data_A1ES4
# 
_chem_comp.id                                    A1ES4 
_chem_comp.name                                  "(2~{S})-1-(1~{H}-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-07 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        248.321 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ES4 
_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        9VNF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1ES4 C1  C1  C 0 1 N N N N N N 146.122 154.202 182.688 6.538  -0.558 0.989  C1  A1ES4 1  
A1ES4 C10 C2  C 0 1 Y N N N N N 136.817 152.520 179.393 -4.272 1.671  0.023  C10 A1ES4 2  
A1ES4 C11 C3  C 0 1 Y N N N N N 137.280 152.624 180.700 -4.268 0.279  0.044  C11 A1ES4 3  
A1ES4 C12 C4  C 0 1 Y N N N N N 138.623 152.361 181.030 -3.043 -0.408 0.059  C12 A1ES4 4  
A1ES4 C13 C5  C 0 1 Y N N N N N 138.750 152.559 182.439 -3.377 -1.834 0.079  C13 A1ES4 5  
A1ES4 C14 C6  C 0 1 Y N N N N N 137.524 152.925 182.898 -4.716 -1.923 0.076  C14 A1ES4 6  
A1ES4 C2  C7  C 0 1 N N N N N N 144.672 153.974 182.292 5.443  0.305  0.359  C2  A1ES4 7  
A1ES4 C3  C8  C 0 1 N N N N N N 144.089 155.176 181.568 5.890  0.763  -1.031 C3  A1ES4 8  
A1ES4 C4  C9  C 0 1 N N N N N N 143.188 152.595 180.933 3.027  0.392  0.217  C4  A1ES4 9  
A1ES4 C5  C10 C 0 1 N N S N N N 143.052 151.304 180.146 1.763  -0.461 0.094  C5  A1ES4 10 
A1ES4 C6  C11 C 0 1 N N N N N N 141.725 151.352 179.435 0.534  0.449  0.070  C6  A1ES4 11 
A1ES4 C7  C12 C 0 1 Y N N N N N 139.506 151.985 180.024 -1.839 0.308  0.052  C7  A1ES4 12 
A1ES4 C8  C13 C 0 1 Y N N N N N 139.058 151.881 178.729 -1.869 1.689  0.031  C8  A1ES4 13 
A1ES4 C9  C14 C 0 1 Y N N N N N 137.717 152.151 178.432 -3.082 2.364  0.011  C9  A1ES4 14 
A1ES4 N1  N1  N 0 1 N N N N N N 144.548 152.759 181.459 4.207  -0.482 0.241  N1  A1ES4 15 
A1ES4 N2  N2  N 0 1 Y N N N N N 136.632 152.967 181.861 -5.266 -0.669 0.056  N2  A1ES4 16 
A1ES4 O1  O1  O 0 1 N N N N N N 140.784 151.751 180.428 -0.651 -0.350 0.072  O1  A1ES4 17 
A1ES4 O2  O2  O 0 1 N N N N N N 144.082 151.220 179.182 1.817  -1.220 -1.116 O2  A1ES4 18 
A1ES4 H1  H1  H 0 1 N N N N N N 146.505 153.311 183.208 7.454  0.026  1.077  H1  A1ES4 19 
A1ES4 H2  H2  H 0 1 N N N N N N 146.724 154.387 181.786 6.219  -0.884 1.979  H2  A1ES4 20 
A1ES4 H3  H3  H 0 1 N N N N N N 146.187 155.073 183.357 6.721  -1.429 0.360  H3  A1ES4 21 
A1ES4 H16 H4  H 0 1 N N N N N N 135.785 152.723 179.146 -5.209 2.208  0.012  H16 A1ES4 22 
A1ES4 H17 H5  H 0 1 N N N N N N 139.648 152.441 183.027 -2.679 -2.658 0.094  H17 A1ES4 23 
A1ES4 H18 H6  H 0 1 N N N N N N 137.289 153.149 183.928 -5.277 -2.846 0.088  H18 A1ES4 24 
A1ES4 H4  H7  H 0 1 N N N N N N 144.091 153.822 183.214 5.260  1.176  0.987  H4  A1ES4 25 
A1ES4 H5  H8  H 0 1 N N N N N N 143.042 154.971 181.300 6.807  1.347  -0.943 H5  A1ES4 26 
A1ES4 H6  H9  H 0 1 N N N N N N 144.133 156.057 182.225 6.073  -0.108 -1.659 H6  A1ES4 27 
A1ES4 H7  H10 H 0 1 N N N N N N 144.670 155.371 180.654 5.110  1.378  -1.480 H7  A1ES4 28 
A1ES4 H10 H11 H 0 1 N N N N N N 142.479 152.579 181.773 3.093  1.070  -0.634 H10 A1ES4 29 
A1ES4 H9  H12 H 0 1 N N N N N N 142.955 153.443 180.273 2.986  0.971  1.140  H9  A1ES4 30 
A1ES4 H11 H13 H 0 1 N N N N N N 143.078 150.446 180.833 1.697  -1.138 0.945  H11 A1ES4 31 
A1ES4 H12 H14 H 0 1 N N N N N N 141.753 152.084 178.614 0.540  1.092  0.950  H12 A1ES4 32 
A1ES4 H13 H15 H 0 1 N N N N N N 141.466 150.361 179.034 0.555  1.065  -0.829 H13 A1ES4 33 
A1ES4 H14 H16 H 0 1 N N N N N N 139.739 151.592 177.942 -0.944 2.247  0.026  H14 A1ES4 34 
A1ES4 H15 H17 H 0 1 N N N N N N 137.382 152.065 177.409 -3.092 3.444  -0.006 H15 A1ES4 35 
A1ES4 H8  H18 H 0 1 N N N N N N 145.186 152.826 180.692 4.234  -1.076 -0.575 H8  A1ES4 36 
A1ES4 H19 H20 H 0 1 N N N N N N 135.665 153.208 181.937 -6.217 -0.478 0.050  H19 A1ES4 37 
A1ES4 H20 H21 H 0 1 N N N N N N 143.993 150.411 178.692 1.877  -0.681 -1.916 H20 A1ES4 38 
# 
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 
A1ES4 C1  C2  SING N N 1  
A1ES4 C2  C3  SING N N 2  
A1ES4 C2  N1  SING N N 3  
A1ES4 N1  C4  SING N N 4  
A1ES4 C4  C5  SING N N 5  
A1ES4 C5  C6  SING N N 6  
A1ES4 C6  O1  SING N N 7  
A1ES4 O1  C7  SING N N 8  
A1ES4 C7  C8  DOUB Y N 9  
A1ES4 C8  C9  SING Y N 10 
A1ES4 C9  C10 DOUB Y N 11 
A1ES4 C10 C11 SING Y N 12 
A1ES4 C11 C12 DOUB Y N 13 
A1ES4 C12 C13 SING Y N 14 
A1ES4 C13 C14 DOUB Y N 15 
A1ES4 C14 N2  SING Y N 16 
A1ES4 C5  O2  SING N N 17 
A1ES4 C7  C12 SING Y N 18 
A1ES4 C11 N2  SING Y N 19 
A1ES4 C1  H1  SING N N 20 
A1ES4 C1  H2  SING N N 21 
A1ES4 C1  H3  SING N N 22 
A1ES4 C10 H16 SING N N 23 
A1ES4 C13 H17 SING N N 24 
A1ES4 C14 H18 SING N N 25 
A1ES4 C2  H4  SING N N 26 
A1ES4 C3  H5  SING N N 27 
A1ES4 C3  H6  SING N N 28 
A1ES4 C3  H7  SING N N 29 
A1ES4 C4  H10 SING N N 30 
A1ES4 C4  H9  SING N N 31 
A1ES4 C5  H11 SING N N 32 
A1ES4 C6  H12 SING N N 33 
A1ES4 C6  H13 SING N N 34 
A1ES4 C8  H14 SING N N 35 
A1ES4 C9  H15 SING N N 36 
A1ES4 N1  H8  SING N N 37 
A1ES4 N2  H19 SING N N 38 
A1ES4 O2  H20 SING N N 39 
# 
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 
A1ES4 InChI            InChI                1.06  "InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m0/s1" 
A1ES4 InChIKey         InChI                1.06  JZQKKSLKJUAGIC-NSHDSACASA-N                                                                                        
A1ES4 SMILES_CANONICAL CACTVS               3.385 "CC(C)NC[C@H](O)COc1cccc2[nH]ccc12"                                                                                
A1ES4 SMILES           CACTVS               3.385 "CC(C)NC[CH](O)COc1cccc2[nH]ccc12"                                                                                 
A1ES4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)NC[C@@H](COc1cccc2c1cc[nH]2)O"                                                                               
A1ES4 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)NCC(COc1cccc2c1cc[nH]2)O"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1ES4 
_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        "(2~{S})-1-(1~{H}-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ES4 "Create component" 2025-07-07 PDBC 
A1ES4 "Initial release"  2025-11-12 RCSB 
# 
