data_A1H3W
# 
_chem_comp.id                                    A1H3W 
_chem_comp.name                                  "~{N}-[2-(5-phenylmethoxy-1~{H}-indol-3-yl)ethyl]methanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-08 
_chem_comp.pdbx_modified_date                    2025-02-14 
_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                        344.428 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H3W 
_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        8RXV 
_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 
A1H3W C13 C1  C 0 1 Y N N N N N 39.428 21.713 -19.471 0.419  -1.040 0.398  C13 A1H3W 1  
A1H3W C17 C2  C 0 1 Y N N N N N 38.269 18.853 -22.938 4.846  0.643  -0.145 C17 A1H3W 2  
A1H3W C20 C3  C 0 1 Y N N N N N 38.925 18.490 -25.705 6.467  2.846  0.261  C20 A1H3W 3  
A1H3W C21 C4  C 0 1 Y N N N N N 38.999 19.755 -25.074 6.352  1.882  1.245  C21 A1H3W 4  
A1H3W C22 C5  C 0 1 Y N N N N N 38.679 19.917 -23.720 5.541  0.780  1.042  C22 A1H3W 5  
A1H3W C24 C6  C 0 1 Y N N N N N 41.414 19.684 -19.635 1.146  -3.486 -0.728 C24 A1H3W 6  
A1H3W C01 C7  C 0 1 N N N N N N 37.843 27.990 -17.268 -5.630 1.586  -1.474 C01 A1H3W 7  
A1H3W C06 C8  C 0 1 N N N N N N 39.652 24.819 -18.480 -3.349 -0.173 0.134  C06 A1H3W 8  
A1H3W C07 C9  C 0 1 N N N N N N 40.753 24.265 -17.554 -2.813 -1.103 1.224  C07 A1H3W 9  
A1H3W C08 C10 C 0 1 Y N N N N N 41.284 22.957 -17.998 -1.952 -2.169 0.597  C08 A1H3W 10 
A1H3W C09 C11 C 0 1 Y N N N N N 42.564 22.508 -17.654 -2.343 -3.401 0.235  C09 A1H3W 11 
A1H3W C11 C12 C 0 1 Y N N N N N 41.641 20.854 -18.914 -0.162 -3.291 -0.298 C11 A1H3W 12 
A1H3W C12 C13 C 0 1 Y N N N N N 40.663 21.906 -18.819 -0.530 -2.056 0.265  C12 A1H3W 13 
A1H3W C14 C14 C 0 1 Y N N N N N 39.220 20.529 -20.177 1.714  -1.255 -0.030 C14 A1H3W 14 
A1H3W C16 C15 C 0 1 N N N N N N 37.896 18.970 -21.449 3.963  -0.558 -0.366 C16 A1H3W 15 
A1H3W C18 C16 C 0 1 Y N N N N N 38.197 17.604 -23.579 4.957  1.610  -1.127 C18 A1H3W 16 
A1H3W C19 C17 C 0 1 Y N N N N N 38.510 17.412 -24.924 5.767  2.711  -0.924 C19 A1H3W 17 
A1H3W C23 C18 C 0 1 Y N N N N N 40.206 19.529 -20.263 2.073  -2.477 -0.592 C23 A1H3W 18 
A1H3W N05 N1  N 0 1 N N N N N N 38.576 25.552 -17.798 -4.187 0.863  0.745  N05 A1H3W 19 
A1H3W N10 N2  N 0 1 Y N N N N N 42.785 21.232 -18.195 -1.288 -4.087 -0.301 N10 A1H3W 20 
A1H3W O03 O1  O 0 1 N N N N N N 36.457 26.512 -18.772 -3.359 2.697  -0.623 O03 A1H3W 21 
A1H3W O04 O2  O 0 1 N N N N N N 38.637 27.237 -19.612 -5.374 2.987  0.782  O04 A1H3W 22 
A1H3W O15 O3  O 0 1 N N N N N N 38.039 20.302 -20.830 2.642  -0.269 0.097  O15 A1H3W 23 
A1H3W S02 S1  S 0 1 N N N N N N 37.832 26.821 -18.496 -4.597 2.213  -0.122 S02 A1H3W 24 
A1H3W H1  H1  H 0 1 N N N N N N 38.657 22.468 -19.424 0.140  -0.090 0.829  H1  A1H3W 25 
A1H3W H2  H2  H 0 1 N N N N N N 39.179 18.365 -26.747 7.100  3.706  0.419  H2  A1H3W 26 
A1H3W H3  H3  H 0 1 N N N N N N 39.309 20.615 -25.650 6.898  1.987  2.170  H3  A1H3W 27 
A1H3W H4  H4  H 0 1 N N N N N N 38.754 20.898 -23.275 5.451  0.028  1.811  H4  A1H3W 28 
A1H3W H5  H5  H 0 1 N N N N N N 42.172 18.917 -19.698 1.437  -4.432 -1.161 H5  A1H3W 29 
A1H3W H6  H6  H 0 1 N N N N N N 37.221 27.647 -16.429 -5.056 0.878  -2.072 H6  A1H3W 30 
A1H3W H7  H7  H 0 1 N N N N N N 38.875 28.146 -16.920 -6.506 1.086  -1.061 H7  A1H3W 31 
A1H3W H8  H8  H 0 1 N N N N N N 37.441 28.936 -17.659 -5.949 2.417  -2.103 H8  A1H3W 32 
A1H3W H9  H9  H 0 1 N N N N N N 39.200 23.972 -19.017 -2.515 0.295  -0.387 H9  A1H3W 33 
A1H3W H10 H10 H 0 1 N N N N N N 40.125 25.501 -19.202 -3.944 -0.749 -0.575 H10 A1H3W 34 
A1H3W H11 H11 H 0 1 N N N N N N 41.582 24.987 -17.525 -2.219 -0.527 1.934  H11 A1H3W 35 
A1H3W H12 H12 H 0 1 N N N N N N 40.334 24.148 -16.544 -3.648 -1.571 1.746  H12 A1H3W 36 
A1H3W H13 H13 H 0 1 N N N N N N 43.276 23.061 -17.060 -3.343 -3.793 0.351  H13 A1H3W 37 
A1H3W H14 H14 H 0 1 N N N N N N 36.844 18.666 -21.345 3.931  -0.795 -1.429 H14 A1H3W 38 
A1H3W H15 H15 H 0 1 N N N N N N 38.537 18.273 -20.890 4.363  -1.409 0.185  H15 A1H3W 39 
A1H3W H16 H16 H 0 1 N N N N N N 37.883 16.749 -22.999 4.410  1.504  -2.052 H16 A1H3W 40 
A1H3W H17 H17 H 0 1 N N N N N N 38.431 16.428 -25.361 5.858  3.464  -1.693 H17 A1H3W 41 
A1H3W H18 H18 H 0 1 N N N N N N 40.009 18.631 -20.829 3.089  -2.635 -0.923 H18 A1H3W 42 
A1H3W H19 H19 H 0 1 N N N N N N 38.965 25.890 -16.941 -4.500 0.758  1.657  H19 A1H3W 43 
A1H3W H20 H20 H 0 1 N N N N N N 43.616 20.686 -18.087 -1.329 -4.994 -0.642 H20 A1H3W 44 
# 
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 
A1H3W C20 C21 DOUB Y N 1  
A1H3W C20 C19 SING Y N 2  
A1H3W C21 C22 SING Y N 3  
A1H3W C19 C18 DOUB Y N 4  
A1H3W C22 C17 DOUB Y N 5  
A1H3W C18 C17 SING Y N 6  
A1H3W C17 C16 SING N N 7  
A1H3W C16 O15 SING N N 8  
A1H3W O15 C14 SING N N 9  
A1H3W C23 C14 DOUB Y N 10 
A1H3W C23 C24 SING Y N 11 
A1H3W C14 C13 SING Y N 12 
A1H3W C24 C11 DOUB Y N 13 
A1H3W O04 S02 DOUB N N 14 
A1H3W C13 C12 DOUB Y N 15 
A1H3W C11 C12 SING Y N 16 
A1H3W C11 N10 SING Y N 17 
A1H3W C12 C08 SING Y N 18 
A1H3W O03 S02 DOUB N N 19 
A1H3W S02 N05 SING N N 20 
A1H3W S02 C01 SING N N 21 
A1H3W C06 N05 SING N N 22 
A1H3W C06 C07 SING N N 23 
A1H3W N10 C09 SING Y N 24 
A1H3W C08 C09 DOUB Y N 25 
A1H3W C08 C07 SING N N 26 
A1H3W C13 H1  SING N N 27 
A1H3W C20 H2  SING N N 28 
A1H3W C21 H3  SING N N 29 
A1H3W C22 H4  SING N N 30 
A1H3W C24 H5  SING N N 31 
A1H3W C01 H6  SING N N 32 
A1H3W C01 H7  SING N N 33 
A1H3W C01 H8  SING N N 34 
A1H3W C06 H9  SING N N 35 
A1H3W C06 H10 SING N N 36 
A1H3W C07 H11 SING N N 37 
A1H3W C07 H12 SING N N 38 
A1H3W C09 H13 SING N N 39 
A1H3W C16 H14 SING N N 40 
A1H3W C16 H15 SING N N 41 
A1H3W C18 H16 SING N N 42 
A1H3W C19 H17 SING N N 43 
A1H3W C23 H18 SING N N 44 
A1H3W N05 H19 SING N N 45 
A1H3W N10 H20 SING N N 46 
# 
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 
A1H3W InChI            InChI                1.06  "InChI=1S/C18H20N2O3S/c1-24(21,22)20-10-9-15-12-19-18-8-7-16(11-17(15)18)23-13-14-5-3-2-4-6-14/h2-8,11-12,19-20H,9-10,13H2,1H3" 
A1H3W InChIKey         InChI                1.06  AYASNDYDEFBIMX-UHFFFAOYSA-N                                                                                                     
A1H3W SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12"                                                                                   
A1H3W SMILES           CACTVS               3.385 "C[S](=O)(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12"                                                                                   
A1H3W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)NCCc1c[nH]c2c1cc(cc2)OCc3ccccc3"                                                                                     
A1H3W SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)NCCc1c[nH]c2c1cc(cc2)OCc3ccccc3"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1H3W 
_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-(5-phenylmethoxy-1~{H}-indol-3-yl)ethyl]methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H3W "Create component" 2024-02-08 PDBE 
A1H3W "Initial release"  2025-02-19 RCSB 
# 
