data_A1BZF
# 
_chem_comp.id                                    A1BZF 
_chem_comp.name                                  
;N-{3-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenyl}-N'-[(3R)-oxolan-3-yl]sulfuric diamide
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H37 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                     2025-03-06 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        535.697 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BZF 
_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        9NNU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BZF C10 C1  C 0 1 N N R N N N -42.777 11.830 -1.934  -5.180 0.803  -0.181 C10 A1BZF 1  
A1BZF C01 C2  C 0 1 N N N N N N -47.112 10.069 -6.276  1.358  -4.454 -1.427 C01 A1BZF 2  
A1BZF C02 C3  C 0 1 N N N N N N -46.003 10.688 -7.133  1.632  -4.141 0.046  C02 A1BZF 3  
A1BZF C03 C4  C 0 1 N N N N N N -45.767 12.192 -7.373  1.559  -2.652 0.265  C03 A1BZF 4  
A1BZF C04 C5  C 0 1 Y N N N N N -44.825 12.876 -6.355  0.263  -2.012 0.538  C04 A1BZF 5  
A1BZF C05 C6  C 0 1 Y N N N N N -43.425 12.821 -6.127  -0.738 -2.010 -0.438 C05 A1BZF 6  
A1BZF C06 C7  C 0 1 Y N N N N N -42.782 13.590 -5.090  -1.956 -1.404 -0.172 C06 A1BZF 7  
A1BZF C11 C8  C 0 1 N N N N N N -42.866 11.058 -0.590  -4.813 1.808  0.933  C11 A1BZF 8  
A1BZF C12 C9  C 0 1 N N N N N N -44.335 10.966 -0.274  -6.111 2.615  1.154  C12 A1BZF 9  
A1BZF C14 C10 C 0 1 N N N N N N -44.101 11.395 -2.580  -6.657 1.121  -0.502 C14 A1BZF 10 
A1BZF C17 C11 C 0 1 Y N N N N N -43.621 14.417 -4.282  -2.178 -0.801 1.061  C17 A1BZF 11 
A1BZF C18 C12 C 0 1 Y N N N N N -45.031 14.495 -4.489  -1.189 -0.802 2.027  C18 A1BZF 12 
A1BZF C19 C13 C 0 1 Y N N N N N -45.609 13.733 -5.510  0.026  -1.407 1.777  C19 A1BZF 13 
A1BZF C20 C14 C 0 1 N N N N N N -46.360 12.875 -8.426  2.687  -1.902 0.211  C20 A1BZF 14 
A1BZF C21 C15 C 0 1 Y N N N N N -47.337 12.205 -9.454  4.006  -2.559 0.075  C21 A1BZF 15 
A1BZF C22 C16 C 0 1 Y N N N N N -46.809 12.454 -10.771 4.479  -3.397 1.087  C22 A1BZF 16 
A1BZF C23 C17 C 0 1 Y N N N N N -47.435 12.009 -11.952 5.707  -4.010 0.952  C23 A1BZF 17 
A1BZF C24 C18 C 0 1 Y N N N N N -48.657 11.277 -11.867 6.470  -3.797 -0.183 C24 A1BZF 18 
A1BZF C25 C19 C 0 1 Y N N N N N -49.209 11.018 -10.602 6.007  -2.969 -1.189 C25 A1BZF 19 
A1BZF C26 C20 C 0 1 Y N N N N N -48.556 11.485 -9.401  4.780  -2.349 -1.067 C26 A1BZF 20 
A1BZF C27 C21 C 0 1 Y N N N N N -46.120 14.395 -8.644  2.600  -0.427 0.287  C27 A1BZF 21 
A1BZF C28 C22 C 0 1 Y N N N N N -44.775 14.877 -8.823  3.153  0.251  1.374  C28 A1BZF 22 
A1BZF C29 C23 C 0 1 Y N N N N N -44.449 16.254 -9.028  3.070  1.625  1.441  C29 A1BZF 23 
A1BZF C30 C24 C 0 1 Y N N N N N -45.477 17.238 -9.078  2.437  2.335  0.429  C30 A1BZF 24 
A1BZF C32 C25 C 0 1 N N N N N N -43.866 19.180 -9.312  1.693  4.356  -0.577 C32 A1BZF 25 
A1BZF C33 C26 C 0 1 N N N N N N -43.789 20.570 -10.141 1.702  5.865  -0.325 C33 A1BZF 26 
A1BZF C35 C27 C 0 1 N N N N N N -45.495 22.355 -10.587 3.661  6.225  -1.702 C35 A1BZF 27 
A1BZF C36 C28 C 0 1 N N N N N N -43.697 22.703 -8.910  3.160  7.748  0.112  C36 A1BZF 28 
A1BZF C37 C29 C 0 1 Y N N N N N -46.815 16.770 -8.915  1.885  1.663  -0.655 C37 A1BZF 29 
A1BZF C38 C30 C 0 1 Y N N N N N -47.124 15.389 -8.703  1.969  0.290  -0.732 C38 A1BZF 30 
A1BZF N07 N1  N 0 1 N N N N N N -41.291 13.477 -4.894  -2.960 -1.399 -1.143 N07 A1BZF 31 
A1BZF N09 N2  N 0 1 N N N N N N -41.550 11.614 -2.790  -5.042 -0.573 0.303  N09 A1BZF 32 
A1BZF N34 N3  N 0 1 N N N N N N -44.618 21.689 -9.543  3.086  6.358  -0.357 N34 A1BZF 33 
A1BZF O13 O1  O 0 1 N N N N N N -45.011 11.019 -1.529  -7.169 1.744  0.696  O13 A1BZF 34 
A1BZF O15 O2  O 0 1 N N N N N N -39.261 12.425 -3.655  -5.294 -1.640 -1.908 O15 A1BZF 35 
A1BZF O16 O3  O 0 1 N N N N N N -40.566 13.985 -2.484  -4.460 -2.958 0.045  O16 A1BZF 36 
A1BZF O31 O4  O 0 1 N N N N N N -45.204 18.618 -9.288  2.357  3.689  0.498  O31 A1BZF 37 
A1BZF S08 S1  S 0 1 N N N N N N -40.569 12.918 -3.415  -4.520 -1.763 -0.723 S08 A1BZF 38 
A1BZF H1  H1  H 0 1 N N N N N N -42.850 12.904 -1.707  -4.555 0.962  -1.060 H1  A1BZF 39 
A1BZF H2  H2  H 0 1 N N N N N N -47.023 8.973  -6.296  1.528  -5.515 -1.611 H2  A1BZF 40 
A1BZF H3  H3  H 0 1 N N N N N N -47.016 10.425 -5.240  0.324  -4.205 -1.664 H3  A1BZF 41 
A1BZF H4  H4  H 0 1 N N N N N N -48.093 10.365 -6.676  2.026  -3.864 -2.054 H4  A1BZF 42 
A1BZF H5  H5  H 0 1 N N N N N N -46.140 10.256 -8.135  0.887  -4.637 0.667  H5  A1BZF 43 
A1BZF H6  H6  H 0 1 N N N N N N -45.063 10.316 -6.698  2.626  -4.499 0.314  H6  A1BZF 44 
A1BZF H7  H7  H 0 1 N N N N N N -42.820 12.181 -6.752  -0.563 -2.478 -1.395 H7  A1BZF 45 
A1BZF H8  H8  H 0 1 N N N N N N -42.432 10.053 -0.695  -4.531 1.281  1.845  H8  A1BZF 46 
A1BZF H9  H9  H 0 1 N N N N N N -42.336 11.605 0.203   -4.006 2.464  0.605  H9  A1BZF 47 
A1BZF H10 H10 H 0 1 N N N N N N -44.643 11.809 0.362   -6.240 2.845  2.211  H10 A1BZF 48 
A1BZF H11 H11 H 0 1 N N N N N N -44.557 10.019 0.240   -6.092 3.533  0.566  H11 A1BZF 49 
A1BZF H12 H12 H 0 1 N N N N N N -44.525 12.229 -3.159  -6.722 1.809  -1.345 H12 A1BZF 50 
A1BZF H13 H13 H 0 1 N N N N N N -43.926 10.537 -3.246  -7.205 0.204  -0.716 H13 A1BZF 51 
A1BZF H14 H14 H 0 1 N N N N N N -43.175 15.001 -3.491  -3.128 -0.330 1.265  H14 A1BZF 52 
A1BZF H15 H15 H 0 1 N N N N N N -45.642 15.132 -3.867  -1.369 -0.332 2.982  H15 A1BZF 53 
A1BZF H16 H16 H 0 1 N N N N N N -46.676 13.791 -5.667  0.794  -1.409 2.536  H16 A1BZF 54 
A1BZF H17 H17 H 0 1 N N N N N N -45.887 13.010 -10.857 3.885  -3.563 1.973  H17 A1BZF 55 
A1BZF H18 H18 H 0 1 N N N N N N -46.993 12.220 -12.915 6.074  -4.659 1.734  H18 A1BZF 56 
A1BZF H19 H19 H 0 1 N N N N N N -49.150 10.927 -12.762 7.431  -4.280 -0.283 H19 A1BZF 57 
A1BZF H20 H20 H 0 1 N N N N N N -50.132 10.463 -10.526 6.607  -2.806 -2.072 H20 A1BZF 58 
A1BZF H21 H21 H 0 1 N N N N N N -49.007 11.281 -8.441  4.418  -1.706 -1.855 H21 A1BZF 59 
A1BZF H22 H22 H 0 1 N N N N N N -43.968 14.159 -8.801  3.645  -0.300 2.162  H22 A1BZF 60 
A1BZF H23 H23 H 0 1 N N N N N N -43.417 16.550 -9.146  3.497  2.151  2.282  H23 A1BZF 61 
A1BZF H24 H24 H 0 1 N N N N N N -43.187 18.452 -9.780  0.663  4.005  -0.641 H24 A1BZF 62 
A1BZF H25 H25 H 0 1 N N N N N N -43.545 19.369 -8.277  2.209  4.141  -1.513 H25 A1BZF 63 
A1BZF H26 H26 H 0 1 N N N N N N -44.147 20.383 -11.164 1.120  6.366  -1.098 H26 A1BZF 64 
A1BZF H27 H27 H 0 1 N N N N N N -42.739 20.896 -10.173 1.265  6.073  0.652  H27 A1BZF 65 
A1BZF H28 H28 H 0 1 N N N N N N -46.080 23.159 -10.117 3.067  6.804  -2.410 H28 A1BZF 66 
A1BZF H29 H29 H 0 1 N N N N N N -44.862 22.778 -11.381 4.685  6.598  -1.698 H29 A1BZF 67 
A1BZF H30 H30 H 0 1 N N N N N N -46.179 21.610 -11.021 3.657  5.176  -1.997 H30 A1BZF 68 
A1BZF H31 H31 H 0 1 N N N N N N -43.068 22.207 -8.156  2.793  7.806  1.136  H31 A1BZF 69 
A1BZF H32 H32 H 0 1 N N N N N N -43.057 23.151 -9.685  4.195  8.089  0.078  H32 A1BZF 70 
A1BZF H33 H33 H 0 1 N N N N N N -44.295 23.491 -8.428  2.548  8.382  -0.530 H33 A1BZF 71 
A1BZF H34 H34 H 0 1 N N N N N N -47.624 17.484 -8.953  1.393  2.218  -1.440 H34 A1BZF 72 
A1BZF H35 H35 H 0 1 N N N N N N -48.157 15.097 -8.584  1.540  -0.232 -1.574 H35 A1BZF 73 
A1BZF H36 H36 H 0 1 N N N N N N -40.965 12.859 -5.610  -2.743 -1.182 -2.063 H36 A1BZF 74 
A1BZF H37 H37 H 0 1 N N N N N N -41.861 11.099 -3.589  -5.256 -0.787 1.224  H37 A1BZF 75 
# 
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 
A1BZF C23 C24 DOUB Y N 1  
A1BZF C23 C22 SING Y N 2  
A1BZF C24 C25 SING Y N 3  
A1BZF C22 C21 DOUB Y N 4  
A1BZF C25 C26 DOUB Y N 5  
A1BZF C35 N34 SING N N 6  
A1BZF C33 N34 SING N N 7  
A1BZF C33 C32 SING N N 8  
A1BZF N34 C36 SING N N 9  
A1BZF C21 C26 SING Y N 10 
A1BZF C21 C20 SING N N 11 
A1BZF C32 O31 SING N N 12 
A1BZF O31 C30 SING N N 13 
A1BZF C30 C29 DOUB Y N 14 
A1BZF C30 C37 SING Y N 15 
A1BZF C29 C28 SING Y N 16 
A1BZF C37 C38 DOUB Y N 17 
A1BZF C28 C27 DOUB Y N 18 
A1BZF C38 C27 SING Y N 19 
A1BZF C27 C20 SING N N 20 
A1BZF C20 C03 DOUB N Z 21 
A1BZF C03 C02 SING N N 22 
A1BZF C03 C04 SING N N 23 
A1BZF C02 C01 SING N N 24 
A1BZF C04 C05 DOUB Y N 25 
A1BZF C04 C19 SING Y N 26 
A1BZF C05 C06 SING Y N 27 
A1BZF C19 C18 DOUB Y N 28 
A1BZF C06 N07 SING N N 29 
A1BZF C06 C17 DOUB Y N 30 
A1BZF N07 S08 SING N N 31 
A1BZF C18 C17 SING Y N 32 
A1BZF O15 S08 DOUB N N 33 
A1BZF S08 N09 SING N N 34 
A1BZF S08 O16 DOUB N N 35 
A1BZF N09 C10 SING N N 36 
A1BZF C14 C10 SING N N 37 
A1BZF C14 O13 SING N N 38 
A1BZF C10 C11 SING N N 39 
A1BZF O13 C12 SING N N 40 
A1BZF C11 C12 SING N N 41 
A1BZF C10 H1  SING N N 42 
A1BZF C01 H2  SING N N 43 
A1BZF C01 H3  SING N N 44 
A1BZF C01 H4  SING N N 45 
A1BZF C02 H5  SING N N 46 
A1BZF C02 H6  SING N N 47 
A1BZF C05 H7  SING N N 48 
A1BZF C11 H8  SING N N 49 
A1BZF C11 H9  SING N N 50 
A1BZF C12 H10 SING N N 51 
A1BZF C12 H11 SING N N 52 
A1BZF C14 H12 SING N N 53 
A1BZF C14 H13 SING N N 54 
A1BZF C17 H14 SING N N 55 
A1BZF C18 H15 SING N N 56 
A1BZF C19 H16 SING N N 57 
A1BZF C22 H17 SING N N 58 
A1BZF C23 H18 SING N N 59 
A1BZF C24 H19 SING N N 60 
A1BZF C25 H20 SING N N 61 
A1BZF C26 H21 SING N N 62 
A1BZF C28 H22 SING N N 63 
A1BZF C29 H23 SING N N 64 
A1BZF C32 H24 SING N N 65 
A1BZF C32 H25 SING N N 66 
A1BZF C33 H26 SING N N 67 
A1BZF C33 H27 SING N N 68 
A1BZF C35 H28 SING N N 69 
A1BZF C35 H29 SING N N 70 
A1BZF C35 H30 SING N N 71 
A1BZF C36 H31 SING N N 72 
A1BZF C36 H32 SING N N 73 
A1BZF C36 H33 SING N N 74 
A1BZF C37 H34 SING N N 75 
A1BZF C38 H35 SING N N 76 
A1BZF N07 H36 SING N N 77 
A1BZF N09 H37 SING N N 78 
# 
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 
A1BZF SMILES           ACDLabs              14.52   "O=S(=O)(NC1CCOC1)Nc1cc(ccc1)C(/CC)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1"                                                                                                                                   
A1BZF InChI            InChI                1.06    "InChI=1S/C30H37N3O4S/c1-4-29(25-11-8-12-26(21-25)31-38(34,35)32-27-17-19-36-22-27)30(23-9-6-5-7-10-23)24-13-15-28(16-14-24)37-20-18-33(2)3/h5-16,21,27,31-32H,4,17-20,22H2,1-3H3/b30-29-/t27-/m1/s1" 
A1BZF InChIKey         InChI                1.06    TVWCPOPAZKQRCN-HDHBGBBSSA-N                                                                                                                                                                           
A1BZF SMILES_CANONICAL CACTVS               3.385   "CC\C(c1cccc(N[S](=O)(=O)N[C@@H]2CCOC2)c1)=C(/c3ccccc3)c4ccc(OCCN(C)C)cc4"                                                                                                                            
A1BZF SMILES           CACTVS               3.385   "CCC(c1cccc(N[S](=O)(=O)N[CH]2CCOC2)c1)=C(c3ccccc3)c4ccc(OCCN(C)C)cc4"                                                                                                                                
A1BZF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3cccc(c3)NS(=O)(=O)N[C@@H]4CCOC4"                                                                                                                            
A1BZF SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=C(c1ccccc1)c2ccc(cc2)OCCN(C)C)c3cccc(c3)NS(=O)(=O)NC4CCOC4"                                                                                                                                     
# 
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 
A1BZF "SYSTEMATIC NAME" ACDLabs              14.52   
;N-{3-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenyl}-N'-[(3R)-oxolan-3-yl]sulfuric diamide
;
A1BZF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-~{N}-[[3-[(~{Z})-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenyl-but-1-en-2-yl]phenyl]sulfamoyl]oxolan-3-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BZF "Create component" 2025-03-06 RCSB 
A1BZF "Initial release"  2025-07-30 RCSB 
# 
