data_A1A40
# 
_chem_comp.id                                    A1A40 
_chem_comp.name                                  "(3M)-6-fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H8 F4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-06 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        356.292 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A40 
_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        9DI9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A40 C4  C1  C 0 1 Y N N N N N 29.020 9.631  -14.923 -1.491 0.213  -0.869 C4  A1A40 1  
A1A40 C7  C2  C 0 1 Y N N N N N 29.061 12.359 -15.084 -2.654 0.274  1.656  C7  A1A40 2  
A1A40 C6  C3  C 0 1 Y N N N N N 30.134 11.654 -15.551 -1.328 -0.088 1.523  C6  A1A40 3  
A1A40 C13 C4  C 0 1 Y N N N N N 30.808 10.302 -18.554 1.720  1.854  0.325  C13 A1A40 4  
A1A40 C20 C5  C 0 1 N N N N N N 32.130 8.178  -14.053 0.179  -2.943 -0.160 C20 A1A40 5  
A1A40 C8  C6  C 0 1 Y N N N N N 27.969 11.725 -14.542 -3.404 0.596  0.534  C8  A1A40 6  
A1A40 C16 C7  C 0 1 Y N N N N N 32.824 8.523  -19.308 4.186  0.618  0.044  C16 A1A40 7  
A1A40 C19 C8  C 0 1 Y N N N N N 32.080 8.606  -15.494 1.084  -1.796 -0.077 C19 A1A40 8  
A1A40 C1  C9  C 0 1 N N N N N N 26.954 9.182  -12.615 -3.570 2.272  -2.211 C1  A1A40 9  
A1A40 O2  O1  O 0 1 N N N N N N 26.844 9.649  -13.954 -3.560 0.897  -1.822 O2  A1A40 10 
A1A40 C3  C10 C 0 1 Y N N N N N 27.932 10.346 -14.448 -2.823 0.571  -0.726 C3  A1A40 11 
A1A40 C5  C11 C 0 1 Y N N N N N 30.124 10.262 -15.489 -0.737 -0.121 0.258  C5  A1A40 12 
A1A40 F9  F1  F 0 1 N N N N N N 26.944 12.456 -14.075 -4.701 0.949  0.671  F9  A1A40 13 
A1A40 F10 F2  F 0 1 N N N N N N 29.084 13.716 -15.101 -3.221 0.314  2.881  F10 A1A40 14 
A1A40 C11 C12 C 0 1 Y N N N N N 31.237 9.490  -16.117 0.682  -0.509 0.112  C11 A1A40 15 
A1A40 C12 C13 C 0 1 Y N N N N N 31.459 9.560  -17.570 1.776  0.452  0.159  C12 A1A40 16 
A1A40 C14 C14 C 0 1 Y N N N N N 31.138 10.164 -19.890 2.860  2.594  0.343  C14 A1A40 17 
A1A40 C15 C15 C 0 1 Y N N N N N 32.137 9.289  -20.227 4.102  1.982  0.202  C15 A1A40 18 
A1A40 C17 C16 C 0 1 Y N N N N N 32.471 8.672  -17.969 3.023  -0.162 0.012  C17 A1A40 19 
A1A40 S18 S1  S 0 1 Y N N N N N 33.153 7.800  -16.622 2.830  -1.900 -0.174 S18 A1A40 20 
A1A40 O21 O2  O 0 1 N N N N N N 31.575 8.814  -13.171 -1.022 -2.778 -0.058 O21 A1A40 21 
A1A40 O22 O3  O 0 1 N N N N N N 32.911 7.169  -13.752 0.677  -4.182 -0.349 O22 A1A40 22 
A1A40 F23 F3  F 0 1 N N N N N N 32.505 9.200  -21.539 5.227  2.729  0.221  F23 A1A40 23 
A1A40 F24 F4  F 0 1 N N N N N N 29.010 8.290  -14.816 -0.926 0.183  -2.096 F24 A1A40 24 
A1A40 H28 H1  H 0 1 N N N N N N 30.985 12.173 -15.966 -0.746 -0.339 2.398  H28 A1A40 25 
A1A40 H29 H2  H 0 1 N N N N N N 30.032 10.997 -18.268 0.763  2.342  0.435  H29 A1A40 26 
A1A40 H31 H3  H 0 1 N N N N N N 33.601 7.838  -19.613 5.152  0.148  -0.069 H31 A1A40 27 
A1A40 H25 H4  H 0 1 N N N N N N 26.034 8.647  -12.336 -3.971 2.877  -1.398 H25 A1A40 28 
A1A40 H26 H5  H 0 1 N N N N N N 27.814 8.501  -12.534 -2.553 2.593  -2.437 H26 A1A40 29 
A1A40 H27 H6  H 0 1 N N N N N N 27.099 10.038 -11.939 -4.195 2.394  -3.096 H27 A1A40 30 
A1A40 H30 H7  H 0 1 N N N N N N 30.621 10.732 -20.649 2.802  3.665  0.466  H30 A1A40 31 
A1A40 H32 H8  H 0 1 N N N N N N 32.941 7.062  -12.809 0.003  -4.875 -0.391 H32 A1A40 32 
# 
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 
A1A40 C1  O2  SING N N 1  
A1A40 O2  C3  SING N N 2  
A1A40 C3  C8  DOUB Y N 3  
A1A40 C3  C4  SING Y N 4  
A1A40 C4  C5  DOUB Y N 5  
A1A40 C4  F24 SING N N 6  
A1A40 C5  C6  SING Y N 7  
A1A40 C5  C11 SING N N 8  
A1A40 C6  C7  DOUB Y N 9  
A1A40 C7  C8  SING Y N 10 
A1A40 C7  F10 SING N N 11 
A1A40 C8  F9  SING N N 12 
A1A40 C11 C19 DOUB Y N 13 
A1A40 C11 C12 SING Y N 14 
A1A40 C12 C17 DOUB Y N 15 
A1A40 C12 C13 SING Y N 16 
A1A40 C13 C14 DOUB Y N 17 
A1A40 C14 C15 SING Y N 18 
A1A40 C15 C16 DOUB Y N 19 
A1A40 C15 F23 SING N N 20 
A1A40 C16 C17 SING Y N 21 
A1A40 C17 S18 SING Y N 22 
A1A40 S18 C19 SING Y N 23 
A1A40 C19 C20 SING N N 24 
A1A40 C20 O21 DOUB N N 25 
A1A40 C20 O22 SING N N 26 
A1A40 C6  H28 SING N N 27 
A1A40 C13 H29 SING N N 28 
A1A40 C16 H31 SING N N 29 
A1A40 C1  H25 SING N N 30 
A1A40 C1  H26 SING N N 31 
A1A40 C1  H27 SING N N 32 
A1A40 C14 H30 SING N N 33 
A1A40 O22 H32 SING N N 34 
# 
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 
A1A40 SMILES           ACDLabs              14.52 "Fc1cc(c2c3ccc(F)cc3sc2C(=O)O)c(F)c(OC)c1F"                                                                       
A1A40 InChI            InChI                1.06  "InChI=1S/C16H8F4O3S/c1-23-14-12(19)8(5-9(18)13(14)20)11-7-3-2-6(17)4-10(7)24-15(11)16(21)22/h2-5H,1H3,(H,21,22)" 
A1A40 InChIKey         InChI                1.06  FXLDAQFHCAENIV-UHFFFAOYSA-N                                                                                       
A1A40 SMILES_CANONICAL CACTVS               3.385 "COc1c(F)c(F)cc(c1F)c2c(sc3cc(F)ccc23)C(O)=O"                                                                     
A1A40 SMILES           CACTVS               3.385 "COc1c(F)c(F)cc(c1F)c2c(sc3cc(F)ccc23)C(O)=O"                                                                     
A1A40 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c(c(cc(c1F)F)c2c3ccc(cc3sc2C(=O)O)F)F"                                                                       
A1A40 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c(c(cc(c1F)F)c2c3ccc(cc3sc2C(=O)O)F)F"                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1A40 "SYSTEMATIC NAME" ACDLabs              14.52 "(3M)-6-fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid"      
A1A40 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-fluoranyl-3-[2,4,5-tris(fluoranyl)-3-methoxy-phenyl]-1-benzothiophene-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A40 "Create component" 2024-09-06 RCSB 
A1A40 "Initial release"  2024-11-27 RCSB 
# 
