data_A1IVQ
# 
_chem_comp.id                                    A1IVQ 
_chem_comp.name                                  "[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H35 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-03 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        497.650 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IVQ 
_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        9HKP 
_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 
A1IVQ C15 C1  C 0 1 N N N N N N -0.256 -43.344 0.123  -1.304 -3.376 0.183  C15 A1IVQ 1  
A1IVQ C17 C2  C 0 1 N N N N N N -2.192 -42.931 1.486  -0.199 -2.219 1.999  C17 A1IVQ 2  
A1IVQ C20 C3  C 0 1 N N N N N N -2.502 -45.439 -0.060 1.456  -4.152 0.616  C20 A1IVQ 3  
A1IVQ C21 C4  C 0 1 N N N N N N -2.358 -44.112 -0.770 0.312  -4.545 1.554  C21 A1IVQ 4  
A1IVQ C22 C5  C 0 1 N N N N N N -3.454 -46.688 1.997  3.143  -2.381 0.096  C22 A1IVQ 5  
A1IVQ C24 C6  C 0 1 N N N N N N -4.870 -45.752 3.962  4.776  -0.657 -0.157 C24 A1IVQ 6  
A1IVQ C26 C7  C 0 1 Y N N N N N -5.043 -45.596 5.479  5.462  0.565  0.277  C26 A1IVQ 7  
A1IVQ C01 C8  C 0 1 N N N N N N 3.905  -34.098 0.801  -5.900 6.095  0.761  C01 A1IVQ 8  
A1IVQ C02 C9  C 0 1 N N N N N N 5.355  -34.603 0.802  -5.951 4.607  0.412  C02 A1IVQ 9  
A1IVQ C03 C10 C 0 1 N N N N N N 5.538  -36.136 0.361  -4.555 4.000  0.563  C03 A1IVQ 10 
A1IVQ C04 C11 C 0 1 Y N N N N N 4.256  -37.013 0.023  -4.578 2.565  0.102  C04 A1IVQ 11 
A1IVQ C05 C12 C 0 1 Y N N N N N 3.382  -37.422 1.040  -4.316 2.259  -1.220 C05 A1IVQ 12 
A1IVQ C06 C13 C 0 1 Y N N N N N 2.244  -38.203 0.768  -4.338 0.943  -1.642 C06 A1IVQ 13 
A1IVQ C07 C14 C 0 1 Y N N N N N 1.881  -38.640 -0.509 -4.622 -0.067 -0.742 C07 A1IVQ 14 
A1IVQ C08 C15 C 0 1 Y N N N N N 2.771  -38.249 -1.543 -4.884 0.239  0.580  C08 A1IVQ 15 
A1IVQ C09 C16 C 0 1 Y N N N N N 3.931  -37.450 -1.298 -4.857 1.554  1.003  C09 A1IVQ 16 
A1IVQ C14 C17 C 0 1 N N N N N N 0.536  -42.527 -0.890 -2.539 -2.474 0.245  C14 A1IVQ 17 
A1IVQ C18 C18 C 0 1 N N N N N N -2.407 -44.282 2.173  0.929  -1.756 1.074  C18 A1IVQ 18 
A1IVQ C19 C19 C 0 1 N N N N N N -3.229 -45.273 1.285  2.040  -2.809 1.065  C19 A1IVQ 19 
A1IVQ C27 C20 C 0 1 Y N N N N N -4.336 -46.249 6.480  5.206  1.288  1.406  C27 A1IVQ 20 
A1IVQ C29 C21 C 0 1 Y N N N N N -5.792 -44.824 7.609  6.887  2.365  0.378  C29 A1IVQ 21 
A1IVQ C30 C22 C 0 1 Y N N N N N -5.992 -44.671 6.194  6.567  1.252  -0.416 C30 A1IVQ 22 
A1IVQ C31 C23 C 0 1 Y N N N N N -6.996 -43.710 5.788  7.269  1.010  -1.594 C31 A1IVQ 23 
A1IVQ C32 C24 C 0 1 Y N N N N N -7.731 -42.976 6.716  8.278  1.867  -1.975 C32 A1IVQ 24 
A1IVQ C33 C25 C 0 1 Y N N N N N -7.496 -43.166 8.133  8.595  2.967  -1.192 C33 A1IVQ 25 
A1IVQ C34 C26 C 0 1 Y N N N N N -6.545 -44.073 8.565  7.908  3.219  -0.024 C34 A1IVQ 26 
A1IVQ C35 C27 C 0 1 N N N N N N 6.093  -34.231 2.114  -6.922 3.894  1.356  C35 A1IVQ 27 
A1IVQ N13 N1  N 0 1 N N N N N N 0.923  -41.247 -0.242 -3.117 -2.345 -1.095 N13 A1IVQ 28 
A1IVQ N16 N2  N 0 1 N N N N N N -1.720 -42.997 0.042  -0.725 -3.506 1.526  N16 A1IVQ 29 
A1IVQ N28 N3  N 0 1 Y N N N N N -4.784 -45.797 7.779  6.042  2.351  1.469  N28 A1IVQ 30 
A1IVQ O11 O1  O 0 1 N N N N N N 0.074  -39.756 -2.179 -5.470 -2.449 -0.359 O11 A1IVQ 31 
A1IVQ O12 O2  O 0 1 N N N N N N -0.745 -39.251 -0.030 -4.901 -1.713 -2.679 O12 A1IVQ 32 
A1IVQ O23 O3  O 0 1 N N N N N N -3.959 -46.656 3.381  3.776  -1.170 0.587  O23 A1IVQ 33 
A1IVQ O25 O4  O 0 1 N N N N N N -5.539 -45.052 3.200  5.110  -1.207 -1.189 O25 A1IVQ 34 
A1IVQ S10 S1  S 0 1 N N N N N N 0.345  -39.707 -0.803 -4.649 -1.745 -1.281 S10 A1IVQ 35 
A1IVQ H1  H1  H 0 1 N N N N N N -0.124 -44.415 -0.091 -1.593 -4.361 -0.185 H1  A1IVQ 36 
A1IVQ H2  H2  H 0 1 N N N N N N 0.114  -43.124 1.135  -0.567 -2.938 -0.490 H2  A1IVQ 37 
A1IVQ H3  H3  H 0 1 N N N N N N -1.439 -42.374 2.063  0.186  -2.334 3.013  H3  A1IVQ 38 
A1IVQ H4  H4  H 0 1 N N N N N N -3.147 -42.385 1.505  -0.998 -1.477 1.997  H4  A1IVQ 39 
A1IVQ H5  H5  H 0 1 N N N N N N -3.078 -46.126 -0.697 2.233  -4.916 0.648  H5  A1IVQ 40 
A1IVQ H6  H6  H 0 1 N N N N N N -1.502 -45.859 0.122  1.077  -4.061 -0.402 H6  A1IVQ 41 
A1IVQ H7  H7  H 0 1 N N N N N N -1.741 -44.273 -1.666 -0.115 -5.493 1.228  H7  A1IVQ 42 
A1IVQ H8  H8  H 0 1 N N N N N N -3.362 -43.779 -1.071 0.695  -4.649 2.569  H8  A1IVQ 43 
A1IVQ H9  H9  H 0 1 N N N N N N -4.176 -47.256 1.391  3.887  -3.174 0.018  H9  A1IVQ 44 
A1IVQ H10 H10 H 0 1 N N N N N N -2.488 -47.215 2.006  2.710  -2.192 -0.887 H10 A1IVQ 45 
A1IVQ H11 H11 H 0 1 N N N N N N 3.883  -33.044 1.115  -5.561 6.216  1.790  H11 A1IVQ 46 
A1IVQ H12 H12 H 0 1 N N N N N N 3.486  -34.187 -0.212 -5.209 6.603  0.088  H12 A1IVQ 47 
A1IVQ H13 H13 H 0 1 N N N N N N 3.306  -34.701 1.499  -6.895 6.528  0.653  H13 A1IVQ 48 
A1IVQ H14 H14 H 0 1 N N N N N N 5.863  -34.026 0.015  -6.291 4.486  -0.617 H14 A1IVQ 49 
A1IVQ H15 H15 H 0 1 N N N N N N 6.065  -36.644 1.182  -3.846 4.564  -0.043 H15 A1IVQ 50 
A1IVQ H16 H16 H 0 1 N N N N N N 6.172  -36.137 -0.538 -4.252 4.040  1.609  H16 A1IVQ 51 
A1IVQ H17 H17 H 0 1 N N N N N N 3.588  -37.130 2.059  -4.094 3.048  -1.923 H17 A1IVQ 52 
A1IVQ H18 H18 H 0 1 N N N N N N 1.611  -38.482 1.598  -4.133 0.704  -2.675 H18 A1IVQ 53 
A1IVQ H19 H19 H 0 1 N N N N N N 2.564  -38.567 -2.554 -5.102 -0.551 1.284  H19 A1IVQ 54 
A1IVQ H20 H20 H 0 1 N N N N N N 4.571  -37.173 -2.123 -5.062 1.793  2.037  H20 A1IVQ 55 
A1IVQ H21 H21 H 0 1 N N N N N N -0.085 -42.325 -1.775 -3.276 -2.912 0.918  H21 A1IVQ 56 
A1IVQ H22 H22 H 0 1 N N N N N N 1.437  -43.080 -1.193 -2.250 -1.489 0.613  H22 A1IVQ 57 
A1IVQ H23 H23 H 0 1 N N N N N N -2.950 -44.118 3.116  0.541  -1.627 0.064  H23 A1IVQ 58 
A1IVQ H24 H24 H 0 1 N N N N N N -1.426 -44.730 2.388  1.328  -0.808 1.434  H24 A1IVQ 59 
A1IVQ H25 H25 H 0 1 N N N N N N -4.218 -44.829 1.097  2.454  -2.910 2.069  H25 A1IVQ 60 
A1IVQ H26 H26 H 0 1 N N N N N N -3.565 -46.986 6.313  4.449  1.049  2.139  H26 A1IVQ 61 
A1IVQ H27 H27 H 0 1 N N N N N N -7.180 -43.558 4.735  7.025  0.154  -2.205 H27 A1IVQ 62 
A1IVQ H28 H28 H 0 1 N N N N N N -8.474 -42.267 6.380  8.825  1.682  -2.888 H28 A1IVQ 63 
A1IVQ H29 H29 H 0 1 N N N N N N -8.065 -42.598 8.854  9.388  3.633  -1.500 H29 A1IVQ 64 
A1IVQ H30 H30 H 0 1 N N N N N N -6.372 -44.214 9.622  8.164  4.077  0.580  H30 A1IVQ 65 
A1IVQ H31 H31 H 0 1 N N N N N N 5.918  -33.170 2.345  -6.582 4.015  2.385  H31 A1IVQ 66 
A1IVQ H32 H32 H 0 1 N N N N N N 5.713  -34.853 2.938  -7.917 4.327  1.249  H32 A1IVQ 67 
A1IVQ H33 H33 H 0 1 N N N N N N 7.172  -34.406 1.990  -6.958 2.834  1.108  H33 A1IVQ 68 
A1IVQ H34 H34 H 0 1 N N N N N N 0.636  -41.321 0.713  -2.602 -2.610 -1.873 H34 A1IVQ 69 
A1IVQ H36 H36 H 0 1 N N N N N N -4.435 -46.122 8.658  6.048  3.009  2.182  H36 A1IVQ 70 
# 
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 
A1IVQ O11 S10 DOUB N N 1  
A1IVQ C08 C09 DOUB Y N 2  
A1IVQ C08 C07 SING Y N 3  
A1IVQ C09 C04 SING Y N 4  
A1IVQ C14 N13 SING N N 5  
A1IVQ C14 C15 SING N N 6  
A1IVQ S10 C07 SING N N 7  
A1IVQ S10 N13 SING N N 8  
A1IVQ S10 O12 DOUB N N 9  
A1IVQ C21 C20 SING N N 10 
A1IVQ C21 N16 SING N N 11 
A1IVQ C07 C06 DOUB Y N 12 
A1IVQ C20 C19 SING N N 13 
A1IVQ C04 C03 SING N N 14 
A1IVQ C04 C05 DOUB Y N 15 
A1IVQ N16 C15 SING N N 16 
A1IVQ N16 C17 SING N N 17 
A1IVQ C03 C02 SING N N 18 
A1IVQ C06 C05 SING Y N 19 
A1IVQ C01 C02 SING N N 20 
A1IVQ C02 C35 SING N N 21 
A1IVQ C19 C22 SING N N 22 
A1IVQ C19 C18 SING N N 23 
A1IVQ C17 C18 SING N N 24 
A1IVQ C22 O23 SING N N 25 
A1IVQ O25 C24 DOUB N N 26 
A1IVQ O23 C24 SING N N 27 
A1IVQ C24 C26 SING N N 28 
A1IVQ C26 C30 SING Y N 29 
A1IVQ C26 C27 DOUB Y N 30 
A1IVQ C31 C30 DOUB Y N 31 
A1IVQ C31 C32 SING Y N 32 
A1IVQ C30 C29 SING Y N 33 
A1IVQ C27 N28 SING Y N 34 
A1IVQ C32 C33 DOUB Y N 35 
A1IVQ C29 N28 SING Y N 36 
A1IVQ C29 C34 DOUB Y N 37 
A1IVQ C33 C34 SING Y N 38 
A1IVQ C15 H1  SING N N 39 
A1IVQ C15 H2  SING N N 40 
A1IVQ C17 H3  SING N N 41 
A1IVQ C17 H4  SING N N 42 
A1IVQ C20 H5  SING N N 43 
A1IVQ C20 H6  SING N N 44 
A1IVQ C21 H7  SING N N 45 
A1IVQ C21 H8  SING N N 46 
A1IVQ C22 H9  SING N N 47 
A1IVQ C22 H10 SING N N 48 
A1IVQ C01 H11 SING N N 49 
A1IVQ C01 H12 SING N N 50 
A1IVQ C01 H13 SING N N 51 
A1IVQ C02 H14 SING N N 52 
A1IVQ C03 H15 SING N N 53 
A1IVQ C03 H16 SING N N 54 
A1IVQ C05 H17 SING N N 55 
A1IVQ C06 H18 SING N N 56 
A1IVQ C08 H19 SING N N 57 
A1IVQ C09 H20 SING N N 58 
A1IVQ C14 H21 SING N N 59 
A1IVQ C14 H22 SING N N 60 
A1IVQ C18 H23 SING N N 61 
A1IVQ C18 H24 SING N N 62 
A1IVQ C19 H25 SING N N 63 
A1IVQ C27 H26 SING N N 64 
A1IVQ C31 H27 SING N N 65 
A1IVQ C32 H28 SING N N 66 
A1IVQ C33 H29 SING N N 67 
A1IVQ C34 H30 SING N N 68 
A1IVQ C35 H31 SING N N 69 
A1IVQ C35 H32 SING N N 70 
A1IVQ C35 H33 SING N N 71 
A1IVQ N13 H34 SING N N 72 
A1IVQ N28 H36 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 
A1IVQ InChI            InChI                1.06  "InChI=1S/C27H35N3O4S/c1-20(2)17-21-7-9-23(10-8-21)35(32,33)29-13-16-30-14-11-22(12-15-30)19-34-27(31)25-18-28-26-6-4-3-5-24(25)26/h3-10,18,20,22,28-29H,11-17,19H2,1-2H3" 
A1IVQ InChIKey         InChI                1.06  FLRZZCCPQCKZJL-UHFFFAOYSA-N                                                                                                                                                
A1IVQ SMILES_CANONICAL CACTVS               3.385 "CC(C)Cc1ccc(cc1)[S](=O)(=O)NCCN2CCC(CC2)COC(=O)c3c[nH]c4ccccc34"                                                                                                          
A1IVQ SMILES           CACTVS               3.385 "CC(C)Cc1ccc(cc1)[S](=O)(=O)NCCN2CCC(CC2)COC(=O)c3c[nH]c4ccccc34"                                                                                                          
A1IVQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Cc1ccc(cc1)S(=O)(=O)NCCN2CCC(CC2)COC(=O)c3c[nH]c4c3cccc4"                                                                                                            
A1IVQ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)Cc1ccc(cc1)S(=O)(=O)NCCN2CCC(CC2)COC(=O)c3c[nH]c4c3cccc4"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IVQ 
_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        "[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IVQ "Create component" 2024-12-03 PDBE 
A1IVQ "Initial release"  2025-07-30 RCSB 
# 
