N N N -5.860  8.294  12.444 3.019  -1.474 0.684  C29  A1IWH 29 
A1IWH C30  C21 C  0 1 Y N N N N N -7.068  7.795  12.948 4.384  -1.403 0.475  C30  A1IWH 30 
A1IWH C31  C22 C  0 1 Y N N N N N -7.593  8.271  14.151 5.257  -1.746 1.490  C31  A1IWH 31 
A1IWH C32  C23 C  0 1 Y N N N N N -6.929  9.239  14.855 4.766  -2.158 2.715  C32  A1IWH 32 
A1IWH C33  C24 C  0 1 Y N N N N N -5.725  9.750  14.354 3.401  -2.228 2.924  C33  A1IWH 33 
A1IWH C34  C25 C  0 1 Y N N N N N -5.200  9.276  13.166 2.528  -1.881 1.910  C34  A1IWH 34 
A1IWH H11  H1  H  0 1 N N N N N N -4.609  8.535  10.765 2.560  -1.232 -1.386 H11  A1IWH 35 
A1IWH H14A H2  H  0 0 N N N N N N -2.950  8.363  9.894  -0.728 -4.135 0.247  H14A A1IWH 36 
A1IWH H14B H3  H  0 0 N N N N N N -1.661  7.188  9.463  -0.964 -3.709 -1.465 H14B A1IWH 37 
A1IWH H17A H4  H  0 0 N N N N N N -5.795  5.474  12.447 -1.029 -2.203 0.468  H17A A1IWH 38 
A1IWH H17B H5  H  0 0 N N N N N N -4.316  4.566  11.985 -0.235 -0.655 0.844  H17B A1IWH 39 
A1IWH H3   H6  H  0 1 N N N N N N -6.319  9.260  9.417  3.492  1.102  -0.578 H3   A1IWH 40 
A1IWH H4B  H7  H  0 1 N N N N N N -6.985  7.867  7.256  1.410  2.968  -0.981 H4B  A1IWH 41 
A1IWH H4A  H8  H  0 1 N N N N N N -8.182  7.176  8.403  1.747  2.872  0.764  H4A  A1IWH 42 
A1IWH H6   H9  H  0 1 N N N N N N -6.820  10.579 7.634  3.080  3.818  -2.525 H6   A1IWH 43 
A1IWH H7   H10 H  0 1 N N N N N N -8.224  12.567 7.299  5.042  5.275  -2.825 H7   A1IWH 44 
A1IWH H8   H11 H  0 1 N N N N N N -10.689 12.378 7.415  6.427  5.890  -0.883 H8   A1IWH 45 
A1IWH H9   H12 H  0 1 N N N N N N -11.733 10.177 7.868  5.849  5.048  1.357  H9   A1IWH 46 
A1IWH H10  H13 H  0 1 N N N N N N -10.328 8.179  8.169  3.885  3.595  1.658  H10  A1IWH 47 
A1IWH H18B H14 H  0 0 N N N N N N -3.057  5.717  13.801 -0.477 0.043  -1.523 H18B A1IWH 48 
A1IWH H18A H15 H  0 0 N N N N N N -4.556  6.586  14.275 -1.271 -1.505 -1.898 H18A A1IWH 49 
A1IWH H20  H16 H  0 1 N N N N N N -2.742  3.460  14.470 -1.607 1.728  -0.188 H20  A1IWH 50 
A1IWH H21  H17 H  0 1 N N N N N N -3.486  1.481  15.752 -3.768 2.661  0.535  H21  A1IWH 51 
A1IWH H25B H18 H  0 0 N N N N N N -5.871  -1.308 16.717 -6.652 2.195  -1.543 H25B A1IWH 52 
A1IWH H25A H19 H  0 0 N N N N N N -5.856  -0.578 15.257 -7.973 2.645  -0.608 H25A A1IWH 53 
A1IWH H27  H20 H  0 1 N N N N N N -7.406  3.184  16.006 -5.671 -1.047 -0.369 H27  A1IWH 54 
A1IWH H28  H21 H  0 1 N N N N N N -6.630  5.143  14.758 -3.511 -1.979 -1.095 H28  A1IWH 55 
A1IWH H30  H22 H  0 1 N N N N N N -7.600  7.032  12.399 4.768  -1.081 -0.482 H30  A1IWH 56 
A1IWH H31  H23 H  0 1 N N N N N N -8.525  7.875  14.527 6.324  -1.692 1.327  H31  A1IWH 57 
A1IWH H32  H24 H  0 1 N N N N N N -7.330  9.605  15.788 5.448  -2.427 3.508  H32  A1IWH 58 
A1IWH H33  H25 H  0 1 N N N N N N -5.202  10.521 14.900 3.017  -2.550 3.881  H33  A1IWH 59 
A1IWH H34  H26 H  0 1 N N N N N N -4.267  9.675  12.797 1.462  -1.935 2.074  H34  A1IWH 60 
# 
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 
A1IWH O1  C2   DOUB N N 1  
A1IWH C2  N3   SING N N 2  
A1IWH N3  C4   SING N N 3  
A1IWH C4  C5   SING N N 4  
A1IWH C5  C6   DOUB Y N 5  
A1IWH C6  C7   SING Y N 6  
A1IWH C7  C8   DOUB Y N 7  
A1IWH C8  C9   SING Y N 8  
A1IWH C9  C10  DOUB Y N 9  
A1IWH C2  C11  SING N N 10 
A1IWH C11 N12  SING N N 11 
A1IWH N12 C13  SING N N 12 
A1IWH C13 C14  SING N N 13 
A1IWH C14 CL15 SING N N 14 
A1IWH C13 O16  DOUB N N 15 
A1IWH N12 C17  SING N N 16 
A1IWH C17 C18  SING N N 17 
A1IWH C18 C19  SING N N 18 
A1IWH C19 C20  DOUB Y N 19 
A1IWH C20 C21  SING Y N 20 
A1IWH C21 C22  DOUB Y N 21 
A1IWH C22 S23  SING N N 22 
A1IWH S23 O24  DOUB N N 23 
A1IWH S23 N25  SING N N 24 
A1IWH S23 O26  DOUB N N 25 
A1IWH C22 C27  SING Y N 26 
A1IWH C27 C28  DOUB Y N 27 
A1IWH C11 C29  SING N N 28 
A1IWH C29 C30  DOUB Y N 29 
A1IWH C30 C31  SING Y N 30 
A1IWH C31 C32  DOUB Y N 31 
A1IWH C32 C33  SING Y N 32 
A1IWH C33 C34  DOUB Y N 33 
A1IWH C10 C5   SING Y N 34 
A1IWH C28 C19  SING Y N 35 
A1IWH C34 C29  SING Y N 36 
A1IWH C11 H11  SING N N 37 
A1IWH C14 H14A SING N N 38 
A1IWH C14 H14B SING N N 39 
A1IWH C17 H17A SING N N 40 
A1IWH C17 H17B SING N N 41 
A1IWH N3  H3   SING N N 42 
A1IWH C4  H4B  SING N N 43 
A1IWH C4  H4A  SING N N 44 
A1IWH C6  H6   SING N N 45 
A1IWH C7  H7   SING N N 46 
A1IWH C8  H8   SING N N 47 
A1IWH C9  H9   SING N N 48 
A1IWH C10 H10  SING N N 49 
A1IWH C18 H18B SING N N 50 
A1IWH C18 H18A SING N N 51 
A1IWH C20 H20  SING N N 52 
A1IWH C21 H21  SING N N 53 
A1IWH N25 H25B SING N N 54 
A1IWH N25 H25A SING N N 55 
A1IWH C27 H27  SING N N 56 
A1IWH C28 H28  SING N N 57 
A1IWH C30 H30  SING N N 58 
A1IWH C31 H31  SING N N 59 
A1IWH C32 H32  SING N N 60 
A1IWH C33 H33  SING N N 61 
A1IWH C34 H34  SING N N 62 
# 
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 
A1IWH InChI            InChI                1.06  "InChI=1S/C25H26ClN3O4S/c26-17-23(30)29(16-15-19-11-13-22(14-12-19)34(27,32)33)24(21-9-5-2-6-10-21)25(31)28-18-20-7-3-1-4-8-20/h1-14,24H,15-18H2,(H,28,31)(H2,27,32,33)/t24-/m1/s1" 
A1IWH InChIKey         InChI                1.06  XYHZRIQHKQXNLJ-XMMPIXPASA-N                                                                                                                                                         
A1IWH SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(CCN([C@@H](C(=O)NCc2ccccc2)c3ccccc3)C(=O)CCl)cc1"                                                                                                                
A1IWH SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(CCN([CH](C(=O)NCc2ccccc2)c3ccccc3)C(=O)CCl)cc1"                                                                                                                  
A1IWH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNC(=O)[C@@H](c2ccccc2)N(CCc3ccc(cc3)S(=O)(=O)N)C(=O)CCl"                                                                                                                
A1IWH SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNC(=O)C(c2ccccc2)N(CCc3ccc(cc3)S(=O)(=O)N)C(=O)CCl"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IWH 
_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~{R})-2-[2-chloranylethanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-phenyl-~{N}-(phenylmethyl)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 
A1IWH "Create component" 2024-12-11 PDBE 
A1IWH "Initial release"  2025-12-24 RCSB 
# 
