data_A1BHV
# 
_chem_comp.id                                    A1BHV 
_chem_comp.name                                  "(3S,3aS,4R,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H44 N2 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-20 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        616.765 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BHV 
_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        9EEG 
_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 
A1BHV C2  C1  C 0 1 N N N N N N 14.729 22.710 5.506  -2.673 -0.107 0.137  C2  A1BHV 1  
A1BHV C4  C2  C 0 1 N N S N N N 15.363 20.378 6.075  -0.242 -0.203 -0.009 C4  A1BHV 2  
A1BHV C5  C3  C 0 1 N N R N N N 15.742 19.297 5.023  0.849  0.789  -0.416 C5  A1BHV 3  
A1BHV C9  C4  C 0 1 N N N N N N 14.734 19.787 7.354  0.055  -1.570 -0.626 C9  A1BHV 4  
A1BHV C12 C5  C 0 1 N N N N N N 19.150 18.637 4.503  3.371  2.561  0.596  C12 A1BHV 5  
A1BHV C13 C6  C 0 1 N N N N N N 18.978 19.263 3.104  3.781  2.225  2.031  C13 A1BHV 6  
A1BHV C14 C7  C 0 1 N N N N N N 18.880 20.788 3.259  5.154  1.550  2.023  C14 A1BHV 7  
A1BHV O16 O1  O 0 1 N N N N N N 19.773 20.531 6.947  4.709  2.279  -1.896 O16 A1BHV 8  
A1BHV C18 C8  C 0 1 Y N N N N N 19.856 17.918 7.398  5.628  0.149  -0.819 C18 A1BHV 9  
A1BHV C21 C9  C 0 1 Y N N N N N 21.390 15.659 7.908  7.817  -1.212 0.186  C21 A1BHV 10 
A1BHV C22 C10 C 0 1 Y N N N N N 21.987 16.782 7.303  7.827  0.175  0.128  C22 A1BHV 11 
A1BHV C23 C11 C 0 1 Y N N N N N 21.214 17.916 7.048  6.733  0.852  -0.373 C23 A1BHV 12 
A1BHV C25 C12 C 0 1 Y N N N N N 14.313 20.878 8.309  -0.949 -2.576 -0.126 C25 A1BHV 13 
A1BHV C26 C13 C 0 1 Y N N N N N 12.988 21.337 8.347  -2.128 -2.778 -0.819 C26 A1BHV 14 
A1BHV C15 C14 C 0 1 N N N N N N 20.116 18.882 2.150  3.850  3.511  2.856  C15 A1BHV 15 
A1BHV C19 C15 C 0 1 Y N N N N N 19.260 16.804 8.008  5.615  -1.232 -0.763 C19 A1BHV 16 
A1BHV C20 C16 C 0 1 Y N N N N N 20.029 15.675 8.258  6.707  -1.914 -0.261 C20 A1BHV 17 
A1BHV C27 C17 C 0 1 Y N N N N N 12.612 22.358 9.225  -3.050 -3.701 -0.361 C27 A1BHV 18 
A1BHV C28 C18 C 0 1 Y N N N N N 13.557 22.939 10.075 -2.793 -4.422 0.790  C28 A1BHV 19 
A1BHV C29 C19 C 0 1 Y N N N N N 14.882 22.492 10.044 -1.614 -4.221 1.482  C29 A1BHV 20 
A1BHV C30 C20 C 0 1 Y N N N N N 15.256 21.475 9.163  -0.690 -3.301 1.022  C30 A1BHV 21 
A1BHV C31 C21 C 0 1 N N N N N N 23.430 14.403 7.794  9.999  -1.092 1.122  C31 A1BHV 22 
A1BHV C32 C22 C 0 1 N N R N N N 13.430 24.766 5.708  -5.044 -0.130 0.410  C32 A1BHV 23 
A1BHV C33 C23 C 0 1 N N N N N N 12.103 24.924 6.468  -5.558 -1.439 -0.214 C33 A1BHV 24 
A1BHV C34 C24 C 0 1 N N N N N N 11.594 26.376 6.470  -6.927 -1.784 0.377  C34 A1BHV 25 
A1BHV C35 C25 C 0 1 N N R N N N 11.714 26.902 5.037  -7.873 -0.581 0.280  C35 A1BHV 26 
A1BHV C36 C26 C 0 1 N N N N N N 11.153 25.863 3.988  -7.860 -0.054 -1.175 C36 A1BHV 27 
A1BHV C37 C27 C 0 1 N N S N N N 12.440 25.346 3.346  -6.672 0.928  -1.201 C37 A1BHV 28 
A1BHV C38 C28 C 0 1 N N S N N N 13.513 25.682 4.419  -6.157 0.898  0.289  C38 A1BHV 29 
A1BHV C39 C29 C 0 1 N N N N N N 13.096 25.657 2.009  -7.169 2.375  -1.344 C39 A1BHV 30 
A1BHV C41 C30 C 0 1 N N S N N N 14.812 25.427 3.663  -5.740 2.335  0.551  C41 A1BHV 31 
A1BHV C43 C31 C 0 1 N N N N N N 16.037 26.087 4.274  -5.966 2.688  2.023  C43 A1BHV 32 
A1BHV C6  C32 C 0 1 N N N N N N 16.872 18.431 5.576  2.185  0.354  0.189  C6  A1BHV 33 
A1BHV N3  N1  N 0 1 N N N N N N 14.503 21.387 5.466  -1.541 0.277  -0.487 N3  A1BHV 34 
A1BHV N7  N2  N 0 1 N N N N N N 18.188 19.122 5.529  3.224  1.322  -0.173 N7  A1BHV 35 
A1BHV O1  O2  O 0 1 N N N N N N 13.538 23.366 5.350  -3.867 0.329  -0.307 O1  A1BHV 36 
A1BHV O10 O3  O 0 1 N N N N N N 14.615 18.458 4.753  0.958  0.819  -1.840 O10 A1BHV 37 
A1BHV O17 O4  O 0 1 N N N N N N 17.826 19.443 8.124  3.542  0.105  -2.296 O17 A1BHV 38 
A1BHV O24 O5  O 0 1 N N N N N N 22.055 14.509 8.193  8.892  -1.880 0.680  O24 A1BHV 39 
A1BHV O40 O6  O 0 1 N N N N N N 14.480 25.978 2.356  -6.572 3.157  -0.303 O40 A1BHV 40 
A1BHV O42 O7  O 0 1 N N N N N N 13.157 27.028 4.769  -7.293 0.491  1.063  O42 A1BHV 41 
A1BHV O8  O8  O 0 1 N N N N N N 15.835 23.243 5.647  -2.615 -0.850 1.096  O8  A1BHV 42 
A1BHV S11 S1  S 0 1 N N N N N N 18.871 19.367 7.077  4.231  1.017  -1.451 S11 A1BHV 43 
A1BHV H1  H1  H 0 1 N N N N N N 16.300 20.869 6.377  -0.266 -0.291 1.078  H1  A1BHV 44 
A1BHV H2  H2  H 0 1 N N N N N N 16.083 19.797 4.104  0.591  1.784  -0.051 H2  A1BHV 45 
A1BHV H3  H3  H 0 1 N N N N N N 13.851 19.192 7.078  -0.009 -1.501 -1.712 H3  A1BHV 46 
A1BHV H4  H4  H 0 1 N N N N N N 15.472 19.140 7.851  1.059  -1.887 -0.341 H4  A1BHV 47 
A1BHV H5  H5  H 0 1 N N N N N N 19.027 17.548 4.407  2.422  3.097  0.606  H5  A1BHV 48 
A1BHV H6  H6  H 0 1 N N N N N N 20.167 18.862 4.855  4.136  3.185  0.135  H6  A1BHV 49 
A1BHV H7  H7  H 0 1 N N N N N N 18.032 18.898 2.678  3.047  1.550  2.470  H7  A1BHV 50 
A1BHV H8  H8  H 0 1 N N N N N N 18.058 21.035 3.947  5.868  2.184  1.498  H8  A1BHV 51 
A1BHV H9  H9  H 0 1 N N N N N N 19.826 21.177 3.664  5.490  1.397  3.049  H9  A1BHV 52 
A1BHV H10 H10 H 0 1 N N N N N N 18.686 21.245 2.277  5.083  0.587  1.517  H10 A1BHV 53 
A1BHV H11 H11 H 0 1 N N N N N N 23.034 16.766 7.039  8.690  0.724  0.476  H11 A1BHV 54 
A1BHV H12 H12 H 0 1 N N N N N N 21.658 18.785 6.585  6.740  1.931  -0.419 H12 A1BHV 55 
A1BHV H13 H13 H 0 1 N N N N N N 12.251 20.897 7.691  -2.329 -2.215 -1.718 H13 A1BHV 56 
A1BHV H14 H14 H 0 1 N N N N N N 20.165 17.787 2.056  4.584  4.186  2.417  H14 A1BHV 57 
A1BHV H15 H15 H 0 1 N N N N N N 19.930 19.327 1.161  2.872  3.992  2.861  H15 A1BHV 58 
A1BHV H16 H16 H 0 1 N N N N N N 21.070 19.259 2.548  4.143  3.272  3.878  H16 A1BHV 59 
A1BHV H17 H17 H 0 1 N N N N N N 18.215 16.824 8.280  4.751  -1.778 -1.111 H17 A1BHV 60 
A1BHV H18 H18 H 0 1 N N N N N N 19.581 14.809 8.722  6.697  -2.993 -0.218 H18 A1BHV 61 
A1BHV H19 H19 H 0 1 N N N N N N 11.587 22.699 9.246  -3.972 -3.858 -0.902 H19 A1BHV 62 
A1BHV H20 H20 H 0 1 N N N N N N 13.266 23.729 10.752 -3.513 -5.143 1.148  H20 A1BHV 63 
A1BHV H21 H21 H 0 1 N N N N N N 15.616 22.934 10.702 -1.413 -4.784 2.382  H21 A1BHV 64 
A1BHV H22 H22 H 0 1 N N N N N N 16.283 21.143 9.138  0.233  -3.147 1.561  H22 A1BHV 65 
A1BHV H23 H23 H 0 1 N N N N N N 23.825 13.421 8.094  10.379 -0.501 0.289  H23 A1BHV 66 
A1BHV H24 H24 H 0 1 N N N N N N 23.504 14.510 6.702  9.675  -0.427 1.922  H24 A1BHV 67 
A1BHV H25 H25 H 0 1 N N N N N N 24.015 15.197 8.281  10.787 -1.748 1.492  H25 A1BHV 68 
A1BHV H26 H26 H 0 1 N N N N N N 14.256 25.045 6.379  -4.799 -0.290 1.460  H26 A1BHV 69 
A1BHV H27 H27 H 0 1 N N N N N N 11.345 24.285 5.991  -5.649 -1.316 -1.293 H27 A1BHV 70 
A1BHV H28 H28 H 0 1 N N N N N N 12.252 24.601 7.509  -4.856 -2.244 0.002  H28 A1BHV 71 
A1BHV H29 H29 H 0 1 N N N N N N 12.206 26.989 7.148  -7.354 -2.623 -0.171 H29 A1BHV 72 
A1BHV H30 H30 H 0 1 N N N N N N 10.544 26.406 6.796  -6.807 -2.062 1.424  H30 A1BHV 73 
A1BHV H31 H31 H 0 1 N N N N N N 11.195 27.866 4.930  -8.881 -0.830 0.613  H31 A1BHV 74 
A1BHV H32 H32 H 0 1 N N N N N N 10.504 26.352 3.247  -7.696 -0.872 -1.877 H32 A1BHV 75 
A1BHV H33 H33 H 0 1 N N N N N N 10.598 25.053 4.483  -8.792 0.464  -1.403 H33 A1BHV 76 
A1BHV H34 H34 H 0 1 N N N N N N 12.351 24.250 3.373  -5.910 0.655  -1.931 H34 A1BHV 77 
A1BHV H35 H35 H 0 1 N N N N N N 12.606 26.514 1.524  -6.867 2.764  -2.317 H35 A1BHV 78 
A1BHV H36 H36 H 0 1 N N N N N N 13.053 24.784 1.341  -8.255 2.411  -1.255 H36 A1BHV 79 
A1BHV H37 H37 H 0 1 N N N N N N 14.982 24.343 3.587  -4.690 2.474  0.291  H37 A1BHV 80 
A1BHV H38 H38 H 0 1 N N N N N N 16.245 25.637 5.256  -5.373 2.023  2.651  H38 A1BHV 81 
A1BHV H39 H39 H 0 1 N N N N N N 16.903 25.938 3.612  -5.664 3.720  2.200  H39 A1BHV 82 
A1BHV H40 H40 H 0 1 N N N N N N 15.850 27.164 4.396  -7.022 2.572  2.266  H40 A1BHV 83 
A1BHV H41 H41 H 0 1 N N N N N N 16.643 18.176 6.621  2.095  0.308  1.275  H41 A1BHV 84 
A1BHV H42 H42 H 0 1 N N N N N N 16.935 17.509 4.980  2.455  -0.629 -0.195 H42 A1BHV 85 
A1BHV H43 H43 H 0 1 N N N N N N 13.686 21.070 4.984  -1.587 0.870  -1.253 H43 A1BHV 86 
A1BHV H44 H44 H 0 1 N N N N N N 13.903 18.984 4.408  1.186  -0.034 -2.235 H44 A1BHV 87 
# 
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 
A1BHV C39 O40 SING N N 1  
A1BHV C39 C37 SING N N 2  
A1BHV C15 C13 SING N N 3  
A1BHV O40 C41 SING N N 4  
A1BHV C13 C14 SING N N 5  
A1BHV C13 C12 SING N N 6  
A1BHV C37 C36 SING N N 7  
A1BHV C37 C38 SING N N 8  
A1BHV C41 C43 SING N N 9  
A1BHV C41 C38 SING N N 10 
A1BHV C36 C35 SING N N 11 
A1BHV C38 O42 SING N N 12 
A1BHV C38 C32 SING N N 13 
A1BHV C12 N7  SING N N 14 
A1BHV O10 C5  SING N N 15 
A1BHV O42 C35 SING N N 16 
A1BHV C5  C6  SING N N 17 
A1BHV C5  C4  SING N N 18 
A1BHV C35 C34 SING N N 19 
A1BHV O1  C2  SING N N 20 
A1BHV O1  C32 SING N N 21 
A1BHV N3  C2  SING N N 22 
A1BHV N3  C4  SING N N 23 
A1BHV C2  O8  DOUB N N 24 
A1BHV N7  C6  SING N N 25 
A1BHV N7  S11 SING N N 26 
A1BHV C32 C33 SING N N 27 
A1BHV C4  C9  SING N N 28 
A1BHV C33 C34 SING N N 29 
A1BHV O16 S11 DOUB N N 30 
A1BHV C23 C22 DOUB Y N 31 
A1BHV C23 C18 SING Y N 32 
A1BHV S11 C18 SING N N 33 
A1BHV S11 O17 DOUB N N 34 
A1BHV C22 C21 SING Y N 35 
A1BHV C9  C25 SING N N 36 
A1BHV C18 C19 DOUB Y N 37 
A1BHV C31 O24 SING N N 38 
A1BHV C21 O24 SING N N 39 
A1BHV C21 C20 DOUB Y N 40 
A1BHV C19 C20 SING Y N 41 
A1BHV C25 C26 DOUB Y N 42 
A1BHV C25 C30 SING Y N 43 
A1BHV C26 C27 SING Y N 44 
A1BHV C30 C29 DOUB Y N 45 
A1BHV C27 C28 DOUB Y N 46 
A1BHV C29 C28 SING Y N 47 
A1BHV C4  H1  SING N N 48 
A1BHV C5  H2  SING N N 49 
A1BHV C9  H3  SING N N 50 
A1BHV C9  H4  SING N N 51 
A1BHV C12 H5  SING N N 52 
A1BHV C12 H6  SING N N 53 
A1BHV C13 H7  SING N N 54 
A1BHV C14 H8  SING N N 55 
A1BHV C14 H9  SING N N 56 
A1BHV C14 H10 SING N N 57 
A1BHV C22 H11 SING N N 58 
A1BHV C23 H12 SING N N 59 
A1BHV C26 H13 SING N N 60 
A1BHV C15 H14 SING N N 61 
A1BHV C15 H15 SING N N 62 
A1BHV C15 H16 SING N N 63 
A1BHV C19 H17 SING N N 64 
A1BHV C20 H18 SING N N 65 
A1BHV C27 H19 SING N N 66 
A1BHV C28 H20 SING N N 67 
A1BHV C29 H21 SING N N 68 
A1BHV C30 H22 SING N N 69 
A1BHV C31 H23 SING N N 70 
A1BHV C31 H24 SING N N 71 
A1BHV C31 H25 SING N N 72 
A1BHV C32 H26 SING N N 73 
A1BHV C33 H27 SING N N 74 
A1BHV C33 H28 SING N N 75 
A1BHV C34 H29 SING N N 76 
A1BHV C34 H30 SING N N 77 
A1BHV C35 H31 SING N N 78 
A1BHV C36 H32 SING N N 79 
A1BHV C36 H33 SING N N 80 
A1BHV C37 H34 SING N N 81 
A1BHV C39 H35 SING N N 82 
A1BHV C39 H36 SING N N 83 
A1BHV C41 H37 SING N N 84 
A1BHV C43 H38 SING N N 85 
A1BHV C43 H39 SING N N 86 
A1BHV C43 H40 SING N N 87 
A1BHV C6  H41 SING N N 88 
A1BHV C6  H42 SING N N 89 
A1BHV N3  H43 SING N N 90 
A1BHV O10 H44 SING N N 91 
# 
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 
A1BHV SMILES           ACDLabs              14.52   "COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1CCC2CC3COC(C)C13O2"                                                                                                                                                                                   
A1BHV InChI            InChI                1.06    "InChI=1S/C32H44N2O8S/c1-21(2)18-34(43(37,38)27-13-10-25(39-4)11-14-27)19-29(35)28(16-23-8-6-5-7-9-23)33-31(36)41-30-15-12-26-17-24-20-40-22(3)32(24,30)42-26/h5-11,13-14,21-22,24,26,28-30,35H,12,15-20H2,1-4H3,(H,33,36)/t22-,24-,26+,28-,29+,30+,32+/m0/s1" 
A1BHV InChIKey         InChI                1.06    SQDWXBFUFOFEOW-WWCZDGDGSA-N                                                                                                                                                                                                                                    
A1BHV SMILES_CANONICAL CACTVS               3.385   "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3CC[C@@H]4C[C@H]5CO[C@@H](C)[C@]35O4"                                                                                                                                                  
A1BHV SMILES           CACTVS               3.385   "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CC[CH]4C[CH]5CO[CH](C)[C]35O4"                                                                                                                                                             
A1BHV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1[C@@]23[C@@H](CC[C@@H](O2)C[C@H]3CO1)OC(=O)N[C@@H](Cc4ccccc4)[C@@H](CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O"                                                                                                                                                 
A1BHV SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1C23C(CCC(O2)CC3CO1)OC(=O)NC(Cc4ccccc4)C(CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O"                                                                                                                                                                                 
# 
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 
A1BHV "SYSTEMATIC NAME" ACDLabs              14.52   "(3S,3aS,4R,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate"                         
A1BHV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{S},2~{S},5~{S},7~{R},10~{R})-2-methyl-3,11-dioxatricyclo[5.3.1.0^{1,5}]undecan-10-yl] ~{N}-[(2~{S},3~{R})-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BHV "Create component" 2024-11-20 RCSB 
A1BHV "Initial release"  2025-02-05 RCSB 
# 
