data_A1H9B
# 
_chem_comp.id                                    A1H9B 
_chem_comp.name                                  "(R)-2-(2-((4-methoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H26 N2 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2~{R})-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-24 
_chem_comp.pdbx_modified_date                    2024-10-25 
_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                        582.623 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9B 
_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        9F2Q 
_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 
A1H9B C1   C1  C 0 1 N N N N N N 43.347 -18.957 -9.526  3.621  1.071  0.533  C1   A1H9B 1  
A1H9B C7   C2  C 0 1 Y N N N N N 44.084 -21.325 -9.365  5.894  0.437  -0.278 C7   A1H9B 2  
A1H9B C8   C3  C 0 1 Y N N N N N 44.052 -21.593 -7.934  6.138  -0.804 0.499  C8   A1H9B 3  
A1H9B C2   C4  C 0 1 Y N N N N N 43.807 -20.232 -10.106 4.805  1.319  -0.315 C2   A1H9B 4  
A1H9B C19  C5  C 0 1 Y N N N N N 39.303 -17.998 -5.360  -2.067 -0.355 -1.604 C19  A1H9B 5  
A1H9B C5   C6  C 0 1 Y N N N N N 44.617 -22.531 -11.408 7.026  1.798  -1.928 C5   A1H9B 6  
A1H9B C6   C7  C 0 1 Y N N N N N 44.494 -22.495 -10.026 7.008  0.684  -1.095 C6   A1H9B 7  
A1H9B C9   C8  C 0 1 Y N N N N N 44.432 -22.896 -7.686  7.405  -1.306 0.156  C9   A1H9B 8  
A1H9B C18  C9  C 0 1 Y N N N N N 39.978 -19.070 -5.963  -1.848 -0.953 -0.383 C18  A1H9B 9  
A1H9B C3   C10 C 0 1 Y N N N N N 43.931 -20.262 -11.512 4.844  2.434  -1.159 C3   A1H9B 10 
A1H9B C11  C11 C 0 1 Y N N N N N 44.494 -23.417 -6.416  7.872  -2.471 0.752  C11  A1H9B 11 
A1H9B C10  C12 C 0 1 N N N N N N 44.742 -23.542 -9.000  7.993  -0.398 -0.858 C10  A1H9B 12 
A1H9B C12  C13 C 0 1 Y N N N N N 44.157 -22.601 -5.334  7.088  -3.134 1.682  C12  A1H9B 13 
A1H9B C15  C14 C 0 1 N N R N N N 41.334 -17.505 -9.189  1.210  0.907  0.844  C15  A1H9B 14 
A1H9B C20  C15 C 0 1 Y N N N N N 39.297 -16.768 -6.039  -1.215 0.655  -2.034 C20  A1H9B 15 
A1H9B C13  C16 C 0 1 Y N N N N N 43.775 -21.278 -5.552  5.842  -2.642 2.019  C13  A1H9B 16 
A1H9B C14  C17 C 0 1 Y N N N N N 43.722 -20.773 -6.847  5.364  -1.480 1.433  C14  A1H9B 17 
A1H9B C16  C18 C 0 1 Y N N N N N 40.633 -17.690 -7.861  0.059  0.464  -0.022 C16  A1H9B 18 
A1H9B C17  C19 C 0 1 Y N N N N N 40.638 -18.897 -7.180  -0.786 -0.539 0.408  C17  A1H9B 19 
A1H9B C21  C20 C 0 1 Y N N N N N 39.946 -16.617 -7.258  -0.158 1.063  -1.248 C21  A1H9B 20 
A1H9B C22  C21 C 0 1 N N N N N N 38.609 -18.220 -4.027  -3.205 -0.742 -2.511 C22  A1H9B 21 
A1H9B C23  C22 C 0 1 N N N N N N 38.335 -19.679 -3.750  -3.737 -2.129 -2.155 C23  A1H9B 22 
A1H9B C24  C23 C 0 1 Y N N N N N 39.835 -23.006 -3.698  -6.089 -0.753 0.222  C24  A1H9B 23 
A1H9B C25  C24 C 0 1 Y N N N N N 38.569 -23.526 -3.802  -6.834 -0.153 -0.777 C25  A1H9B 24 
A1H9B C26  C25 C 0 1 Y N N N N N 38.392 -24.734 -4.466  -7.355 1.113  -0.586 C26  A1H9B 25 
A1H9B C27  C26 C 0 1 Y N N N N N 39.469 -25.420 -5.008  -7.130 1.781  0.609  C27  A1H9B 26 
A1H9B C28  C27 C 0 1 Y N N N N N 40.747 -24.881 -4.901  -6.383 1.176  1.610  C28  A1H9B 27 
A1H9B C29  C28 C 0 1 Y N N N N N 40.929 -23.679 -4.238  -5.869 -0.091 1.416  C29  A1H9B 28 
A1H9B C30  C29 C 0 1 N N N N N N 37.967 -27.163 -5.696  -8.396 3.588  -0.275 C30  A1H9B 29 
A1H9B C31  C30 C 0 1 N N N N N N 40.055 -20.404 -5.314  -2.724 -2.064 0.140  C31  A1H9B 30 
A1H9B C32  C31 C 0 1 N N N N N N 40.246 -17.181 -10.244 0.833  2.171  1.573  C32  A1H9B 31 
A1H9B C4   C32 C 0 1 Y N N N N N 44.338 -21.417 -12.161 5.947  2.668  -1.951 C4   A1H9B 32 
A1H9B N1   N1  N 0 1 N N N N N N 42.030 -18.696 -9.661  2.384  1.159  0.005  N1   A1H9B 33 
A1H9B N2   N2  N 0 1 N N N N N N 39.576 -20.399 -3.929  -3.924 -2.182 -0.696 N2   A1H9B 34 
A1H9B O1   O1  O 0 1 N N N N N N 44.160 -18.245 -8.968  3.763  0.782  1.705  O1   A1H9B 35 
A1H9B O2   O2  O 0 1 N N N N N N 45.115 -24.691 -9.224  9.078  -0.516 -1.390 O2   A1H9B 36 
A1H9B O3   O3  O 0 1 N N N N N N 39.343 -21.421 -1.742  -5.223 -2.919 1.268  O3   A1H9B 37 
A1H9B O4   O4  O 0 1 N N N N N N 39.281 -26.610 -5.654  -7.637 3.028  0.797  O4   A1H9B 38 
A1H9B O5   O5  O 0 1 N N N N N N 41.474 -21.301 -2.781  -6.235 -2.985 -1.017 O5   A1H9B 39 
A1H9B O6   O6  O 0 1 N N N N N N 40.143 -16.024 -10.595 -0.221 2.178  2.405  O6   A1H9B 40 
A1H9B O7   O7  O 0 1 N N N N N N 39.533 -18.160 -10.686 1.478  3.179  1.408  O7   A1H9B 41 
A1H9B S1   S1  S 0 1 N N N N N N 40.082 -21.498 -2.889  -5.426 -2.367 -0.025 S1   A1H9B 42 
A1H9B HC5  H1  H 0 1 N N N N N N 44.934 -23.441 -11.895 7.884  1.987  -2.556 HC5  A1H9B 43 
A1H9B HC3  H2  H 0 1 N N N N N N 43.706 -19.376 -12.088 4.006  3.115  -1.189 HC3  A1H9B 44 
A1H9B HC11 H3  H 0 0 N N N N N N 44.798 -24.441 -6.257  8.846  -2.859 0.490  HC11 A1H9B 45 
A1H9B HC12 H4  H 0 0 N N N N N N 44.192 -22.995 -4.329  7.452  -4.040 2.144  HC12 A1H9B 46 
A1H9B HC15 H5  H 0 0 N N N N N N 42.032 -16.657 -9.121  1.442  0.126  1.568  HC15 A1H9B 47 
A1H9B HC20 H6  H 0 0 N N N N N N 38.779 -15.925 -5.606  -1.383 1.125  -2.992 HC20 A1H9B 48 
A1H9B HC13 H7  H 0 0 N N N N N N 43.520 -20.645 -4.715  5.237  -3.165 2.744  HC13 A1H9B 49 
A1H9B HC14 H8  H 0 0 N N N N N N 43.426 -19.748 -7.015  4.390  -1.101 1.702  HC14 A1H9B 50 
A1H9B HC17 H9  H 0 0 N N N N N N 41.172 -19.733 -7.607  -0.617 -1.007 1.367  HC17 A1H9B 51 
A1H9B HC21 H10 H 0 0 N N N N N N 39.924 -15.658 -7.754  0.502  1.846  -1.592 HC21 A1H9B 52 
A1H9B H222 H11 H 0 0 N N N N N N 39.250 -17.824 -3.226  -4.009 -0.013 -2.408 H222 A1H9B 53 
A1H9B H221 H12 H 0 0 N N N N N N 37.652 -17.677 -4.033  -2.856 -0.746 -3.544 H221 A1H9B 54 
A1H9B H232 H13 H 0 0 N N N N N N 37.975 -19.804 -2.718  -4.691 -2.298 -2.655 H232 A1H9B 55 
A1H9B H231 H14 H 0 0 N N N N N N 37.577 -20.058 -4.451  -3.020 -2.889 -2.464 H231 A1H9B 56 
A1H9B HC25 H15 H 0 0 N N N N N N 37.725 -23.005 -3.375  -7.008 -0.673 -1.707 HC25 A1H9B 57 
A1H9B HC26 H16 H 0 0 N N N N N N 37.398 -25.146 -4.562  -7.936 1.581  -1.366 HC26 A1H9B 58 
A1H9B HC28 H17 H 0 0 N N N N N N 41.592 -25.397 -5.332  -6.207 1.694  2.541  HC28 A1H9B 59 
A1H9B HC29 H18 H 0 0 N N N N N N 41.921 -23.262 -4.139  -5.287 -0.563 2.194  HC29 A1H9B 60 
A1H9B H302 H19 H 0 0 N N N N N N 37.986 -28.114 -6.248  -7.771 3.657  -1.166 H302 A1H9B 61 
A1H9B H301 H20 H 0 0 N N N N N N 37.612 -27.342 -4.670  -9.256 2.951  -0.483 H301 A1H9B 62 
A1H9B H303 H21 H 0 0 N N N N N N 37.289 -26.459 -6.202  -8.741 4.584  0.004  H303 A1H9B 63 
A1H9B H312 H22 H 0 0 N N N N N N 39.443 -21.111 -5.893  -2.172 -3.003 0.117  H312 A1H9B 64 
A1H9B H311 H23 H 0 0 N N N N N N 41.104 -20.736 -5.320  -3.017 -1.841 1.166  H311 A1H9B 65 
A1H9B HC4  H24 H 0 1 N N N N N N 44.434 -21.440 -13.236 5.969  3.532  -2.599 HC4  A1H9B 66 
A1H9B HN1  H25 H 0 1 N N N N N N 41.478 -19.386 -10.130 2.271  1.389  -0.930 HN1  A1H9B 67 
A1H9B H1   H26 H 0 1 N N N N N N 39.455 -15.950 -11.246 -0.424 3.012  2.849  H1   A1H9B 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 
A1H9B C4  C3   SING Y N 1  
A1H9B C4  C5   DOUB Y N 2  
A1H9B C3  C2   DOUB Y N 3  
A1H9B C5  C6   SING Y N 4  
A1H9B O7  C32  DOUB N N 5  
A1H9B O6  C32  SING N N 6  
A1H9B C32 C15  SING N N 7  
A1H9B C2  C1   SING N N 8  
A1H9B C2  C7   SING Y N 9  
A1H9B C6  C7   DOUB Y N 10 
A1H9B C6  C10  SING N N 11 
A1H9B N1  C1   SING N N 12 
A1H9B N1  C15  SING N N 13 
A1H9B C1  O1   DOUB N N 14 
A1H9B C7  C8   SING N N 15 
A1H9B O2  C10  DOUB N N 16 
A1H9B C15 C16  SING N N 17 
A1H9B C10 C9   SING N N 18 
A1H9B C8  C9   DOUB Y N 19 
A1H9B C8  C14  SING Y N 20 
A1H9B C16 C21  DOUB Y N 21 
A1H9B C16 C17  SING Y N 22 
A1H9B C9  C11  SING Y N 23 
A1H9B C21 C20  SING Y N 24 
A1H9B C17 C18  DOUB Y N 25 
A1H9B C14 C13  DOUB Y N 26 
A1H9B C11 C12  DOUB Y N 27 
A1H9B C20 C19  DOUB Y N 28 
A1H9B C18 C19  SING Y N 29 
A1H9B C18 C31  SING N N 30 
A1H9B C30 O4   SING N N 31 
A1H9B O4  C27  SING N N 32 
A1H9B C13 C12  SING Y N 33 
A1H9B C19 C22  SING N N 34 
A1H9B C31 N2   SING N N 35 
A1H9B C27 C28  DOUB Y N 36 
A1H9B C27 C26  SING Y N 37 
A1H9B C28 C29  SING Y N 38 
A1H9B C26 C25  DOUB Y N 39 
A1H9B C29 C24  DOUB Y N 40 
A1H9B C22 C23  SING N N 41 
A1H9B N2  C23  SING N N 42 
A1H9B N2  S1   SING N N 43 
A1H9B C25 C24  SING Y N 44 
A1H9B C24 S1   SING N N 45 
A1H9B S1  O5   DOUB N N 46 
A1H9B S1  O3   DOUB N N 47 
A1H9B C5  HC5  SING N N 48 
A1H9B C3  HC3  SING N N 49 
A1H9B C11 HC11 SING N N 50 
A1H9B C12 HC12 SING N N 51 
A1H9B C15 HC15 SING N N 52 
A1H9B C20 HC20 SING N N 53 
A1H9B C13 HC13 SING N N 54 
A1H9B C14 HC14 SING N N 55 
A1H9B C17 HC17 SING N N 56 
A1H9B C21 HC21 SING N N 57 
A1H9B C22 H222 SING N N 58 
A1H9B C22 H221 SING N N 59 
A1H9B C23 H232 SING N N 60 
A1H9B C23 H231 SING N N 61 
A1H9B C25 HC25 SING N N 62 
A1H9B C26 HC26 SING N N 63 
A1H9B C28 HC28 SING N N 64 
A1H9B C29 HC29 SING N N 65 
A1H9B C30 H302 SING N N 66 
A1H9B C30 H301 SING N N 67 
A1H9B C30 H303 SING N N 68 
A1H9B C31 H312 SING N N 69 
A1H9B C31 H311 SING N N 70 
A1H9B C4  HC4  SING N N 71 
A1H9B N1  HN1  SING N N 72 
A1H9B O6  H1   SING N N 73 
# 
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 
A1H9B InChI            InChI                1.06  "InChI=1S/C32H26N2O7S/c1-41-22-11-13-23(14-12-22)42(39,40)34-16-15-19-9-10-20(17-21(19)18-34)29(32(37)38)33-31(36)27-8-4-7-26-28(27)24-5-2-3-6-25(24)30(26)35/h2-14,17,29H,15-16,18H2,1H3,(H,33,36)(H,37,38)/t29-/m1/s1" 
A1H9B InChIKey         InChI                1.06  WNEVPMDWAMPEDV-GDLZYMKVSA-N                                                                                                                                                                                              
A1H9B SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)[S](=O)(=O)N2CCc3ccc(cc3C2)[C@@H](NC(=O)c4cccc5C(=O)c6ccccc6c45)C(O)=O"                                                                                                                                     
A1H9B SMILES           CACTVS               3.385 "COc1ccc(cc1)[S](=O)(=O)N2CCc3ccc(cc3C2)[CH](NC(=O)c4cccc5C(=O)c6ccccc6c45)C(O)=O"                                                                                                                                       
A1H9B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)S(=O)(=O)N2CCc3ccc(cc3C2)[C@H](C(=O)O)NC(=O)c4cccc5c4-c6ccccc6C5=O"                                                                                                                                         
A1H9B SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)S(=O)(=O)N2CCc3ccc(cc3C2)C(C(=O)O)NC(=O)c4cccc5c4-c6ccccc6C5=O"                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1H9B 
_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-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H9B 
_pdbx_chem_comp_synonyms.name         "(2~{R})-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H9B "Create component" 2024-04-24 PDBE 
A1H9B "Initial release"  2024-10-30 RCSB 
# 
