data_A1H01
# 
_chem_comp.id                                    A1H01 
_chem_comp.name                                  "(4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 F N O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-20 
_chem_comp.pdbx_modified_date                    2024-03-22 
_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                        395.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H01 
_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        8RIV 
_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.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 
A1H01 N1  N1  N 0 1 Y N N N N N 17.307 64.851 46.571 -4.746 -0.738 -0.035 N1  A1H01 1  
A1H01 C4  C1  C 0 1 Y N N N N N 17.226 67.131 38.754 2.595  0.807  -0.291 C4  A1H01 2  
A1H01 C5  C2  C 0 1 Y N N N N N 16.989 67.565 40.053 1.421  0.947  0.425  C5  A1H01 3  
A1H01 C6  C3  C 0 1 Y N N N N N 15.721 67.422 40.614 0.892  -0.132 1.109  C6  A1H01 4  
A1H01 C7  C4  C 0 1 N N N N N N 13.237 66.731 41.787 -0.196 -2.197 2.475  C7  A1H01 5  
A1H01 C8  C5  C 0 1 N N N N N N 13.657 66.260 36.519 2.990  -3.605 -0.720 C8  A1H01 6  
A1H01 C10 C6  C 0 1 Y N N N N N 18.591 66.617 43.042 -1.492 1.772  -0.509 C10 A1H01 7  
A1H01 C13 C7  C 0 1 Y N N N N N 17.801 65.602 45.474 -3.784 0.247  -0.104 C13 A1H01 8  
A1H01 C15 C8  C 0 1 Y N N N N N 18.013 65.362 43.102 -1.498 0.445  -0.897 C15 A1H01 9  
A1H01 C17 C9  C 0 1 Y N N N N N 16.982 63.600 44.700 -2.994 -1.722 -0.977 C17 A1H01 10 
A1H01 C1  C10 C 0 1 Y N N N N N 14.693 66.846 39.864 1.538  -1.359 1.079  C1  A1H01 11 
A1H01 C11 C11 C 0 1 Y N N N N N 18.793 67.381 44.225 -2.621 2.336  0.078  C11 A1H01 12 
A1H01 C12 C12 C 0 1 Y N N N N N 18.394 66.880 45.454 -3.757 1.584  0.279  C12 A1H01 13 
A1H01 C14 C13 C 0 1 Y N N N N N 17.600 64.834 44.331 -2.646 -0.327 -0.697 C14 A1H01 14 
A1H01 C16 C14 C 0 1 Y N N N N N 16.815 63.621 46.050 -4.255 -1.905 -0.555 C16 A1H01 15 
A1H01 C18 C15 C 0 1 N N N N N N 16.207 62.576 46.934 -5.019 -3.200 -0.649 C18 A1H01 16 
A1H01 C2  C16 C 0 1 Y N N N N N 14.924 66.412 38.559 2.718  -1.503 0.360  C2  A1H01 17 
A1H01 C3  C17 C 0 1 Y N N N N N 16.203 66.559 38.006 3.244  -0.418 -0.331 C3  A1H01 18 
A1H01 C9  C18 C 0 1 N N N N N N 16.905 67.136 35.771 4.880  0.604  -1.722 C9  A1H01 19 
A1H01 F1  F1  F 0 1 N N N N N N 17.839 64.650 41.981 -0.401 -0.101 -1.466 F1  A1H01 20 
A1H01 O1  O1  O 0 1 N N N N N N 13.417 66.682 40.371 1.020  -2.418 1.758  O1  A1H01 21 
A1H01 O2  O2  O 0 1 N N N N N N 13.856 65.857 37.883 3.355  -2.705 0.328  O2  A1H01 22 
A1H01 O3  O3  O 0 1 N N N N N N 16.532 66.155 36.729 4.398  -0.554 -1.036 O3  A1H01 23 
A1H01 O4  O4  O 0 1 N N N N N N 19.296 68.757 39.959 -0.193 2.508  1.649  O4  A1H01 24 
A1H01 O5  O5  O 0 1 N N N N N N 17.859 69.320 41.872 1.584  3.487  0.189  O5  A1H01 25 
A1H01 O6  O6  O 0 1 N N N N N N 18.993 67.040 41.776 -0.378 2.529  -0.701 O6  A1H01 26 
A1H01 S1  S1  S 0 1 N N N N N N 18.336 68.285 40.954 0.597  2.503  0.468  S1  A1H01 27 
A1H01 H14 H1  H 0 1 N N N N N N 17.305 65.133 47.531 -5.637 -0.622 0.330  H14 A1H01 28 
A1H01 H1  H2  H 0 1 N N N N N N 18.210 67.239 38.323 3.005  1.652  -0.824 H1  A1H01 29 
A1H01 H2  H3  H 0 1 N N N N N N 15.534 67.755 41.624 -0.025 -0.019 1.668  H2  A1H01 30 
A1H01 H5  H4  H 0 1 N N N N N N 12.174 66.585 42.027 -0.499 -3.119 2.970  H5  A1H01 31 
A1H01 H3  H5  H 0 1 N N N N N N 13.832 65.936 42.260 -0.041 -1.418 3.222  H3  A1H01 32 
A1H01 H4  H6  H 0 1 N N N N N N 13.567 67.710 42.165 -0.976 -1.884 1.781  H4  A1H01 33 
A1H01 H7  H7  H 0 1 N N N N N N 12.777 65.743 36.108 3.570  -4.523 -0.629 H7  A1H01 34 
A1H01 H8  H8  H 0 1 N N N N N N 13.496 67.347 36.478 1.928  -3.839 -0.645 H8  A1H01 35 
A1H01 H6  H9  H 0 1 N N N N N N 14.546 65.998 35.926 3.192  -3.141 -1.685 H6  A1H01 36 
A1H01 H15 H10 H 0 1 N N N N N N 16.700 62.800 44.032 -2.355 -2.464 -1.433 H15 A1H01 37 
A1H01 H12 H11 H 0 1 N N N N N N 19.258 68.354 44.165 -2.606 3.374  0.377  H12 A1H01 38 
A1H01 H13 H12 H 0 1 N N N N N N 18.532 67.448 46.362 -4.627 2.033  0.735  H13 A1H01 39 
A1H01 H18 H13 H 0 1 N N N N N N 16.991 61.886 47.279 -4.854 -3.786 0.256  H18 A1H01 40 
A1H01 H16 H14 H 0 1 N N N N N N 15.736 63.059 47.802 -6.083 -2.987 -0.754 H16 A1H01 41 
A1H01 H17 H15 H 0 1 N N N N N N 15.447 62.015 46.370 -4.674 -3.764 -1.515 H17 A1H01 42 
A1H01 H11 H16 H 0 1 N N N N N N 17.133 66.646 34.813 5.805  0.358  -2.244 H11 A1H01 43 
A1H01 H9  H17 H 0 1 N N N N N N 16.076 67.846 35.631 4.133  0.935  -2.444 H9  A1H01 44 
A1H01 H10 H18 H 0 1 N N N N N N 17.794 67.677 36.127 5.068  1.400  -1.003 H10 A1H01 45 
# 
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 
A1H01 C1  C2  DOUB Y N 1  
A1H01 C1  C6  SING Y N 2  
A1H01 C1  O1  SING N N 3  
A1H01 C10 C11 SING Y N 4  
A1H01 C10 C15 DOUB Y N 5  
A1H01 C10 O6  SING N N 6  
A1H01 C11 C12 DOUB Y N 7  
A1H01 C12 C13 SING Y N 8  
A1H01 C13 C14 DOUB Y N 9  
A1H01 C13 N1  SING Y N 10 
A1H01 C14 C15 SING Y N 11 
A1H01 C14 C17 SING Y N 12 
A1H01 C15 F1  SING N N 13 
A1H01 C16 C17 DOUB Y N 14 
A1H01 C16 C18 SING N N 15 
A1H01 C16 N1  SING Y N 16 
A1H01 C2  C3  SING Y N 17 
A1H01 C2  O2  SING N N 18 
A1H01 C3  C4  DOUB Y N 19 
A1H01 C3  O3  SING N N 20 
A1H01 C4  C5  SING Y N 21 
A1H01 C5  C6  DOUB Y N 22 
A1H01 C5  S1  SING N N 23 
A1H01 C7  O1  SING N N 24 
A1H01 C8  O2  SING N N 25 
A1H01 C9  O3  SING N N 26 
A1H01 O4  S1  DOUB N N 27 
A1H01 O5  S1  DOUB N N 28 
A1H01 O6  S1  SING N N 29 
A1H01 N1  H14 SING N N 30 
A1H01 C4  H1  SING N N 31 
A1H01 C6  H2  SING N N 32 
A1H01 C7  H5  SING N N 33 
A1H01 C7  H3  SING N N 34 
A1H01 C7  H4  SING N N 35 
A1H01 C8  H7  SING N N 36 
A1H01 C8  H8  SING N N 37 
A1H01 C8  H6  SING N N 38 
A1H01 C17 H15 SING N N 39 
A1H01 C11 H12 SING N N 40 
A1H01 C12 H13 SING N N 41 
A1H01 C18 H18 SING N N 42 
A1H01 C18 H16 SING N N 43 
A1H01 C18 H17 SING N N 44 
A1H01 C9  H11 SING N N 45 
A1H01 C9  H9  SING N N 46 
A1H01 C9  H10 SING N N 47 
# 
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 
A1H01 InChI            InChI                1.06  "InChI=1S/C18H18FNO6S/c1-10-7-12-13(20-10)5-6-14(17(12)19)26-27(21,22)11-8-15(23-2)18(25-4)16(9-11)24-3/h5-9,20H,1-4H3" 
A1H01 InChIKey         InChI                1.06  PNOAFBNIWZMXQD-UHFFFAOYSA-N                                                                                             
A1H01 SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)c1OC)[S](=O)(=O)Oc2ccc3[nH]c(C)cc3c2F"                                                                    
A1H01 SMILES           CACTVS               3.385 "COc1cc(cc(OC)c1OC)[S](=O)(=O)Oc2ccc3[nH]c(C)cc3c2F"                                                                    
A1H01 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c([nH]1)ccc(c2F)OS(=O)(=O)c3cc(c(c(c3)OC)OC)OC"                                                                  
A1H01 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2c([nH]1)ccc(c2F)OS(=O)(=O)c3cc(c(c(c3)OC)OC)OC"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1H01 
_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        "(4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H01 "Create component" 2023-12-20 PDBE 
A1H01 "Initial release"  2024-03-27 RCSB 
# 
