data_J8I
# 
_chem_comp.id                                    J8I 
_chem_comp.name                                  "~{N}-phenyl-~{N}-[1-[2-(4-sulfamoylphenyl)ethyl]piperidin-4-yl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H29 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                     2023-08-07 
_chem_comp.pdbx_modified_date                    2023-09-15 
_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                        415.549 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J8I 
_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        8Q3U 
_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 
J8I C1  C1  C 0 1 Y N N 15.810 26.325 7.180  5.991  0.013  0.180  C1  J8I 1  
J8I C2  C2  C 0 1 Y N N 15.467 26.778 5.902  5.197  0.879  0.908  C2  J8I 2  
J8I C3  C3  C 0 1 Y N N 15.933 26.097 4.793  3.845  0.629  1.045  C3  J8I 3  
J8I C4  C4  C 0 1 Y N N 16.720 24.969 4.904  3.286  -0.488 0.453  C4  J8I 4  
J8I C6  C5  C 0 1 Y N N 16.629 25.205 7.290  5.432  -1.105 -0.411 C6  J8I 5  
J8I C8  C6  C 0 1 N N N 18.539 24.699 3.301  1.049  -0.091 -0.541 C8  J8I 6  
J8I C10 C7  C 0 1 N N N 19.726 22.126 0.888  -2.382 -0.133 1.011  C10 J8I 7  
J8I C11 C8  C 0 1 N N N 21.187 22.557 0.724  -3.198 0.285  -0.215 C11 J8I 8  
J8I C12 C9  C 0 1 N N N 21.710 23.424 1.796  -2.591 -0.359 -1.465 C12 J8I 9  
J8I C13 C10 C 0 1 N N N 20.658 24.452 2.152  -1.126 0.065  -1.592 C13 J8I 10 
J8I C14 C11 C 0 1 N N N 22.151 21.445 -1.264 -4.859 -1.480 0.036  C14 J8I 11 
J8I C15 C12 C 0 1 N N N 23.056 20.444 -1.899 -6.291 -1.947 0.102  C15 J8I 12 
J8I C16 C13 C 0 1 N N N 22.984 20.505 -3.438 -6.324 -3.469 0.257  C16 J8I 13 
J8I C17 C14 C 0 1 Y N N 22.989 20.806 0.912  -5.620 0.774  -0.003 C17 J8I 14 
J8I C18 C15 C 0 1 Y N N 22.734 19.447 1.089  -5.944 1.519  -1.129 C18 J8I 15 
J8I C19 C16 C 0 1 Y N N 23.575 18.712 1.899  -6.964 2.448  -1.071 C19 J8I 16 
J8I N1  N1  N 0 1 N N N 14.637 26.074 9.576  7.899  1.266  -1.357 N1  J8I 17 
J8I C5  C17 C 0 1 Y N N 17.067 24.513 6.177  4.079  -1.355 -0.275 C5  J8I 18 
J8I S1  S1  S 0 1 N N N 15.222 27.151 8.613  7.714  0.336  0.001  S1  J8I 19 
J8I O1  O1  O 0 1 N N N 16.391 27.771 9.206  8.085  1.155  1.101  O1  J8I 20 
J8I O2  O2  O 0 1 N N N 14.173 28.012 8.147  8.329  -0.913 -0.282 O2  J8I 21 
J8I C7  C18 C 0 1 N N N 17.197 24.216 3.693  1.811  -0.762 0.603  C7  J8I 22 
J8I N2  N2  N 0 1 N N N 19.400 23.822 2.508  -0.388 -0.358 -0.395 N2  J8I 23 
J8I C9  C19 C 0 1 N N N 18.796 23.204 1.381  -0.923 0.284  0.813  C9  J8I 24 
J8I N3  N3  N 0 1 N N N 22.117 21.576 0.106  -4.583 -0.164 -0.057 N3  J8I 25 
J8I O3  O3  O 0 1 N N N 21.451 22.179 -1.997 -3.955 -2.288 0.068  O3  J8I 26 
J8I C20 C20 C 0 1 Y N N 24.649 19.325 2.520  -7.663 2.636  0.107  C20 J8I 27 
J8I C21 C21 C 0 1 Y N N 24.906 20.671 2.356  -7.344 1.896  1.230  C21 J8I 28 
J8I C22 C22 C 0 1 Y N N 24.090 21.412 1.525  -6.325 0.965  1.178  C22 J8I 29 
J8I H2  H1  H 0 1 N N N 14.844 27.652 5.783  5.634  1.752  1.371  H2  J8I 30 
J8I H3  H2  H 0 1 N N N 15.673 26.459 3.809  3.225  1.306  1.614  H3  J8I 31 
J8I H6  H3  H 0 1 N N N 16.930 24.868 8.271  6.051  -1.779 -0.984 H6  J8I 32 
J8I H82 H4  H 0 1 N N N 19.082 24.933 4.229  1.224  0.985  -0.511 H82 J8I 33 
J8I H81 H5  H 0 1 N N N 18.393 25.621 2.719  1.398  -0.489 -1.493 H81 J8I 34 
J8I H94 H6  H 0 1 N N N 19.360 21.781 -0.090 -2.783 0.356  1.899  H94 J8I 35 
J8I H10 H7  H 0 1 N N N 19.694 21.293 1.606  -2.437 -1.214 1.135  H10 J8I 36 
J8I H11 H8  H 0 1 N N N 21.086 23.284 -0.095 -3.174 1.370  -0.316 H11 J8I 37 
J8I H12 H9  H 0 1 N N N 21.946 22.815 2.681  -2.650 -1.444 -1.381 H12 J8I 38 
J8I H95 H10 H 0 1 N N N 22.621 23.933 1.448  -3.142 -0.031 -2.347 H95 J8I 39 
J8I H13 H11 H 0 1 N N N 21.014 25.047 3.006  -0.687 -0.403 -2.473 H13 J8I 40 
J8I H93 H12 H 0 1 N N N 20.495 25.112 1.287  -1.069 1.149  -1.690 H93 J8I 41 
J8I H96 H13 H 0 1 N N N 22.762 19.437 -1.568 -6.785 -1.484 0.955  H96 J8I 42 
J8I H15 H14 H 0 1 N N N 24.090 20.647 -1.582 -6.807 -1.664 -0.816 H15 J8I 43 
J8I H16 H15 H 0 1 N N N 23.663 19.754 -3.867 -5.829 -3.932 -0.597 H16 J8I 44 
J8I H97 H16 H 0 1 N N N 21.955 20.298 -3.765 -5.807 -3.752 1.174  H97 J8I 45 
J8I H98 H17 H 0 1 N N N 23.282 21.507 -3.779 -7.359 -3.806 0.304  H98 J8I 46 
J8I H18 H18 H 0 1 N N N 21.893 18.978 0.601  -5.398 1.373  -2.049 H18 J8I 47 
J8I H19 H19 H 0 1 N N N 23.395 17.658 2.048  -7.216 3.029  -1.946 H19 J8I 48 
J8I H1  H20 H 0 1 N N N 14.293 26.518 10.404 7.122  1.523  -1.879 H1  J8I 49 
J8I H14 H21 H 0 1 N N N 13.888 25.592 9.121  8.784  1.553  -1.631 H14 J8I 50 
J8I H5  H22 H 0 1 N N N 17.673 23.626 6.291  3.642  -2.228 -0.737 H5  J8I 51 
J8I H72 H23 H 0 1 N N N 16.494 24.376 2.862  1.637  -1.838 0.574  H72 J8I 52 
J8I H71 H24 H 0 1 N N N 17.249 23.142 3.927  1.463  -0.364 1.556  H71 J8I 53 
J8I H92 H26 H 0 1 N N N 18.635 23.949 0.588  -0.866 1.367  0.704  H92 J8I 54 
J8I H91 H27 H 0 1 N N N 17.831 22.761 1.670  -0.336 -0.024 1.678  H91 J8I 55 
J8I H20 H28 H 0 1 N N N 25.301 18.736 3.148  -8.461 3.364  0.150  H20 J8I 56 
J8I H21 H29 H 0 1 N N N 25.733 21.138 2.870  -7.892 2.045  2.149  H21 J8I 57 
J8I H22 H30 H 0 1 N N N 24.301 22.456 1.349  -6.076 0.387  2.056  H22 J8I 58 
# 
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 
J8I C16 C15 SING N N 1  
J8I O3  C14 DOUB N N 2  
J8I C15 C14 SING N N 3  
J8I C14 N3  SING N N 4  
J8I N3  C11 SING N N 5  
J8I N3  C17 SING N N 6  
J8I C11 C10 SING N N 7  
J8I C11 C12 SING N N 8  
J8I C10 C9  SING N N 9  
J8I C17 C18 DOUB Y N 10 
J8I C17 C22 SING Y N 11 
J8I C18 C19 SING Y N 12 
J8I C9  N2  SING N N 13 
J8I C22 C21 DOUB Y N 14 
J8I C12 C13 SING N N 15 
J8I C19 C20 DOUB Y N 16 
J8I C13 N2  SING N N 17 
J8I C21 C20 SING Y N 18 
J8I N2  C8  SING N N 19 
J8I C8  C7  SING N N 20 
J8I C7  C4  SING N N 21 
J8I C3  C4  DOUB Y N 22 
J8I C3  C2  SING Y N 23 
J8I C4  C5  SING Y N 24 
J8I C2  C1  DOUB Y N 25 
J8I C5  C6  DOUB Y N 26 
J8I C1  C6  SING Y N 27 
J8I C1  S1  SING N N 28 
J8I O2  S1  DOUB N N 29 
J8I S1  O1  DOUB N N 30 
J8I S1  N1  SING N N 31 
J8I C2  H2  SING N N 32 
J8I C3  H3  SING N N 33 
J8I C6  H6  SING N N 34 
J8I C8  H82 SING N N 35 
J8I C8  H81 SING N N 36 
J8I C10 H94 SING N N 37 
J8I C10 H10 SING N N 38 
J8I C11 H11 SING N N 39 
J8I C12 H12 SING N N 40 
J8I C12 H95 SING N N 41 
J8I C13 H13 SING N N 42 
J8I C13 H93 SING N N 43 
J8I C15 H96 SING N N 44 
J8I C15 H15 SING N N 45 
J8I C16 H16 SING N N 46 
J8I C16 H97 SING N N 47 
J8I C16 H98 SING N N 48 
J8I C18 H18 SING N N 49 
J8I C19 H19 SING N N 50 
J8I N1  H1  SING N N 51 
J8I N1  H14 SING N N 52 
J8I C5  H5  SING N N 53 
J8I C7  H72 SING N N 54 
J8I C7  H71 SING N N 55 
J8I C9  H92 SING N N 56 
J8I C9  H91 SING N N 57 
J8I C20 H20 SING N N 58 
J8I C21 H21 SING N N 59 
J8I C22 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 
J8I InChI            InChI                1.06  "InChI=1S/C22H29N3O3S/c1-2-22(26)25(19-6-4-3-5-7-19)20-13-16-24(17-14-20)15-12-18-8-10-21(11-9-18)29(23,27)28/h3-11,20H,2,12-17H2,1H3,(H2,23,27,28)" 
J8I InChIKey         InChI                1.06  MEXZVHOUPRKREA-UHFFFAOYSA-N                                                                                                                          
J8I SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N(C1CCN(CC1)CCc2ccc(cc2)[S](N)(=O)=O)c3ccccc3"                                                                                               
J8I SMILES           CACTVS               3.385 "CCC(=O)N(C1CCN(CC1)CCc2ccc(cc2)[S](N)(=O)=O)c3ccccc3"                                                                                               
J8I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(c1ccccc1)C2CCN(CC2)CCc3ccc(cc3)S(=O)(=O)N"                                                                                                 
J8I SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(c1ccccc1)C2CCN(CC2)CCc3ccc(cc3)S(=O)(=O)N"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           J8I 
_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}-phenyl-~{N}-[1-[2-(4-sulfamoylphenyl)ethyl]piperidin-4-yl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
J8I "Create component" 2023-08-07 PDBE 
J8I "Initial release"  2023-09-20 RCSB 
# 
