data_A1AHX
# 
_chem_comp.id                                    A1AHX 
_chem_comp.name                                  "(1S,2R,4S)-N-(2-fluoro-2-methylpropyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H30 F N O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-11 
_chem_comp.pdbx_modified_date                    2024-06-07 
_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                        539.615 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AHX 
_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        8VZQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AHX N1  N1  N 0 1 N N N N N N 47.208 14.307 60.247 -2.976 -1.039 0.762  N1  A1AHX 1  
A1AHX C4  C1  C 0 1 N N N N N N 51.190 11.873 58.079 2.527  -1.003 0.654  C4  A1AHX 2  
A1AHX C5  C2  C 0 1 Y N N N N N 52.584 11.578 57.706 3.668  -1.206 -0.256 C5  A1AHX 3  
A1AHX C6  C3  C 0 1 Y N N N N N 53.239 12.413 56.783 3.464  -1.761 -1.523 C6  A1AHX 4  
A1AHX C7  C4  C 0 1 Y N N N N N 54.565 12.152 56.433 4.535  -1.948 -2.370 C7  A1AHX 5  
A1AHX C8  C5  C 0 1 Y N N N N N 55.219 11.037 56.957 5.814  -1.587 -1.967 C8  A1AHX 6  
A1AHX C10 C6  C 0 1 Y N N N N N 53.250 10.461 58.228 4.956  -0.839 0.143  C10 A1AHX 7  
A1AHX C13 C7  C 0 1 Y N N N N N 51.992 12.061 61.246 2.459  2.003  -0.544 C13 A1AHX 8  
A1AHX C15 C8  C 0 1 Y N N N N N 51.512 10.814 63.241 3.471  4.062  0.150  C15 A1AHX 9  
A1AHX C17 C9  C 0 1 Y N N N N N 50.084 10.574 61.327 3.089  2.334  1.767  C17 A1AHX 10 
A1AHX C20 C10 C 0 1 N N N N N N 44.595 14.117 60.365 -3.067 -2.618 -1.105 C20 A1AHX 11 
A1AHX C21 C11 C 0 1 N N N N N N 43.519 13.035 60.604 -1.558 -2.444 -1.284 C21 A1AHX 12 
A1AHX C22 C12 C 0 1 N N N N N N 44.319 14.832 59.027 -3.467 -4.041 -1.498 C22 A1AHX 13 
A1AHX C24 C13 C 0 1 Y N N N N N 48.290 15.826 61.844 -4.768 0.058  -0.428 C24 A1AHX 14 
A1AHX C26 C14 C 0 1 Y N N N N N 49.386 14.884 63.771 -4.554 2.359  -1.064 C26 A1AHX 15 
A1AHX C28 C15 C 0 1 Y N N N N N 49.041 13.587 63.375 -3.290 2.402  -0.495 C28 A1AHX 16 
A1AHX C1  C16 C 0 1 N N R N N N 49.439 13.945 58.599 -0.275 -0.645 1.049  C1  A1AHX 17 
A1AHX C11 C17 C 0 1 N N N N N N 50.496 11.808 59.240 2.036  0.181  1.097  C11 A1AHX 18 
A1AHX C12 C18 C 0 1 Y N N N N N 50.878 11.482 60.623 2.536  1.528  0.768  C12 A1AHX 19 
A1AHX C14 C19 C 0 1 Y N N N N N 52.315 11.718 62.553 2.927  3.263  -0.847 C14 A1AHX 20 
A1AHX C16 C20 C 0 1 Y N N N N N 50.404 10.235 62.639 3.546  3.597  1.456  C16 A1AHX 21 
A1AHX C18 C21 C 0 1 N N S N N N 49.168 12.461 58.906 0.857  -0.167 2.010  C18 A1AHX 22 
A1AHX C19 C22 C 0 1 N N N N N N 46.003 13.466 60.333 -3.438 -2.370 0.359  C19 A1AHX 23 
A1AHX C2  C23 C 0 1 N N N N N N 49.955 13.919 57.164 0.280  -1.997 0.540  C2  A1AHX 24 
A1AHX C23 C24 C 0 1 Y N N N N N 47.938 14.538 61.432 -3.505 0.101  0.147  C23 A1AHX 25 
A1AHX C25 C25 C 0 1 Y N N N N N 49.015 15.990 63.011 -5.290 1.184  -1.034 C25 A1AHX 26 
A1AHX C27 C26 C 0 1 N N N N N N 50.647 14.132 65.651 -6.376 3.353  -2.226 C27 A1AHX 27 
A1AHX C29 C27 C 0 1 Y N N N N N 48.326 13.423 62.200 -2.767 1.277  0.112  C29 A1AHX 28 
A1AHX C3  C28 C 0 1 N N S N N N 50.207 12.399 57.034 1.648  -2.086 1.286  C3  A1AHX 29 
A1AHX C9  C29 C 0 1 Y N N N N N 54.567 10.203 57.853 6.021  -1.035 -0.710 C9  A1AHX 30 
A1AHX F1  F1  F 0 1 N N N N N N 44.507 15.027 61.337 -3.742 -1.702 -1.918 F1  A1AHX 31 
A1AHX O1  O1  O 0 1 N N N N N N 48.178 16.331 58.790 -2.198 0.304  2.636  O1  A1AHX 32 
A1AHX O2  O2  O 0 1 N N N N N N 56.521 10.780 56.592 6.866  -1.774 -2.806 O2  A1AHX 33 
A1AHX O3  O3  O 0 1 N N N N N N 51.832 10.476 64.520 3.932  5.304  -0.154 O3  A1AHX 34 
A1AHX O4  O4  O 0 1 N N N N N N 48.965 12.007 57.586 1.313  -1.446 2.567  O4  A1AHX 35 
A1AHX O5  O5  O 0 1 N N N N N N 50.105 15.181 64.883 -5.069 3.468  -1.661 O5  A1AHX 36 
A1AHX O6  O6  O 0 1 N N N N N N 46.935 14.429 57.582 -1.838 -2.143 2.608  O6  A1AHX 37 
A1AHX S1  S1  S 0 1 N N N N N N 47.818 14.905 58.664 -1.831 -0.884 1.949  S1  A1AHX 38 
A1AHX H6  H1  H 0 1 N N N N N N 52.718 13.253 56.347 2.470  -2.043 -1.837 H6  A1AHX 39 
A1AHX H7  H2  H 0 1 N N N N N N 55.085 12.814 55.756 4.379  -2.377 -3.349 H7  A1AHX 40 
A1AHX H10 H3  H 0 1 N N N N N N 52.744 9.802  58.919 5.117  -0.405 1.119  H10 A1AHX 41 
A1AHX H11 H4  H 0 1 N N N N N N 52.600 12.774 60.710 2.036  1.382  -1.320 H11 A1AHX 42 
A1AHX H15 H5  H 0 1 N N N N N N 49.220 10.134 60.852 3.148  1.972  2.783  H15 A1AHX 43 
A1AHX H20 H6  H 0 1 N N N N N N 43.716 12.525 61.559 -1.260 -1.457 -0.927 H20 A1AHX 44 
A1AHX H18 H7  H 0 1 N N N N N N 42.526 13.507 60.639 -1.033 -3.210 -0.714 H18 A1AHX 45 
A1AHX H19 H8  H 0 1 N N N N N N 43.548 12.302 59.784 -1.304 -2.539 -2.340 H19 A1AHX 46 
A1AHX H23 H9  H 0 1 N N N N N N 43.320 15.291 59.055 -2.941 -4.754 -0.864 H23 A1AHX 47 
A1AHX H22 H10 H 0 1 N N N N N N 45.077 15.613 58.865 -4.542 -4.165 -1.370 H22 A1AHX 48 
A1AHX H21 H11 H 0 1 N N N N N N 44.364 14.102 58.205 -3.202 -4.218 -2.541 H21 A1AHX 49 
A1AHX H24 H12 H 0 1 N N N N N N 47.999 16.685 61.257 -5.341 -0.858 -0.405 H24 A1AHX 50 
A1AHX H29 H13 H 0 1 N N N N N N 49.326 12.733 63.972 -2.714 3.316  -0.527 H29 A1AHX 51 
A1AHX H1  H14 H 0 1 N N N N N N 50.146 14.406 59.304 -0.407 0.056  0.224  H1  A1AHX 52 
A1AHX H12 H15 H 0 1 N N N N N N 53.182 12.150 63.031 2.871  3.629  -1.862 H12 A1AHX 53 
A1AHX H14 H16 H 0 1 N N N N N N 49.795 9.528  63.183 3.962  4.225  2.230  H14 A1AHX 54 
A1AHX H3  H17 H 0 1 N N N N N N 48.361 12.279 59.631 0.573  0.603  2.727  H3  A1AHX 55 
A1AHX H16 H18 H 0 1 N N N N N N 46.022 12.796 59.461 -2.964 -3.124 0.987  H16 A1AHX 56 
A1AHX H17 H19 H 0 1 N N N N N N 46.097 12.871 61.254 -4.520 -2.428 0.474  H17 A1AHX 57 
A1AHX H5  H20 H 0 1 N N N N N N 50.880 14.503 57.046 -0.377 -2.819 0.826  H5  A1AHX 58 
A1AHX H4  H21 H 0 1 N N N N N N 49.201 14.276 56.447 0.428  -1.977 -0.539 H4  A1AHX 59 
A1AHX H25 H22 H 0 1 N N N N N N 49.295 16.982 63.334 -6.270 1.149  -1.485 H25 A1AHX 60 
A1AHX H28 H23 H 0 1 N N N N N N 51.195 14.550 66.509 -7.087 3.084  -1.445 H28 A1AHX 61 
A1AHX H26 H24 H 0 1 N N N N N N 49.834 13.486 66.015 -6.666 4.306  -2.669 H26 A1AHX 62 
A1AHX H27 H25 H 0 1 N N N N N N 51.335 13.540 65.029 -6.373 2.580  -2.995 H27 A1AHX 63 
A1AHX H30 H26 H 0 1 N N N N N N 48.063 12.429 61.869 -1.784 1.312  0.558  H30 A1AHX 64 
A1AHX H2  H27 H 0 1 N N N N N N 50.414 12.065 56.007 2.085  -3.082 1.352  H2  A1AHX 65 
A1AHX H9  H28 H 0 1 N N N N N N 55.084 9.348  58.263 7.017  -0.756 -0.401 H9  A1AHX 66 
A1AHX H8  H29 H 0 1 N N N N N N 56.823 9.993  57.029 7.048  -1.020 -3.384 H8  A1AHX 67 
A1AHX H13 H30 H 0 1 N N N N N N 51.195 9.855  64.853 3.266  6.001  -0.076 H13 A1AHX 68 
# 
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 
A1AHX C7  C6  DOUB Y N 1  
A1AHX C7  C8  SING Y N 2  
A1AHX O2  C8  SING N N 3  
A1AHX C6  C5  SING Y N 4  
A1AHX C8  C9  DOUB Y N 5  
A1AHX C3  C2  SING N N 6  
A1AHX C3  O4  SING N N 7  
A1AHX C3  C4  SING N N 8  
A1AHX C2  C1  SING N N 9  
A1AHX O6  S1  DOUB N N 10 
A1AHX O4  C18 SING N N 11 
A1AHX C5  C4  SING N N 12 
A1AHX C5  C10 DOUB Y N 13 
A1AHX C9  C10 SING Y N 14 
A1AHX C4  C11 DOUB N N 15 
A1AHX C1  S1  SING N N 16 
A1AHX C1  C18 SING N N 17 
A1AHX S1  O1  DOUB N N 18 
A1AHX S1  N1  SING N N 19 
A1AHX C18 C11 SING N N 20 
A1AHX C22 C20 SING N N 21 
A1AHX C11 C12 SING N N 22 
A1AHX N1  C19 SING N N 23 
A1AHX N1  C23 SING N N 24 
A1AHX C19 C20 SING N N 25 
A1AHX C20 C21 SING N N 26 
A1AHX C20 F1  SING N N 27 
A1AHX C12 C13 DOUB Y N 28 
A1AHX C12 C17 SING Y N 29 
A1AHX C13 C14 SING Y N 30 
A1AHX C17 C16 DOUB Y N 31 
A1AHX C23 C24 DOUB Y N 32 
A1AHX C23 C29 SING Y N 33 
A1AHX C24 C25 SING Y N 34 
A1AHX C29 C28 DOUB Y N 35 
A1AHX C14 C15 DOUB Y N 36 
A1AHX C16 C15 SING Y N 37 
A1AHX C25 C26 DOUB Y N 38 
A1AHX C15 O3  SING N N 39 
A1AHX C28 C26 SING Y N 40 
A1AHX C26 O5  SING N N 41 
A1AHX O5  C27 SING N N 42 
A1AHX C6  H6  SING N N 43 
A1AHX C7  H7  SING N N 44 
A1AHX C10 H10 SING N N 45 
A1AHX C13 H11 SING N N 46 
A1AHX C17 H15 SING N N 47 
A1AHX C21 H20 SING N N 48 
A1AHX C21 H18 SING N N 49 
A1AHX C21 H19 SING N N 50 
A1AHX C22 H23 SING N N 51 
A1AHX C22 H22 SING N N 52 
A1AHX C22 H21 SING N N 53 
A1AHX C24 H24 SING N N 54 
A1AHX C28 H29 SING N N 55 
A1AHX C1  H1  SING N N 56 
A1AHX C14 H12 SING N N 57 
A1AHX C16 H14 SING N N 58 
A1AHX C18 H3  SING N N 59 
A1AHX C19 H16 SING N N 60 
A1AHX C19 H17 SING N N 61 
A1AHX C2  H5  SING N N 62 
A1AHX C2  H4  SING N N 63 
A1AHX C25 H25 SING N N 64 
A1AHX C27 H28 SING N N 65 
A1AHX C27 H26 SING N N 66 
A1AHX C27 H27 SING N N 67 
A1AHX C29 H30 SING N N 68 
A1AHX C3  H2  SING N N 69 
A1AHX C9  H9  SING N N 70 
A1AHX O2  H8  SING N N 71 
A1AHX O3  H13 SING N N 72 
# 
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 
A1AHX SMILES           ACDLabs              12.01 "O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(C)(C)F)c1ccc(OC)cc1"                                                                                                                                
A1AHX InChI            InChI                1.06  "InChI=1S/C29H30FNO6S/c1-29(2,30)17-31(20-8-14-23(36-3)15-9-20)38(34,35)25-16-24-26(18-4-10-21(32)11-5-18)27(28(25)37-24)19-6-12-22(33)13-7-19/h4-15,24-25,28,32-33H,16-17H2,1-3H3/t24-,25+,28+/m0/s1" 
A1AHX InChIKey         InChI                1.06  MPFDWBAASSRQPT-BXTSTYNKSA-N                                                                                                                                                                            
A1AHX SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)N(CC(C)(C)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5"                                                                                                                
A1AHX SMILES           CACTVS               3.385 "COc1ccc(cc1)N(CC(C)(C)F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5"                                                                                                                     
A1AHX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(CN(c1ccc(cc1)OC)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O)F"                                                                                                                
A1AHX SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(CN(c1ccc(cc1)OC)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O)F"                                                                                                                              
# 
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 
A1AHX "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2R,4S)-N-(2-fluoro-2-methylpropyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide"                    
A1AHX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{R},4~{S})-~{N}-(2-fluoranyl-2-methyl-propyl)-5,6-bis(4-hydroxyphenyl)-~{N}-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AHX "Create component" 2024-03-11 RCSB 
A1AHX "Initial release"  2024-06-12 RCSB 
# 
