data_A1JC3
# 
_chem_comp.id                                    A1JC3 
_chem_comp.name                                  "N-(2-methoxyethyl)-N-[[(3R)-1-(phenylmethyl)piperidin-3-yl]methyl]naphthalene-2-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H32 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-([(3R)-1-benzylpiperidin-3-yl]methyl)-N-(2-methoxyethyl)naphthalene-2-sulfonamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-10 
_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                        452.609 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JC3 
_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        9R3B 
_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 
A1JC3 C10 C1  C 0 1 N N N N N N 20.880 43.035 42.485 -4.421 1.376  0.256  C10 A1JC3 1  
A1JC3 C13 C2  C 0 1 Y N N N N N 23.265 41.406 42.163 -6.307 -0.804 0.754  C13 A1JC3 2  
A1JC3 C15 C3  C 0 1 Y N N N N N 24.387 41.057 44.296 -8.467 0.071  0.205  C15 A1JC3 3  
A1JC3 C17 C4  C 0 1 Y N N N N N 23.251 39.200 43.210 -7.800 -2.076 -0.619 C17 A1JC3 4  
A1JC3 C24 C5  C 0 1 Y N N N N N 14.625 42.553 39.672 2.856  -1.860 0.226  C24 A1JC3 5  
A1JC3 C26 C6  C 0 1 Y N N N N N 14.376 40.845 41.426 5.206  -1.647 0.615  C26 A1JC3 6  
A1JC3 C28 C7  C 0 1 Y N N N N N 14.159 39.133 43.187 7.557  -1.416 0.988  C28 A1JC3 7  
A1JC3 C01 C8  C 0 1 N N N N N N 18.904 46.904 35.356 3.999  2.408  1.729  C01 A1JC3 8  
A1JC3 O02 O1  O 0 1 N N N N N N 18.171 46.144 36.271 3.128  2.069  0.647  O02 A1JC3 9  
A1JC3 C03 C9  C 0 1 N N N N N N 17.757 46.799 37.441 1.873  2.751  0.676  C03 A1JC3 10 
A1JC3 C04 C10 C 0 1 N N N N N N 16.858 45.819 38.294 1.027  2.313  -0.521 C04 A1JC3 11 
A1JC3 N05 N1  N 0 1 N N N N N N 17.558 44.468 38.555 0.699  0.891  -0.394 N05 A1JC3 12 
A1JC3 C06 C11 C 0 1 N N N N N N 18.946 44.578 38.917 -0.255 0.448  0.626  C06 A1JC3 13 
A1JC3 C07 C12 C 0 1 N N R N N N 19.396 43.611 40.024 -1.672 0.488  0.051  C07 A1JC3 14 
A1JC3 C08 C13 C 0 1 N N N N N N 18.861 44.119 41.385 -2.048 1.934  -0.283 C08 A1JC3 15 
A1JC3 C09 C14 C 0 1 N N N N N N 19.397 43.256 42.544 -3.488 1.972  -0.801 C09 A1JC3 16 
A1JC3 N11 N2  N 0 1 N N N N N N 21.270 42.513 41.115 -4.021 -0.008 0.540  N11 A1JC3 17 
A1JC3 C12 C15 C 0 1 N N N N N N 22.823 42.311 41.068 -4.977 -0.656 1.447  C12 A1JC3 18 
A1JC3 C14 C16 C 0 1 Y N N N N N 24.010 41.895 43.246 -7.249 0.204  0.846  C14 A1JC3 19 
A1JC3 C16 C17 C 0 1 Y N N N N N 24.004 39.696 44.272 -8.742 -1.069 -0.527 C16 A1JC3 20 
A1JC3 C18 C18 C 0 1 Y N N N N N 22.887 40.050 42.172 -6.582 -1.943 0.022  C18 A1JC3 21 
A1JC3 C19 C19 C 0 1 N N N N N N 20.873 43.497 40.104 -2.658 -0.065 1.084  C19 A1JC3 22 
A1JC3 S20 S1  S 0 1 N N N N N N 16.949 42.971 38.001 1.405  -0.215 -1.403 S20 A1JC3 23 
A1JC3 O21 O2  O 0 1 N N N N N N 16.064 43.278 36.956 0.537  -1.339 -1.437 O21 A1JC3 24 
A1JC3 O22 O3  O 0 1 N N N N N N 18.038 42.111 37.650 1.799  0.498  -2.568 O22 A1JC3 25 
A1JC3 C23 C20 C 0 1 Y N N N N N 15.966 42.160 39.342 2.890  -0.757 -0.625 C23 A1JC3 26 
A1JC3 C25 C21 C 0 1 Y N N N N N 13.885 41.947 40.637 3.986  -2.304 0.843  C25 A1JC3 27 
A1JC3 C27 C22 C 0 1 Y N N N N N 13.636 40.167 42.479 6.393  -2.077 1.233  C27 A1JC3 28 
A1JC3 C29 C23 C 0 1 Y N N N N N 15.473 38.686 42.892 7.593  -0.317 0.132  C29 A1JC3 29 
A1JC3 C30 C24 C 0 1 Y N N N N N 16.195 39.304 41.922 6.459  0.142  -0.465 C30 A1JC3 30 
A1JC3 C31 C25 C 0 1 Y N N N N N 15.704 40.412 41.140 5.240  -0.522 -0.246 C31 A1JC3 31 
A1JC3 C32 C26 C 0 1 Y N N N N N 16.434 41.111 40.084 4.054  -0.092 -0.865 C32 A1JC3 32 
A1JC3 H1  H1  H 0 1 N N N N N N 21.170 42.301 43.251 -4.359 1.967  1.169  H1  A1JC3 33 
A1JC3 H2  H2  H 0 1 N N N N N N 21.398 43.987 42.674 -5.446 1.388  -0.116 H2  A1JC3 34 
A1JC3 H3  H3  H 0 1 N N N N N N 24.967 41.445 45.121 -9.203 0.858  0.277  H3  A1JC3 35 
A1JC3 H4  H4  H 0 1 N N N N N N 22.952 38.162 43.193 -8.015 -2.967 -1.190 H4  A1JC3 36 
A1JC3 H5  H5  H 0 1 N N N N N N 14.182 43.372 39.125 1.919  -2.366 0.403  H5  A1JC3 37 
A1JC3 H6  H6  H 0 1 N N N N N N 13.582 38.656 43.965 8.468  -1.749 1.465  H6  A1JC3 38 
A1JC3 H7  H7  H 0 1 N N N N N N 19.167 46.281 34.488 4.930  1.848  1.635  H7  A1JC3 39 
A1JC3 H8  H8  H 0 1 N N N N N N 18.299 47.760 35.023 4.213  3.476  1.702  H8  A1JC3 40 
A1JC3 H9  H9  H 0 1 N N N N N N 19.823 47.270 35.837 3.518  2.157  2.674  H9  A1JC3 41 
A1JC3 H10 H10 H 0 1 N N N N N N 18.639 47.095 38.029 1.348  2.507  1.600  H10 A1JC3 42 
A1JC3 H11 H11 H 0 1 N N N N N N 17.176 47.694 37.175 2.043  3.826  0.628  H11 A1JC3 43 
A1JC3 H12 H12 H 0 1 N N N N N N 16.633 46.294 39.260 0.107  2.898  -0.549 H12 A1JC3 44 
A1JC3 H13 H13 H 0 1 N N N N N N 15.920 45.633 37.750 1.589  2.476  -1.441 H13 A1JC3 45 
A1JC3 H14 H14 H 0 1 N N N N N N 19.551 44.379 38.020 -0.014 -0.571 0.930  H14 A1JC3 46 
A1JC3 H15 H15 H 0 1 N N N N N N 19.130 45.606 39.263 -0.195 1.109  1.491  H15 A1JC3 47 
A1JC3 H16 H16 H 0 1 N N N N N N 18.963 42.620 39.825 -1.715 -0.119 -0.853 H16 A1JC3 48 
A1JC3 H17 H17 H 0 1 N N N N N N 19.183 45.160 41.533 -1.967 2.548  0.614  H17 A1JC3 49 
A1JC3 H18 H18 H 0 1 N N N N N N 17.762 44.073 41.380 -1.375 2.317  -1.050 H18 A1JC3 50 
A1JC3 H19 H19 H 0 1 N N N N N N 19.157 43.758 43.493 -3.560 1.389  -1.720 H19 A1JC3 51 
A1JC3 H20 H20 H 0 1 N N N N N N 18.897 42.277 42.510 -3.776 3.004  -1.001 H20 A1JC3 52 
A1JC3 H22 H22 H 0 1 N N N N N N 23.101 41.870 40.100 -5.099 -0.047 2.343  H22 A1JC3 53 
A1JC3 H23 H23 H 0 1 N N N N N N 23.318 43.286 41.183 -4.602 -1.641 1.727  H23 A1JC3 54 
A1JC3 H24 H24 H 0 1 N N N N N N 24.296 42.936 43.268 -7.034 1.094  1.418  H24 A1JC3 55 
A1JC3 H25 H25 H 0 1 N N N N N N 24.296 39.040 45.079 -9.694 -1.172 -1.027 H25 A1JC3 56 
A1JC3 H26 H26 H 0 1 N N N N N N 22.300 39.661 41.353 -5.845 -2.730 -0.050 H26 A1JC3 57 
A1JC3 H27 H27 H 0 1 N N N N N N 21.263 43.184 39.124 -2.401 -1.099 1.313  H27 A1JC3 58 
A1JC3 H28 H28 H 0 1 N N N N N N 21.295 44.477 40.371 -2.604 0.533  1.993  H28 A1JC3 59 
A1JC3 H29 H29 H 0 1 N N N N N N 12.884 42.307 40.821 3.943  -3.157 1.504  H29 A1JC3 60 
A1JC3 H30 H30 H 0 1 N N N N N N 12.633 40.498 42.706 6.381  -2.927 1.899  H30 A1JC3 61 
A1JC3 H31 H31 H 0 1 N N N N N N 15.898 37.856 43.438 8.530  0.190  -0.045 H31 A1JC3 62 
A1JC3 H32 H32 H 0 1 N N N N N N 17.194 38.945 41.725 6.502  0.995  -1.127 H32 A1JC3 63 
A1JC3 H33 H33 H 0 1 N N N N N N 17.435 40.767 39.870 4.065  0.761  -1.527 H33 A1JC3 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 
A1JC3 C01 O02 SING N N 1  
A1JC3 O02 C03 SING N N 2  
A1JC3 O21 S20 DOUB N N 3  
A1JC3 C03 C04 SING N N 4  
A1JC3 O22 S20 DOUB N N 5  
A1JC3 S20 N05 SING N N 6  
A1JC3 S20 C23 SING N N 7  
A1JC3 C04 N05 SING N N 8  
A1JC3 N05 C06 SING N N 9  
A1JC3 C06 C07 SING N N 10 
A1JC3 C23 C24 DOUB Y N 11 
A1JC3 C23 C32 SING Y N 12 
A1JC3 C24 C25 SING Y N 13 
A1JC3 C07 C19 SING N N 14 
A1JC3 C07 C08 SING N N 15 
A1JC3 C32 C31 DOUB Y N 16 
A1JC3 C19 N11 SING N N 17 
A1JC3 C25 C26 DOUB Y N 18 
A1JC3 C12 N11 SING N N 19 
A1JC3 C12 C13 SING N N 20 
A1JC3 N11 C10 SING N N 21 
A1JC3 C31 C26 SING Y N 22 
A1JC3 C31 C30 SING Y N 23 
A1JC3 C08 C09 SING N N 24 
A1JC3 C26 C27 SING Y N 25 
A1JC3 C30 C29 DOUB Y N 26 
A1JC3 C13 C18 DOUB Y N 27 
A1JC3 C13 C14 SING Y N 28 
A1JC3 C18 C17 SING Y N 29 
A1JC3 C27 C28 DOUB Y N 30 
A1JC3 C10 C09 SING N N 31 
A1JC3 C29 C28 SING Y N 32 
A1JC3 C17 C16 DOUB Y N 33 
A1JC3 C14 C15 DOUB Y N 34 
A1JC3 C16 C15 SING Y N 35 
A1JC3 C10 H1  SING N N 36 
A1JC3 C10 H2  SING N N 37 
A1JC3 C15 H3  SING N N 38 
A1JC3 C17 H4  SING N N 39 
A1JC3 C24 H5  SING N N 40 
A1JC3 C28 H6  SING N N 41 
A1JC3 C01 H7  SING N N 42 
A1JC3 C01 H8  SING N N 43 
A1JC3 C01 H9  SING N N 44 
A1JC3 C03 H10 SING N N 45 
A1JC3 C03 H11 SING N N 46 
A1JC3 C04 H12 SING N N 47 
A1JC3 C04 H13 SING N N 48 
A1JC3 C06 H14 SING N N 49 
A1JC3 C06 H15 SING N N 50 
A1JC3 C07 H16 SING N N 51 
A1JC3 C08 H17 SING N N 52 
A1JC3 C08 H18 SING N N 53 
A1JC3 C09 H19 SING N N 54 
A1JC3 C09 H20 SING N N 55 
A1JC3 C12 H22 SING N N 56 
A1JC3 C12 H23 SING N N 57 
A1JC3 C14 H24 SING N N 58 
A1JC3 C16 H25 SING N N 59 
A1JC3 C18 H26 SING N N 60 
A1JC3 C19 H27 SING N N 61 
A1JC3 C19 H28 SING N N 62 
A1JC3 C25 H29 SING N N 63 
A1JC3 C27 H30 SING N N 64 
A1JC3 C29 H31 SING N N 65 
A1JC3 C30 H32 SING N N 66 
A1JC3 C32 H33 SING N N 67 
# 
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 
A1JC3 InChI            InChI                1.06  "InChI=1S/C26H32N2O3S/c1-31-17-16-28(32(29,30)26-14-13-24-11-5-6-12-25(24)18-26)21-23-10-7-15-27(20-23)19-22-8-3-2-4-9-22/h2-6,8-9,11-14,18,23H,7,10,15-17,19-21H2,1H3/t23-/m1/s1" 
A1JC3 InChIKey         InChI                1.06  NIHBOOKOQZGYSF-HSZRJFAPSA-N                                                                                                                                                        
A1JC3 SMILES_CANONICAL CACTVS               3.385 "COCCN(C[C@@H]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3"                                                                                                                        
A1JC3 SMILES           CACTVS               3.385 "COCCN(C[CH]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3"                                                                                                                          
A1JC3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCCN(C[C@@H]1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3"                                                                                                                          
A1JC3 SMILES           "OpenEye OEToolkits" 2.0.7 "COCCN(CC1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1JC3 
_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}-(2-methoxyethyl)-~{N}-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]naphthalene-2-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JC3 "Create component" 2025-05-10 PDBE 
A1JC3 "Initial release"  2025-07-30 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JC3 
_pdbx_chem_comp_synonyms.name         "N-([(3R)-1-benzylpiperidin-3-yl]methyl)-N-(2-methoxyethyl)naphthalene-2-sulfonamide" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
