data_A1H5J
# 
_chem_comp.id                                    A1H5J 
_chem_comp.name                                  "~{N}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonyl-indole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 F3 N3 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-29 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        529.552 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H5J 
_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        8S77 
_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 
A1H5J N1  N1  N 0 1 Y N N N N N 7.650  2.069  -4.488 6.330  -0.073 -0.456 N1  A1H5J 1  
A1H5J C4  C1  C 0 1 Y N N N N N 9.378  3.900  -4.635 3.829  -0.490 -0.298 C4  A1H5J 2  
A1H5J C5  C2  C 0 1 Y N N N N N 8.600  2.947  -3.992 4.995  0.252  -0.473 C5  A1H5J 3  
A1H5J C6  C3  C 0 1 N N N N N N 5.558  1.317  -6.053 6.457  -1.992 1.503  C6  A1H5J 4  
A1H5J C7  C4  C 0 1 N N N N N N 4.700  1.788  -7.216 6.964  -3.390 1.861  C7  A1H5J 5  
A1H5J O1  O1  O 0 1 N N N N N N 12.163 5.888  -2.323 1.099  3.329  -0.913 O1  A1H5J 6  
A1H5J C1  C5  C 0 1 N N N N N N 11.192 5.378  -1.735 1.185  2.136  -0.696 C1  A1H5J 7  
A1H5J C2  C6  C 0 1 Y N N N N N 10.278 4.479  -2.460 2.512  1.493  -0.621 C2  A1H5J 8  
A1H5J C3  C7  C 0 1 Y N N N N N 10.207 4.652  -3.843 2.611  0.118  -0.370 C3  A1H5J 9  
A1H5J S1  S1  S 0 1 N N N N N N 7.239  1.873  -6.108 6.934  -1.594 -0.202 S1  A1H5J 10 
A1H5J O9  O2  O 0 1 N N N N N N 7.214  3.199  -6.664 6.223  -2.412 -1.122 O9  A1H5J 11 
A1H5J O10 O3  O 0 1 N N N N N N 8.198  0.910  -6.577 8.342  -1.433 -0.301 O10 A1H5J 12 
A1H5J C30 C8  C 0 1 Y N N N N N 7.157  1.340  -3.444 7.087  1.043  -0.687 C30 A1H5J 13 
A1H5J C31 C9  C 0 1 Y N N N N N 7.708  1.751  -2.299 6.290  2.110  -0.857 C31 A1H5J 14 
A1H5J C32 C10 C 0 1 Y N N N N N 8.648  2.770  -2.610 4.909  1.636  -0.725 C32 A1H5J 15 
A1H5J C33 C11 C 0 1 Y N N N N N 9.473  3.555  -1.833 3.664  2.254  -0.799 C33 A1H5J 16 
A1H5J N8  N2  N 0 1 N N N N N N 10.869 5.720  -0.497 0.069  1.400  -0.524 N8  A1H5J 17 
A1H5J C34 C12 C 0 1 N N N N N N 11.783 6.558  0.266  -1.248 2.038  -0.599 C34 A1H5J 18 
A1H5J C35 C13 C 0 1 Y N N N N N 11.515 8.033  0.036  -2.320 1.003  -0.373 C35 A1H5J 19 
A1H5J C36 C14 C 0 1 Y N N N N N 12.514 9.009  0.232  -2.628 0.597  0.912  C36 A1H5J 20 
A1H5J C37 C15 C 0 1 N N N N N N 13.871 8.621  0.693  -1.890 1.189  2.085  C37 A1H5J 21 
A1H5J F1  F1  F 0 1 N N N N N N 14.538 7.888  -0.162 -2.090 2.574  2.111  F1  A1H5J 22 
A1H5J F2  F2  F 0 1 N N N N N N 14.690 9.618  0.824  -2.372 0.627  3.272  F2  A1H5J 23 
A1H5J F3  F3  F 0 1 N N N N N N 13.826 8.017  1.877  -0.523 0.918  1.962  F3  A1H5J 24 
A1H5J C38 C16 C 0 1 Y N N N N N 12.190 10.352 0.090  -3.610 -0.351 1.122  C38 A1H5J 25 
A1H5J C39 C17 C 0 1 Y N N N N N 10.922 10.737 -0.317 -4.290 -0.896 0.041  C39 A1H5J 26 
A1H5J N9  N3  N 0 1 N N N N N N 10.677 12.135 -0.462 -5.284 -1.855 0.250  N9  A1H5J 27 
A1H5J S2  S2  S 0 1 N N N N N N 9.653  13.085 -1.406 -6.736 -1.726 -0.535 S2  A1H5J 28 
A1H5J C40 C18 C 0 1 N N N N N N 8.697  14.189 -0.436 -7.422 -0.148 0.038  C40 A1H5J 29 
A1H5J C41 C19 C 0 1 N N N N N N 7.262  13.777 -0.366 -8.779 0.280  -0.526 C41 A1H5J 30 
A1H5J C42 C20 C 0 1 N N N N N N 7.632  15.055 -1.042 -7.504 0.997  -0.974 C42 A1H5J 31 
A1H5J O11 O4  O 0 1 N N N N N N 8.702  12.264 -2.101 -6.385 -1.647 -1.910 O11 A1H5J 32 
A1H5J O12 O5  O 0 1 N N N N N N 10.578 13.895 -2.158 -7.502 -2.813 -0.036 O12 A1H5J 33 
A1H5J C43 C21 C 0 1 Y N N N N N 9.968  9.778  -0.577 -3.978 -0.486 -1.250 C43 A1H5J 34 
A1H5J C44 C22 C 0 1 Y N N N N N 10.260 8.442  -0.402 -2.999 0.466  -1.452 C44 A1H5J 35 
A1H5J H1  H1  H 0 1 N N N N N N 9.333  4.042  -5.705 3.891  -1.551 -0.105 H1  A1H5J 36 
A1H5J H2  H2  H 0 1 N N N N N N 5.105  1.685  -5.121 5.371  -1.965 1.592  H2  A1H5J 37 
A1H5J H3  H3  H 0 1 N N N N N N 5.560  0.217  -6.051 6.896  -1.261 2.182  H3  A1H5J 38 
A1H5J H4  H4  H 0 1 N N N N N N 3.678  1.398  -7.100 6.525  -4.121 1.182  H4  A1H5J 39 
A1H5J H5  H5  H 0 1 N N N N N N 4.673  2.888  -7.230 8.050  -3.417 1.772  H5  A1H5J 40 
A1H5J H6  H6  H 0 1 N N N N N N 5.128  1.420  -8.160 6.677  -3.628 2.885  H6  A1H5J 41 
A1H5J H7  H7  H 0 1 N N N N N N 10.827 5.405  -4.306 1.713  -0.466 -0.233 H7  A1H5J 42 
A1H5J H8  H8  H 0 1 N N N N N N 6.429  0.547  -3.531 8.166  1.064  -0.726 H8  A1H5J 43 
A1H5J H9  H9  H 0 1 N N N N N N 7.480  1.376  -1.312 6.606  3.124  -1.054 H9  A1H5J 44 
A1H5J H10 H10 H 0 1 N N N N N N 9.487  3.448  -0.758 3.592  3.314  -0.992 H10 A1H5J 45 
A1H5J H11 H11 H 0 1 N N N N N N 10.010 5.407  -0.092 0.138  0.448  -0.351 H11 A1H5J 46 
A1H5J H12 H12 H 0 1 N N N N N N 11.661 6.336  1.336  -1.321 2.810  0.167  H12 A1H5J 47 
A1H5J H13 H13 H 0 1 N N N N N N 12.815 6.331  -0.040 -1.378 2.488  -1.583 H13 A1H5J 48 
A1H5J H14 H14 H 0 1 N N N N N N 12.935 11.106 0.299  -3.849 -0.668 2.127  H14 A1H5J 49 
A1H5J H15 H15 H 0 1 N N N N N N 11.582 12.493 -0.693 -5.124 -2.595 0.855  H15 A1H5J 50 
A1H5J H16 H16 H 0 1 N N N N N N 9.196  14.531 0.483  -7.204 0.111  1.074  H16 A1H5J 51 
A1H5J H17 H17 H 0 1 N N N N N N 6.731  13.799 0.597  -9.259 -0.388 -1.242 H17 A1H5J 52 
A1H5J H18 H18 H 0 1 N N N N N N 6.906  12.924 -0.962 -9.453 0.819  0.139  H18 A1H5J 53 
A1H5J H19 H19 H 0 1 N N N N N N 7.375  16.018 -0.577 -7.339 2.009  -0.604 H19 A1H5J 54 
A1H5J H20 H20 H 0 1 N N N N N N 7.550  15.143 -2.135 -7.145 0.801  -1.985 H20 A1H5J 55 
A1H5J H21 H21 H 0 1 N N N N N N 8.987  10.074 -0.919 -4.508 -0.904 -2.092 H21 A1H5J 56 
A1H5J H22 H22 H 0 1 N N N N N N 9.502  7.701  -0.608 -2.757 0.786  -2.455 H22 A1H5J 57 
# 
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 
A1H5J C7  C6  SING N N 1  
A1H5J O9  S1  DOUB N N 2  
A1H5J O10 S1  DOUB N N 3  
A1H5J S1  C6  SING N N 4  
A1H5J S1  N1  SING N N 5  
A1H5J C4  C5  DOUB Y N 6  
A1H5J C4  C3  SING Y N 7  
A1H5J N1  C5  SING Y N 8  
A1H5J N1  C30 SING Y N 9  
A1H5J C5  C32 SING Y N 10 
A1H5J C3  C2  DOUB Y N 11 
A1H5J C30 C31 DOUB Y N 12 
A1H5J C32 C31 SING Y N 13 
A1H5J C32 C33 DOUB Y N 14 
A1H5J C2  C33 SING Y N 15 
A1H5J C2  C1  SING N N 16 
A1H5J O1  C1  DOUB N N 17 
A1H5J O12 S2  DOUB N N 18 
A1H5J O11 S2  DOUB N N 19 
A1H5J C1  N8  SING N N 20 
A1H5J S2  N9  SING N N 21 
A1H5J S2  C40 SING N N 22 
A1H5J C42 C40 SING N N 23 
A1H5J C42 C41 SING N N 24 
A1H5J C43 C44 DOUB Y N 25 
A1H5J C43 C39 SING Y N 26 
A1H5J N8  C34 SING N N 27 
A1H5J N9  C39 SING N N 28 
A1H5J C40 C41 SING N N 29 
A1H5J C44 C35 SING Y N 30 
A1H5J C39 C38 DOUB Y N 31 
A1H5J F1  C37 SING N N 32 
A1H5J C35 C36 DOUB Y N 33 
A1H5J C35 C34 SING N N 34 
A1H5J C38 C36 SING Y N 35 
A1H5J C36 C37 SING N N 36 
A1H5J C37 F2  SING N N 37 
A1H5J C37 F3  SING N N 38 
A1H5J C4  H1  SING N N 39 
A1H5J C6  H2  SING N N 40 
A1H5J C6  H3  SING N N 41 
A1H5J C7  H4  SING N N 42 
A1H5J C7  H5  SING N N 43 
A1H5J C7  H6  SING N N 44 
A1H5J C3  H7  SING N N 45 
A1H5J C30 H8  SING N N 46 
A1H5J C31 H9  SING N N 47 
A1H5J C33 H10 SING N N 48 
A1H5J N8  H11 SING N N 49 
A1H5J C34 H12 SING N N 50 
A1H5J C34 H13 SING N N 51 
A1H5J C38 H14 SING N N 52 
A1H5J N9  H15 SING N N 53 
A1H5J C40 H16 SING N N 54 
A1H5J C41 H17 SING N N 55 
A1H5J C41 H18 SING N N 56 
A1H5J C42 H19 SING N N 57 
A1H5J C42 H20 SING N N 58 
A1H5J C43 H21 SING N N 59 
A1H5J C44 H22 SING N N 60 
# 
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 
A1H5J InChI            InChI                1.06  "InChI=1S/C22H22F3N3O5S2/c1-2-34(30,31)28-10-9-14-11-15(4-8-20(14)28)21(29)26-13-16-3-5-17(12-19(16)22(23,24)25)27-35(32,33)18-6-7-18/h3-5,8-12,18,27H,2,6-7,13H2,1H3,(H,26,29)" 
A1H5J InChIKey         InChI                1.06  VXKRJNXILRHMQS-UHFFFAOYSA-N                                                                                                                                                      
A1H5J SMILES_CANONICAL CACTVS               3.385 "CC[S](=O)(=O)n1ccc2cc(ccc12)C(=O)NCc3ccc(N[S](=O)(=O)C4CC4)cc3C(F)(F)F"                                                                                                         
A1H5J SMILES           CACTVS               3.385 "CC[S](=O)(=O)n1ccc2cc(ccc12)C(=O)NCc3ccc(N[S](=O)(=O)C4CC4)cc3C(F)(F)F"                                                                                                         
A1H5J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)n1ccc2c1ccc(c2)C(=O)NCc3ccc(cc3C(F)(F)F)NS(=O)(=O)C4CC4"                                                                                                             
A1H5J SMILES           "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)n1ccc2c1ccc(c2)C(=O)NCc3ccc(cc3C(F)(F)F)NS(=O)(=O)C4CC4"                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1H5J 
_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        "~{N}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonyl-indole-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H5J "Create component" 2024-02-29 PDBE 
A1H5J "Initial release"  2025-03-12 RCSB 
# 
