data_5IV
# 
_chem_comp.id                                    5IV 
_chem_comp.name                                  "~{N}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H23 F4 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-07-12 
_chem_comp.pdbx_modified_date                    2022-07-01 
_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                        545.548 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5IV 
_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        7P4K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
5IV C1  C1  C 0 1 Y N N -0.067 -13.961 26.862 -1.808 -2.073 -0.609 C1  5IV 1  
5IV C2  C2  C 0 1 Y N N 0.737  -13.750 25.737 -1.809 -0.933 0.206  C2  5IV 2  
5IV C3  C3  C 0 1 Y N N 1.700  -12.754 25.726 -2.970 -0.462 0.743  C3  5IV 3  
5IV C4  C4  C 0 1 Y N N 1.877  -11.991 26.860 -4.176 -1.113 0.487  C4  5IV 4  
5IV C5  C5  C 0 1 N N N 3.608  -10.294 26.135 -5.906 0.221  1.740  C5  5IV 5  
5IV C6  C6  C 0 1 Y N N 5.024  -10.794 26.202 -6.135 1.453  0.903  C6  5IV 6  
5IV O1  O1  O 0 1 N N N -0.238 -22.307 28.585 5.757  2.661  -1.493 O1  5IV 7  
5IV O2  O2  O 0 1 N N N -2.037 -23.972 29.179 7.292  3.058  0.407  O2  5IV 8  
5IV S   S1  S 0 1 N N N -1.488 -22.964 28.318 6.066  2.558  -0.109 S   5IV 9  
5IV C22 C7  C 0 1 N N N -1.511 -23.619 26.660 4.670  3.131  0.898  C22 5IV 10 
5IV C24 C8  C 0 1 N N N -1.923 -25.036 26.396 4.260  4.599  0.767  C24 5IV 11 
5IV C23 C9  C 0 1 N N N -2.835 -23.921 26.024 3.377  3.501  0.169  C23 5IV 12 
5IV N2  N1  N 0 1 N N N -2.653 -21.868 28.088 6.137  0.928  0.173  N2  5IV 13 
5IV C21 C10 C 0 1 Y N N -2.591 -20.427 28.030 5.087  0.102  -0.235 C21 5IV 14 
5IV C20 C11 C 0 1 Y N N -3.748 -19.810 27.607 4.591  -0.868 0.627  C20 5IV 15 
5IV C18 C12 C 0 1 Y N N -3.824 -18.437 27.475 3.552  -1.683 0.221  C18 5IV 16 
5IV C19 C13 C 0 1 N N N -5.064 -17.926 26.865 3.013  -2.736 1.154  C19 5IV 17 
5IV F3  F1  F 0 1 N N N -4.834 -17.231 25.732 3.162  -3.998 0.570  F3  5IV 18 
5IV F2  F2  F 0 1 N N N -5.734 -17.116 27.688 3.719  -2.695 2.362  F2  5IV 19 
5IV F1  F3  F 0 1 N N N -5.881 -18.892 26.545 1.657  -2.492 1.398  F1  5IV 20 
5IV C25 C14 C 0 1 Y N N -1.497 -19.648 28.392 4.533  0.253  -1.499 C25 5IV 21 
5IV C26 C15 C 0 1 Y N N -1.580 -18.263 28.322 3.494  -0.565 -1.899 C26 5IV 22 
5IV C17 C16 C 0 1 Y N N -2.752 -17.635 27.882 3.006  -1.534 -1.041 C17 5IV 23 
5IV C16 C17 C 0 1 N N N -2.933 -16.130 27.983 1.873  -2.425 -1.480 C16 5IV 24 
5IV N1  N2  N 0 1 N N N -1.708 -15.356 27.927 0.615  -1.929 -0.917 N1  5IV 25 
5IV C   C18 C 0 1 N N N -1.183 -14.942 26.776 -0.540 -2.573 -1.177 C   5IV 26 
5IV O   O3  O 0 1 N N N -1.552 -15.383 25.692 -0.538 -3.565 -1.880 O   5IV 27 
5IV C15 C19 C 0 1 Y N N 0.138  -13.195 28.013 -3.000 -2.739 -0.878 C15 5IV 28 
5IV C14 C20 C 0 1 Y N N 1.123  -12.213 28.023 -4.188 -2.260 -0.331 C14 5IV 29 
5IV C13 C21 C 0 1 Y N N 1.594  -11.286 29.005 -5.587 -2.694 -0.398 C13 5IV 30 
5IV C12 C22 C 0 1 Y N N 2.561  -10.547 28.420 -6.299 -1.831 0.342  C12 5IV 31 
5IV N   N3  N 0 1 Y N N 2.738  -10.940 27.113 -5.473 -0.881 0.877  N   5IV 32 
5IV C11 C23 C 0 1 Y N N 6.030  -10.195 25.446 -5.097 2.338  0.677  C11 5IV 33 
5IV C10 C24 C 0 1 Y N N 7.343  -10.627 25.545 -5.306 3.469  -0.090 C10 5IV 34 
5IV C9  C25 C 0 1 Y N N 7.675  -11.666 26.395 -6.553 3.717  -0.632 C9  5IV 35 
5IV C8  C26 C 0 1 Y N N 6.667  -12.243 27.123 -7.593 2.831  -0.406 C8  5IV 36 
5IV F   F4  F 0 1 N N N 6.978  -13.249 27.973 -8.813 3.072  -0.935 F   5IV 37 
5IV C7  C27 C 0 1 Y N N 5.358  -11.844 27.051 -7.381 1.696  0.358  C7  5IV 38 
5IV H1  H1  H 0 1 N N N 0.605  -14.372 24.864 -0.880 -0.421 0.412  H1  5IV 39 
5IV H2  H2  H 0 1 N N N 2.301  -12.579 24.846 -2.956 0.417  1.369  H2  5IV 40 
5IV H3  H3  H 0 1 N N N 3.608  -9.210  26.324 -5.136 0.425  2.484  H3  5IV 41 
5IV H4  H4  H 0 1 N N N 3.212  -10.490 25.128 -6.833 -0.054 2.243  H4  5IV 42 
5IV H5  H5  H 0 1 N N N -0.726 -23.190 26.020 4.579  2.669  1.881  H5  5IV 43 
5IV H6  H6  H 0 1 N N N -2.180 -25.699 27.235 3.898  5.103  1.663  H6  5IV 44 
5IV H7  H7  H 0 1 N N N -1.418 -25.618 25.611 4.828  5.221  0.075  H7  5IV 45 
5IV H8  H8  H 0 1 N N N -3.003 -23.679 24.964 3.365  3.400  -0.916 H8  5IV 46 
5IV H9  H9  H 0 1 N N N -3.765 -23.760 26.589 2.435  3.282  0.672  H9  5IV 47 
5IV H10 H10 H 0 1 N N N -3.305 -22.052 28.824 6.908  0.547  0.621  H10 5IV 48 
5IV H11 H11 H 0 1 N N N -4.614 -20.412 27.374 5.017  -0.986 1.612  H11 5IV 49 
5IV H12 H12 H 0 1 N N N -0.585 -20.119 28.727 4.914  1.010  -2.169 H12 5IV 50 
5IV H13 H13 H 0 1 N N N -0.730 -17.663 28.611 3.063  -0.448 -2.882 H13 5IV 51 
5IV H14 H14 H 0 1 N N N -3.577 -15.808 27.152 1.810  -2.422 -2.569 H14 5IV 52 
5IV H15 H15 H 0 1 N N N -3.431 -15.910 28.939 2.053  -3.441 -1.130 H15 5IV 53 
5IV H16 H16 H 0 1 N N N -1.242 -15.126 28.781 0.613  -1.138 -0.356 H16 5IV 54 
5IV H17 H17 H 0 1 N N N -0.466 -13.365 28.892 -3.004 -3.617 -1.506 H17 5IV 55 
5IV H18 H18 H 0 1 N N N 1.243  -11.194 30.022 -5.970 -3.546 -0.941 H18 5IV 56 
5IV H19 H19 H 0 1 N N N 3.116  -9.760  28.908 -7.368 -1.879 0.492  H19 5IV 57 
5IV H20 H20 H 0 1 N N N 5.784  -9.385  24.775 -4.122 2.145  1.100  H20 5IV 58 
5IV H21 H21 H 0 1 N N N 8.111  -10.150 24.955 -4.494 4.160  -0.265 H21 5IV 59 
5IV H22 H22 H 0 1 N N N 8.695  -12.011 26.482 -6.716 4.600  -1.230 H22 5IV 60 
5IV H23 H23 H 0 1 N N N 4.600  -12.336 27.642 -8.191 1.002  0.531  H23 5IV 61 
# 
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 
5IV C11 C10 DOUB Y N 1  
5IV C11 C6  SING Y N 2  
5IV C10 C9  SING Y N 3  
5IV O   C   DOUB N N 4  
5IV C3  C2  DOUB Y N 5  
5IV C3  C4  SING Y N 6  
5IV F3  C19 SING N N 7  
5IV C2  C1  SING Y N 8  
5IV C23 C24 SING N N 9  
5IV C23 C22 SING N N 10 
5IV C5  C6  SING N N 11 
5IV C5  N   SING N N 12 
5IV C6  C7  DOUB Y N 13 
5IV C9  C8  DOUB Y N 14 
5IV C24 C22 SING N N 15 
5IV F1  C19 SING N N 16 
5IV C22 S   SING N N 17 
5IV C   C1  SING N N 18 
5IV C   N1  SING N N 19 
5IV C4  N   SING Y N 20 
5IV C4  C14 DOUB Y N 21 
5IV C1  C15 DOUB Y N 22 
5IV C19 C18 SING N N 23 
5IV C19 F2  SING N N 24 
5IV C7  C8  SING Y N 25 
5IV N   C12 SING Y N 26 
5IV C8  F   SING N N 27 
5IV C18 C20 DOUB Y N 28 
5IV C18 C17 SING Y N 29 
5IV C20 C21 SING Y N 30 
5IV C17 C16 SING N N 31 
5IV C17 C26 DOUB Y N 32 
5IV N1  C16 SING N N 33 
5IV C15 C14 SING Y N 34 
5IV C14 C13 SING Y N 35 
5IV C21 N2  SING N N 36 
5IV C21 C25 DOUB Y N 37 
5IV N2  S   SING N N 38 
5IV S   O1  DOUB N N 39 
5IV S   O2  DOUB N N 40 
5IV C26 C25 SING Y N 41 
5IV C12 C13 DOUB Y N 42 
5IV C2  H1  SING N N 43 
5IV C3  H2  SING N N 44 
5IV C5  H3  SING N N 45 
5IV C5  H4  SING N N 46 
5IV C22 H5  SING N N 47 
5IV C24 H6  SING N N 48 
5IV C24 H7  SING N N 49 
5IV C23 H8  SING N N 50 
5IV C23 H9  SING N N 51 
5IV N2  H10 SING N N 52 
5IV C20 H11 SING N N 53 
5IV C25 H12 SING N N 54 
5IV C26 H13 SING N N 55 
5IV C16 H14 SING N N 56 
5IV C16 H15 SING N N 57 
5IV N1  H16 SING N N 58 
5IV C15 H17 SING N N 59 
5IV C13 H18 SING N N 60 
5IV C12 H19 SING N N 61 
5IV C11 H20 SING N N 62 
5IV C10 H21 SING N N 63 
5IV C9  H22 SING N N 64 
5IV C7  H23 SING N N 65 
# 
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 
5IV InChI            InChI                1.03  "InChI=1S/C27H23F4N3O3S/c28-21-3-1-2-17(12-21)16-34-11-10-18-13-19(5-9-25(18)34)26(35)32-15-20-4-6-22(14-24(20)27(29,30)31)33-38(36,37)23-7-8-23/h1-6,9-14,23,33H,7-8,15-16H2,(H,32,35)" 
5IV InChIKey         InChI                1.03  NONHTXRHOREFAH-UHFFFAOYSA-N                                                                                                                                                              
5IV SMILES_CANONICAL CACTVS               3.385 "Fc1cccc(Cn2ccc3cc(ccc23)C(=O)NCc4ccc(N[S](=O)(=O)C5CC5)cc4C(F)(F)F)c1"                                                                                                                  
5IV SMILES           CACTVS               3.385 "Fc1cccc(Cn2ccc3cc(ccc23)C(=O)NCc4ccc(N[S](=O)(=O)C5CC5)cc4C(F)(F)F)c1"                                                                                                                  
5IV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)Cn2ccc3c2ccc(c3)C(=O)NCc4ccc(cc4C(F)(F)F)NS(=O)(=O)C5CC5"                                                                                                                  
5IV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)Cn2ccc3c2ccc(c3)C(=O)NCc4ccc(cc4C(F)(F)F)NS(=O)(=O)C5CC5"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           5IV 
_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-[(3-fluorophenyl)methyl]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 
5IV "Create component" 2021-07-12 PDBE 
5IV "Initial release"  2022-07-06 RCSB 
# 
