data_A1H9C
# 
_chem_comp.id                                    A1H9C 
_chem_comp.name                                  "(R)-2-(3-(((4-methoxyphenyl)sulfonamido)methyl)phenyl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H24 N2 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2~{R})-2-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]phenyl]-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                        556.586 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9C 
_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        9F2P 
_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 
A1H9C C10  C1  C 0 1 Y N N N N N -39.378 27.725 10.287 -4.839 0.835  -0.295 C10  A1H9C 1  
A1H9C C11  C2  C 0 1 N N N N N N -38.064 27.952 9.674  -3.480 0.735  -0.865 C11  A1H9C 2  
A1H9C C13  C3  C 0 1 Y N N N N N -35.559 26.316 7.968  -0.152 1.971  0.008  C13  A1H9C 3  
A1H9C C15  C4  C 0 1 Y N N N N N -36.383 24.988 6.120  1.979  1.797  1.086  C15  A1H9C 4  
A1H9C C16  C5  C 0 1 N N N N N N -37.560 24.240 5.523  3.299  1.091  1.262  C16  A1H9C 5  
A1H9C C17  C6  C 0 1 Y N N N N N -39.801 22.861 3.796  6.137  -0.372 0.308  C17  A1H9C 6  
A1H9C C18  C7  C 0 1 Y N N N N N -39.875 21.488 3.796  6.427  -0.850 -0.956 C18  A1H9C 7  
A1H9C C20  C8  C 0 1 Y N N N N N -41.977 21.703 5.004  6.523  -3.083 -0.089 C20  A1H9C 8  
A1H9C C21  C9  C 0 1 N N N N N N -43.059 19.721 5.925  7.009  -4.839 -1.615 C21  A1H9C 9  
A1H9C C22  C10 C 0 1 Y N N N N N -41.887 23.103 4.993  6.234  -2.601 1.180  C22  A1H9C 10 
A1H9C C23  C11 C 0 1 Y N N N N N -40.772 23.678 4.362  6.040  -1.247 1.375  C23  A1H9C 11 
A1H9C C24  C12 C 0 1 Y N N N N N -35.137 25.018 5.452  1.689  2.918  1.840  C24  A1H9C 12 
A1H9C C27  C13 C 0 1 N N N N N N -34.962 26.170 10.312 -1.078 2.278  -2.251 C27  A1H9C 13 
A1H9C C1   C14 C 0 1 N N N N N N -42.728 26.923 9.086  -7.291 -1.577 0.961  C1   A1H9C 14 
A1H9C C2   C15 C 0 1 Y N N N N N -41.991 26.980 7.814  -6.210 -2.516 0.577  C2   A1H9C 15 
A1H9C C3   C16 C 0 1 Y N N N N N -40.665 27.269 8.051  -5.148 -1.758 0.056  C3   A1H9C 16 
A1H9C C4   C17 C 0 1 Y N N N N N -39.803 27.390 6.958  -3.999 -2.403 -0.385 C4   A1H9C 17 
A1H9C C6   C18 C 0 1 Y N N N N N -41.600 26.881 5.441  -4.952 -4.528 0.203  C6   A1H9C 18 
A1H9C C7   C19 C 0 1 Y N N N N N -42.482 26.779 6.540  -6.104 -3.900 0.648  C7   A1H9C 19 
A1H9C C8   C20 C 0 1 Y N N N N N -41.712 27.215 10.099 -6.812 -0.210 0.643  C8   A1H9C 20 
A1H9C C9   C21 C 0 1 Y N N N N N -40.470 27.427 9.491  -5.524 -0.323 0.097  C9   A1H9C 21 
A1H9C C12  C22 C 0 1 N N R N N N -35.806 26.983 9.314  -1.155 1.455  -0.991 C12  A1H9C 22 
A1H9C C14  C23 C 0 1 Y N N N N N -36.580 25.591 7.335  1.059  1.323  0.169  C14  A1H9C 23 
A1H9C C19  C24 C 0 1 Y N N N N N -40.991 20.898 4.412  6.620  -2.203 -1.157 C19  A1H9C 24 
A1H9C C25  C25 C 0 1 Y N N N N N -34.087 25.735 6.080  0.480  3.568  1.676  C25  A1H9C 25 
A1H9C C26  C26 C 0 1 Y N N N N N -34.321 26.344 7.309  -0.440 3.095  0.759  C26  A1H9C 26 
A1H9C C28  C27 C 0 1 Y N N N N N -39.485 27.818 11.711 -5.445 2.086  -0.138 C28  A1H9C 27 
A1H9C C29  C28 C 0 1 Y N N N N N -40.740 27.596 12.312 -6.713 2.182  0.394  C29  A1H9C 28 
A1H9C C30  C29 C 0 1 Y N N N N N -41.830 27.297 11.504 -7.401 1.042  0.780  C30  A1H9C 29 
A1H9C C5   C30 C 0 1 Y N N N N N -40.250 27.192 5.671  -3.907 -3.784 -0.310 C5   A1H9C 30 
A1H9C N1   N1  N 0 1 N N N N N N -37.189 26.989 9.816  -2.503 1.553  -0.425 N1   A1H9C 31 
A1H9C N2   N2  N 0 1 N N N N N N -37.264 23.497 4.272  4.286  1.664  0.343  N2   A1H9C 32 
A1H9C O1   O1  O 0 1 N N N N N N -43.942 26.674 9.210  -8.368 -1.872 1.436  O1   A1H9C 33 
A1H9C O2   O2  O 0 1 N N N N N N -43.060 21.102 5.612  6.714  -4.414 -0.283 O2   A1H9C 34 
A1H9C O3   O3  O 0 1 N N N N N N -38.627 25.007 2.817  6.171  1.600  1.935  O3   A1H9C 35 
A1H9C O4   O4  O 0 1 N N N N N N -37.883 22.840 1.957  6.580  2.014  -0.496 O4   A1H9C 36 
A1H9C O5   O5  O 0 1 N N N N N N -33.802 26.682 10.717 0.070  2.337  -2.945 O5   A1H9C 37 
A1H9C O6   O6  O 0 1 N N N N N N -35.346 25.081 10.717 -2.049 2.884  -2.637 O6   A1H9C 38 
A1H9C O7   O7  O 0 1 N N N N N N -37.849 28.990 9.073  -3.243 -0.084 -1.731 O7   A1H9C 39 
A1H9C S1   S1  S 0 1 N N N N N N -38.387 23.625 3.021  5.898  1.355  0.562  S1   A1H9C 40 
A1H9C H161 H1  H 0 0 N N N N N N -38.354 24.970 5.306  3.643  1.215  2.289  H161 A1H9C 41 
A1H9C H162 H2  H 0 0 N N N N N N -37.920 23.518 6.271  3.175  0.029  1.046  H162 A1H9C 42 
A1H9C HC18 H3  H 0 0 N N N N N N -39.104 20.886 3.339  6.502  -0.165 -1.788 HC18 A1H9C 43 
A1H9C H211 H4  H 0 0 N N N N N N -44.013 19.452 6.402  6.188  -4.561 -2.276 H211 A1H9C 44 
A1H9C H213 H5  H 0 0 N N N N N N -42.932 19.136 5.002  7.927  -4.359 -1.955 H213 A1H9C 45 
A1H9C H212 H6  H 0 0 N N N N N N -42.230 19.502 6.614  7.138  -5.922 -1.631 H212 A1H9C 46 
A1H9C HC22 H7  H 0 0 N N N N N N -42.648 23.716 5.453  6.158  -3.283 2.013  HC22 A1H9C 47 
A1H9C HC23 H8  H 0 0 N N N N N N -40.669 24.752 4.317  5.814  -0.871 2.362  HC23 A1H9C 48 
A1H9C HC24 H9  H 0 0 N N N N N N -34.992 24.517 4.506  2.408  3.288  2.556  HC24 A1H9C 49 
A1H9C HC4  H10 H 0 1 N N N N N N -38.767 27.644 7.126  -3.178 -1.828 -0.787 HC4  A1H9C 50 
A1H9C HC6  H11 H 0 1 N N N N N N -41.960 26.722 4.435  -4.871 -5.604 0.257  HC6  A1H9C 51 
A1H9C HC7  H12 H 0 1 N N N N N N -43.525 26.547 6.385  -6.919 -4.484 1.047  HC7  A1H9C 52 
A1H9C HC12 H13 H 0 0 N N N N N N -35.420 28.012 9.280  -0.934 0.413  -1.223 HC12 A1H9C 53 
A1H9C HC14 H14 H 0 0 N N N N N N -37.543 25.506 7.816  1.286  0.447  -0.421 HC14 A1H9C 54 
A1H9C HC19 H15 H 0 0 N N N N N N -41.091 19.823 4.430  6.846  -2.576 -2.145 HC19 A1H9C 55 
A1H9C HC25 H16 H 0 0 N N N N N N -33.117 25.807 5.610  0.254  4.444  2.265  HC25 A1H9C 56 
A1H9C HC26 H17 H 0 0 N N N N N N -33.504 26.868 7.782  -1.384 3.603  0.630  HC26 A1H9C 57 
A1H9C HC28 H18 H 0 0 N N N N N N -38.620 28.054 12.314 -4.918 2.980  -0.435 HC28 A1H9C 58 
A1H9C HC29 H19 H 0 0 N N N N N N -40.853 27.657 13.384 -7.174 3.151  0.512  HC29 A1H9C 59 
A1H9C HC30 H20 H 0 0 N N N N N N -42.792 27.123 11.962 -8.392 1.127  1.200  HC30 A1H9C 60 
A1H9C HC5  H21 H 0 1 N N N N N N -39.564 27.276 4.841  -3.013 -4.282 -0.654 HC5  A1H9C 61 
A1H9C HN1  H22 H 0 1 N N N N N N -37.490 26.177 10.315 -2.692 2.207  0.266  HN1  A1H9C 62 
A1H9C HN2  H23 H 0 1 N N N N N N -37.185 22.529 4.508  3.995  2.224  -0.393 HN2  A1H9C 63 
A1H9C H1   H24 H 0 1 N N N N N N -33.385 26.081 11.323 0.071  2.877  -3.747 H1   A1H9C 64 
# 
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 
A1H9C O4  S1   DOUB N N 1  
A1H9C O3  S1   DOUB N N 2  
A1H9C S1  C17  SING N N 3  
A1H9C S1  N2   SING N N 4  
A1H9C C17 C18  DOUB Y N 5  
A1H9C C17 C23  SING Y N 6  
A1H9C C18 C19  SING Y N 7  
A1H9C N2  C16  SING N N 8  
A1H9C C23 C22  DOUB Y N 9  
A1H9C C19 C20  DOUB Y N 10 
A1H9C C22 C20  SING Y N 11 
A1H9C C20 O2   SING N N 12 
A1H9C C6  C5   SING Y N 13 
A1H9C C6  C7   DOUB Y N 14 
A1H9C C24 C25  DOUB Y N 15 
A1H9C C24 C15  SING Y N 16 
A1H9C C16 C15  SING N N 17 
A1H9C O2  C21  SING N N 18 
A1H9C C5  C4   DOUB Y N 19 
A1H9C C25 C26  SING Y N 20 
A1H9C C15 C14  DOUB Y N 21 
A1H9C C7  C2   SING Y N 22 
A1H9C C4  C3   SING Y N 23 
A1H9C C26 C13  DOUB Y N 24 
A1H9C C14 C13  SING Y N 25 
A1H9C C2  C3   DOUB Y N 26 
A1H9C C2  C1   SING N N 27 
A1H9C C13 C12  SING N N 28 
A1H9C C3  C9   SING N N 29 
A1H9C O7  C11  DOUB N N 30 
A1H9C C1  O1   DOUB N N 31 
A1H9C C1  C8   SING N N 32 
A1H9C C12 N1   SING N N 33 
A1H9C C12 C27  SING N N 34 
A1H9C C9  C8   DOUB Y N 35 
A1H9C C9  C10  SING Y N 36 
A1H9C C11 N1   SING N N 37 
A1H9C C11 C10  SING N N 38 
A1H9C C8  C30  SING Y N 39 
A1H9C C10 C28  DOUB Y N 40 
A1H9C C27 O6   DOUB N N 41 
A1H9C C27 O5   SING N N 42 
A1H9C C30 C29  DOUB Y N 43 
A1H9C C28 C29  SING Y N 44 
A1H9C C16 H161 SING N N 45 
A1H9C C16 H162 SING N N 46 
A1H9C C18 HC18 SING N N 47 
A1H9C C21 H211 SING N N 48 
A1H9C C21 H213 SING N N 49 
A1H9C C21 H212 SING N N 50 
A1H9C C22 HC22 SING N N 51 
A1H9C C23 HC23 SING N N 52 
A1H9C C24 HC24 SING N N 53 
A1H9C C4  HC4  SING N N 54 
A1H9C C6  HC6  SING N N 55 
A1H9C C7  HC7  SING N N 56 
A1H9C C12 HC12 SING N N 57 
A1H9C C14 HC14 SING N N 58 
A1H9C C19 HC19 SING N N 59 
A1H9C C25 HC25 SING N N 60 
A1H9C C26 HC26 SING N N 61 
A1H9C C28 HC28 SING N N 62 
A1H9C C29 HC29 SING N N 63 
A1H9C C30 HC30 SING N N 64 
A1H9C C5  HC5  SING N N 65 
A1H9C N1  HN1  SING N N 66 
A1H9C N2  HN2  SING N N 67 
A1H9C O5  H1   SING N N 68 
# 
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 
A1H9C InChI            InChI                1.06  "InChI=1S/C30H24N2O7S/c1-39-20-12-14-21(15-13-20)40(37,38)31-17-18-6-4-7-19(16-18)27(30(35)36)32-29(34)25-11-5-10-24-26(25)22-8-2-3-9-23(22)28(24)33/h2-16,27,31H,17H2,1H3,(H,32,34)(H,35,36)/t27-/m1/s1" 
A1H9C InChIKey         InChI                1.06  CLEMPUBHWYERSF-HHHXNRCGSA-N                                                                                                                                                                               
A1H9C SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)[S](=O)(=O)NCc2cccc(c2)[C@@H](NC(=O)c3cccc4C(=O)c5ccccc5c34)C(O)=O"                                                                                                                          
A1H9C SMILES           CACTVS               3.385 "COc1ccc(cc1)[S](=O)(=O)NCc2cccc(c2)[CH](NC(=O)c3cccc4C(=O)c5ccccc5c34)C(O)=O"                                                                                                                            
A1H9C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)S(=O)(=O)NCc2cccc(c2)[C@H](C(=O)O)NC(=O)c3cccc4c3-c5ccccc5C4=O"                                                                                                                              
A1H9C SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)S(=O)(=O)NCc2cccc(c2)C(C(=O)O)NC(=O)c3cccc4c3-c5ccccc5C4=O"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1H9C 
_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-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H9C 
_pdbx_chem_comp_synonyms.name         "(2~{R})-2-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]phenyl]-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 
A1H9C "Create component" 2024-04-24 PDBE 
A1H9C "Initial release"  2024-10-30 RCSB 
# 
