data_A1A5X
# 
_chem_comp.id                                    A1A5X 
_chem_comp.name                                  "4-fluoro-3-({[1-(propan-2-yl)-1H-tetrazol-5-yl]sulfanyl}methyl)-1-benzothiophene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 F N4 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-10 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        352.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A5X 
_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        7HCO 
_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 
A1A5X N2  N1  N 0 1 Y N N N N N 15.234 6.310  4.050  -4.674 0.259  -1.045 N2  A1A5X 1  
A1A5X C3  C1  C 0 1 N N N N N N 16.164 3.815  6.183  -4.881 1.652  1.737  C3  A1A5X 2  
A1A5X C6  C2  C 0 1 Y N N N N N 14.683 1.106  0.856  1.510  -0.320 -0.356 C6  A1A5X 3  
A1A5X C9  C3  C 0 1 Y N N N N N 16.422 -0.420 0.181  3.579  0.467  0.380  C9  A1A5X 4  
A1A5X C12 C4  C 0 1 Y N N N N N 17.960 1.456  -1.169 2.961  3.137  -0.090 C12 A1A5X 5  
A1A5X C14 C5  C 0 1 Y N N N N N 15.936 0.911  0.146  2.322  0.804  -0.137 C14 A1A5X 6  
A1A5X C1  C6  C 0 1 N N N N N N 14.591 5.740  6.605  -5.126 -0.832 1.840  C1  A1A5X 7  
A1A5X C10 C7  C 0 1 Y N N N N N 17.611 -0.824 -0.443 4.511  1.472  0.659  C10 A1A5X 8  
A1A5X C11 C8  C 0 1 Y N N N N N 18.387 0.129  -1.120 4.204  2.790  0.423  C11 A1A5X 9  
A1A5X C13 C9  C 0 1 Y N N N N N 16.762 1.818  -0.539 2.027  2.171  -0.369 C13 A1A5X 10 
A1A5X C2  C10 C 0 1 N N N N N N 14.902 4.542  5.696  -4.181 0.316  1.481  C2  A1A5X 11 
A1A5X C4  C11 C 0 1 Y N N N N N 14.996 4.350  3.132  -2.570 0.076  -0.452 C4  A1A5X 12 
A1A5X C5  C12 C 0 1 N N N N N N 14.039 2.410  1.169  0.113  -0.206 -0.909 C5  A1A5X 13 
A1A5X C7  C13 C 0 1 Y N N N N N 14.235 -0.065 1.399  2.061  -1.499 -0.047 C7  A1A5X 14 
A1A5X C8  C14 C 0 1 N N N N N N 13.036 -0.305 2.241  1.395  -2.798 -0.201 C8  A1A5X 15 
A1A5X F1  F1  F 0 1 N N N N N N 16.371 3.095  -0.597 0.822  2.524  -0.867 F1  A1A5X 16 
A1A5X N1  N2  N 0 1 Y N N N N N 15.039 4.997  4.318  -3.813 0.221  0.066  N1  A1A5X 17 
A1A5X N3  N3  N 0 1 Y N N N N N 15.322 6.390  2.763  -3.935 0.142  -2.094 N3  A1A5X 18 
A1A5X N4  N4  N 0 1 Y N N N N N 15.180 5.181  2.133  -2.699 0.034  -1.761 N4  A1A5X 19 
A1A5X O1  O1  O 0 1 N N N N N N 11.957 0.305  2.022  0.262  -2.852 -0.638 O1  A1A5X 20 
A1A5X O2  O2  O 0 1 N N N N N N 13.198 -1.110 3.177  2.040  -3.932 0.141  O2  A1A5X 21 
A1A5X S1  S1  S 0 1 N N N N N N 14.768 2.626  2.914  -1.064 -0.033 0.455  S1  A1A5X 22 
A1A5X S2  S2  S 0 1 Y N N N N N 15.322 -1.400 1.102  3.690  -1.280 0.569  S2  A1A5X 23 
A1A5X H6  H1  H 0 1 N N N N N N 16.021 3.488  7.224  -5.155 1.723  2.789  H6  A1A5X 24 
A1A5X H5  H2  H 0 1 N N N N N N 16.351 2.938  5.546  -4.208 2.470  1.480  H5  A1A5X 25 
A1A5X H7  H3  H 0 1 N N N N N N 17.025 4.498  6.128  -5.779 1.715  1.122  H7  A1A5X 26 
A1A5X H12 H4  H 0 1 N N N N N N 18.548 2.198  -1.688 2.727  4.176  -0.272 H12 A1A5X 27 
A1A5X H2  H5  H 0 1 N N N N N N 14.488 5.395  7.644  -5.400 -0.761 2.893  H2  A1A5X 28 
A1A5X H1  H6  H 0 1 N N N N N N 15.410 6.471  6.541  -6.024 -0.769 1.226  H1  A1A5X 29 
A1A5X H3  H7  H 0 1 N N N N N N 13.652 6.212  6.281  -4.627 -1.784 1.658  H3  A1A5X 30 
A1A5X H10 H8  H 0 1 N N N N N N 17.926 -1.856 -0.403 5.480  1.209  1.058  H10 A1A5X 31 
A1A5X H11 H9  H 0 1 N N N N N N 19.309 -0.163 -1.600 4.931  3.559  0.639  H11 A1A5X 32 
A1A5X H4  H10 H 0 1 N N N N N N 14.058 3.839  5.759  -3.283 0.253  2.095  H4  A1A5X 33 
A1A5X H9  H11 H 0 1 N N N N N N 14.353 3.209  0.481  0.049  0.667  -1.558 H9  A1A5X 34 
A1A5X H8  H12 H 0 1 N N N N N N 12.941 2.344  1.178  -0.125 -1.103 -1.482 H8  A1A5X 35 
A1A5X H13 H13 H 0 1 N N N N N N 12.394 -1.180 3.678  1.561  -4.763 0.022  H13 A1A5X 36 
# 
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 
A1A5X C12 C11 DOUB Y N 1  
A1A5X C12 C13 SING Y N 2  
A1A5X C11 C10 SING Y N 3  
A1A5X F1  C13 SING N N 4  
A1A5X C13 C14 DOUB Y N 5  
A1A5X C10 C9  DOUB Y N 6  
A1A5X C14 C9  SING Y N 7  
A1A5X C14 C6  SING Y N 8  
A1A5X C9  S2  SING Y N 9  
A1A5X C6  C5  SING N N 10 
A1A5X C6  C7  DOUB Y N 11 
A1A5X S2  C7  SING Y N 12 
A1A5X C5  S1  SING N N 13 
A1A5X C7  C8  SING N N 14 
A1A5X O1  C8  DOUB N N 15 
A1A5X N4  N3  SING Y N 16 
A1A5X N4  C4  DOUB Y N 17 
A1A5X C8  O2  SING N N 18 
A1A5X N3  N2  DOUB Y N 19 
A1A5X S1  C4  SING N N 20 
A1A5X C4  N1  SING Y N 21 
A1A5X N2  N1  SING Y N 22 
A1A5X N1  C2  SING N N 23 
A1A5X C2  C3  SING N N 24 
A1A5X C2  C1  SING N N 25 
A1A5X C3  H6  SING N N 26 
A1A5X C3  H5  SING N N 27 
A1A5X C3  H7  SING N N 28 
A1A5X C12 H12 SING N N 29 
A1A5X C1  H2  SING N N 30 
A1A5X C1  H1  SING N N 31 
A1A5X C1  H3  SING N N 32 
A1A5X C10 H10 SING N N 33 
A1A5X C11 H11 SING N N 34 
A1A5X C2  H4  SING N N 35 
A1A5X C5  H9  SING N N 36 
A1A5X C5  H8  SING N N 37 
A1A5X O2  H13 SING N N 38 
# 
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 
A1A5X SMILES           ACDLabs              14.52   "CC(C)n1nnnc1SCc1c2c(F)cccc2sc1C(=O)O"                                                                                    
A1A5X InChI            InChI                1.06    "InChI=1S/C14H13FN4O2S2/c1-7(2)19-14(16-17-18-19)22-6-8-11-9(15)4-3-5-10(11)23-12(8)13(20)21/h3-5,7H,6H2,1-2H3,(H,20,21)" 
A1A5X InChIKey         InChI                1.06    SCFBWFQAEKZLRA-UHFFFAOYSA-N                                                                                               
A1A5X SMILES_CANONICAL CACTVS               3.385   "CC(C)n1nnnc1SCc2c(sc3cccc(F)c23)C(O)=O"                                                                                  
A1A5X SMILES           CACTVS               3.385   "CC(C)n1nnnc1SCc2c(sc3cccc(F)c23)C(O)=O"                                                                                  
A1A5X SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)n1c(nnn1)SCc2c3c(cccc3sc2C(=O)O)F"                                                                                  
A1A5X SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)n1c(nnn1)SCc2c3c(cccc3sc2C(=O)O)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 
A1A5X "SYSTEMATIC NAME" ACDLabs              14.52   "4-fluoro-3-({[1-(propan-2-yl)-1H-tetrazol-5-yl]sulfanyl}methyl)-1-benzothiophene-2-carboxylic acid"     
A1A5X "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-fluoranyl-3-[(1-propan-2-yl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-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 
A1A5X "Create component" 2024-09-10 RCSB 
A1A5X "Initial release"  2025-06-11 RCSB 
# 
