data_A1H3X
# 
_chem_comp.id                                    A1H3X 
_chem_comp.name                                  "ethyl (~{E})-3-(5-phenylmethoxy-1~{H}-indol-3-yl)prop-2-enoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 N O3" 
_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                        321.370 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H3X 
_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        8RXQ 
_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 
A1H3X C13 C1  C 0 1 Y N N N N N -36.310 -10.398 17.254 0.466  -0.489 0.004  C13 A1H3X 1  
A1H3X C17 C2  C 0 1 Y N N N N N -36.662 -13.777 13.788 5.127  0.523  -0.002 C17 A1H3X 2  
A1H3X C20 C3  C 0 1 Y N N N N N -36.560 -14.355 10.963 6.967  2.585  0.002  C20 A1H3X 3  
A1H3X C21 C4  C 0 1 Y N N N N N -35.888 -13.279 11.523 6.510  2.065  1.198  C21 A1H3X 4  
A1H3X C22 C5  C 0 1 Y N N N N N -35.937 -12.996 12.900 5.589  1.034  1.196  C22 A1H3X 5  
A1H3X C24 C6  C 0 1 Y N N N N N -34.048 -11.867 18.168 0.998  -3.225 -0.007 C24 A1H3X 6  
A1H3X C01 C7  C 0 1 N N N N N N -39.605 -6.073  20.775 -8.467 2.101  -0.001 C01 A1H3X 7  
A1H3X C02 C8  C 0 1 N N N N N N -39.382 -4.835  19.877 -6.957 2.346  -0.000 C02 A1H3X 8  
A1H3X C04 C9  C 0 1 N N N N N N -38.556 -6.258  18.065 -4.921 1.133  0.001  C04 A1H3X 9  
A1H3X C06 C10 C 0 1 N N N N N N -37.567 -7.380  18.164 -4.178 -0.068 0.001  C06 A1H3X 10 
A1H3X C07 C11 C 0 1 N N N N N N -36.440 -7.402  18.912 -2.823 -0.028 0.002  C07 A1H3X 11 
A1H3X C08 C12 C 0 1 Y N N N N N -35.496 -8.543  18.987 -2.054 -1.272 0.002  C08 A1H3X 12 
A1H3X C09 C13 C 0 1 Y N N N N N -34.382 -8.608  19.833 -2.556 -2.544 0.001  C09 A1H3X 13 
A1H3X C11 C14 C 0 1 Y N N N N N -34.363 -10.586 18.694 -0.320 -2.782 0.002  C11 A1H3X 14 
A1H3X C12 C15 C 0 1 Y N N N N N -35.486 -9.832  18.253 -0.585 -1.403 0.003  C12 A1H3X 15 
A1H3X C14 C16 C 0 1 Y N N N N N -36.018 -11.666 16.729 1.770  -0.947 -0.000 C14 A1H3X 16 
A1H3X C16 C17 C 0 1 N N N N N N -36.706 -13.521 15.305 4.123  -0.602 -0.004 C16 A1H3X 17 
A1H3X C18 C18 C 0 1 Y N N N N N -37.336 -14.873 13.207 5.580  1.047  -1.198 C18 A1H3X 18 
A1H3X C19 C19 C 0 1 Y N N N N N -37.292 -15.162 11.821 6.500  2.078  -1.196 C19 A1H3X 19 
A1H3X C23 C20 C 0 1 Y N N N N N -34.893 -12.388 17.191 2.032  -2.314 -0.006 C23 A1H3X 20 
A1H3X N10 N1  N 0 1 Y N N N N N -33.688 -9.834  19.670 -1.536 -3.438 0.001  N10 A1H3X 21 
A1H3X O03 O1  O 0 1 N N N N N N -38.382 -5.135  18.842 -6.270 1.093  0.000  O03 A1H3X 22 
A1H3X O05 O2  O 0 1 N N N N N N -39.564 -6.288  17.353 -4.344 2.205  0.001  O05 A1H3X 23 
A1H3X O15 O3  O 0 1 N N N N N N -36.860 -12.176 15.727 2.801  -0.060 0.001  O15 A1H3X 24 
A1H3X H1  H1  H 0 1 N N N N N N -37.169 -9.852  16.893 0.263  0.572  0.004  H1  A1H3X 25 
A1H3X H2  H2  H 0 1 N N N N N N -36.515 -14.556 9.903  7.687  3.391  0.004  H2  A1H3X 26 
A1H3X H3  H3  H 0 1 N N N N N N -35.307 -12.636 10.879 6.875  2.461  2.135  H3  A1H3X 27 
A1H3X H4  H4  H 0 1 N N N N N N -35.393 -12.143 13.278 5.232  0.627  2.131  H4  A1H3X 28 
A1H3X H5  H5  H 0 1 N N N N N N -33.185 -12.417 18.513 1.212  -4.284 -0.007 H5  A1H3X 29 
A1H3X H6  H6  H 0 1 N N N N N N -40.354 -5.838  21.545 -8.742 1.535  -0.891 H6  A1H3X 30 
A1H3X H7  H7  H 0 1 N N N N N N -39.962 -6.912  20.160 -8.743 1.535  0.889  H7  A1H3X 31 
A1H3X H8  H8  H 0 1 N N N N N N -38.657 -6.351  21.259 -8.990 3.057  -0.001 H8  A1H3X 32 
A1H3X H9  H9  H 0 1 N N N N N N -39.026 -3.997  20.494 -6.680 2.912  -0.890 H9  A1H3X 33 
A1H3X H10 H10 H 0 1 N N N N N N -40.332 -4.559  19.396 -6.681 2.912  0.890  H10 A1H3X 34 
A1H3X H11 H11 H 0 1 N N N N N N -37.776 -8.262  17.577 -4.690 -1.019 0.000  H11 A1H3X 35 
A1H3X H12 H12 H 0 1 N N N N N N -36.211 -6.524  19.498 -2.311 0.923  0.002  H12 A1H3X 36 
A1H3X H13 H13 H 0 1 N N N N N N -34.090 -7.827  20.519 -3.605 -2.799 0.000  H13 A1H3X 37 
A1H3X H14 H14 H 0 1 N N N N N N -37.550 -14.096 15.714 4.263  -1.211 -0.897 H14 A1H3X 38 
A1H3X H15 H15 H 0 1 N N N N N N -35.765 -13.897 15.732 4.267  -1.219 0.883  H15 A1H3X 39 
A1H3X H16 H16 H 0 1 N N N N N N -37.912 -15.522 13.850 5.215  0.651  -2.134 H16 A1H3X 40 
A1H3X H17 H17 H 0 1 N N N N N N -37.830 -16.013 11.431 6.858  2.485  -2.130 H17 A1H3X 41 
A1H3X H18 H18 H 0 1 N N N N N N -34.685 -13.364 16.778 3.053  -2.664 -0.010 H18 A1H3X 42 
A1H3X H19 H19 H 0 1 N N N N N N -32.864 -10.114 20.163 -1.645 -4.401 -0.007 H19 A1H3X 43 
# 
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 
A1H3X C20 C21 DOUB Y N 1  
A1H3X C20 C19 SING Y N 2  
A1H3X C21 C22 SING Y N 3  
A1H3X C19 C18 DOUB Y N 4  
A1H3X C22 C17 DOUB Y N 5  
A1H3X C18 C17 SING Y N 6  
A1H3X C17 C16 SING N N 7  
A1H3X C16 O15 SING N N 8  
A1H3X O15 C14 SING N N 9  
A1H3X C14 C23 DOUB Y N 10 
A1H3X C14 C13 SING Y N 11 
A1H3X C23 C24 SING Y N 12 
A1H3X C13 C12 DOUB Y N 13 
A1H3X O05 C04 DOUB N N 14 
A1H3X C04 C06 SING N N 15 
A1H3X C04 O03 SING N N 16 
A1H3X C06 C07 DOUB N E 17 
A1H3X C24 C11 DOUB Y N 18 
A1H3X C12 C11 SING Y N 19 
A1H3X C12 C08 SING Y N 20 
A1H3X C11 N10 SING Y N 21 
A1H3X O03 C02 SING N N 22 
A1H3X C07 C08 SING N N 23 
A1H3X C08 C09 DOUB Y N 24 
A1H3X N10 C09 SING Y N 25 
A1H3X C02 C01 SING N N 26 
A1H3X C13 H1  SING N N 27 
A1H3X C20 H2  SING N N 28 
A1H3X C21 H3  SING N N 29 
A1H3X C22 H4  SING N N 30 
A1H3X C24 H5  SING N N 31 
A1H3X C01 H6  SING N N 32 
A1H3X C01 H7  SING N N 33 
A1H3X C01 H8  SING N N 34 
A1H3X C02 H9  SING N N 35 
A1H3X C02 H10 SING N N 36 
A1H3X C06 H11 SING N N 37 
A1H3X C07 H12 SING N N 38 
A1H3X C09 H13 SING N N 39 
A1H3X C16 H14 SING N N 40 
A1H3X C16 H15 SING N N 41 
A1H3X C18 H16 SING N N 42 
A1H3X C19 H17 SING N N 43 
A1H3X C23 H18 SING N N 44 
A1H3X N10 H19 SING N N 45 
# 
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 
A1H3X InChI            InChI                1.06  "InChI=1S/C20H19NO3/c1-2-23-20(22)11-8-16-13-21-19-10-9-17(12-18(16)19)24-14-15-6-4-3-5-7-15/h3-13,21H,2,14H2,1H3/b11-8+" 
A1H3X InChIKey         InChI                1.06  OEYHZRXVYISBMW-DHZHZOJOSA-N                                                                                               
A1H3X SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)\C=C\c1c[nH]c2ccc(OCc3ccccc3)cc12"                                                                               
A1H3X SMILES           CACTVS               3.385 "CCOC(=O)C=Cc1c[nH]c2ccc(OCc3ccccc3)cc12"                                                                                 
A1H3X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)/C=C/c1c[nH]c2c1cc(cc2)OCc3ccccc3"                                                                               
A1H3X SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)C=Cc1c[nH]c2c1cc(cc2)OCc3ccccc3"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H3X 
_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        "ethyl (~{E})-3-(5-phenylmethoxy-1~{H}-indol-3-yl)prop-2-enoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H3X "Create component" 2024-02-08 PDBE 
A1H3X "Initial release"  2025-02-19 RCSB 
# 
