data_A1D9I
# 
_chem_comp.id                                    A1D9I 
_chem_comp.name                                  "4-[4-(7-fluoranyl-1H-indol-3-yl)thiophen-2-yl]-4-oxidanylidene-butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 F N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SCHEMBL23330381 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-27 
_chem_comp.pdbx_modified_date                    2025-01-03 
_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                        317.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D9I 
_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        9IJN 
_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 
A1D9I N1  N1  N 0 1 Y N N N N N -23.967 21.743 7.890  3.910  1.729  -0.659 N1  A1D9I 1  
A1D9I C4  C1  C 0 1 Y N N N N N -24.195 21.509 9.285  4.354  0.565  -0.070 C4  A1D9I 2  
A1D9I C5  C2  C 0 1 Y N N N N N -23.198 20.369 9.500  3.240  -0.274 0.094  C5  A1D9I 3  
A1D9I C6  C3  C 0 1 Y N N N N N -23.034 19.803 10.723 3.395  -1.535 0.673  C6  A1D9I 4  
A1D9I C7  C4  C 0 1 Y N N N N N -23.123 21.007 7.216  2.560  1.663  -0.870 C7  A1D9I 5  
A1D9I C8  C5  C 0 1 Y N N N N N -22.713 20.276 8.181  2.089  0.469  -0.440 C8  A1D9I 6  
A1D9I C10 C6  C 0 1 Y N N N N N -21.571 17.874 8.409  -0.376 0.761  -0.020 C10 A1D9I 7  
A1D9I C13 C7  C 0 1 N N N N N N -20.045 15.773 8.340  -2.833 0.695  0.226  C13 A1D9I 8  
A1D9I C15 C8  C 0 1 N N N N N N -20.599 14.304 10.309 -5.295 0.726  0.516  C15 A1D9I 9  
A1D9I C1  C9  C 0 1 Y N N N N N -23.766 20.300 11.807 4.632  -1.949 1.078  C1  A1D9I 10 
A1D9I C11 C10 C 0 1 Y N N N N N -20.418 17.202 8.055  -1.591 0.146  -0.164 C11 A1D9I 11 
A1D9I C12 C11 C 0 1 Y N N N N N -20.316 19.587 7.253  0.322  -1.207 -1.002 C12 A1D9I 12 
A1D9I C14 C12 C 0 1 N N N N N N -21.069 14.800 8.951  -4.102 -0.088 0.011  C14 A1D9I 13 
A1D9I C16 C13 C 0 1 N N N N N N -20.394 15.466 11.277 -6.565 -0.056 0.302  C16 A1D9I 14 
A1D9I C2  C14 C 0 1 Y N N N N N -24.708 21.393 11.637 5.738  -1.125 0.920  C2  A1D9I 15 
A1D9I C3  C15 C 0 1 Y N N N N N -24.889 21.973 10.369 5.608  0.125  0.351  C3  A1D9I 16 
A1D9I C9  C16 C 0 1 Y N N N N N -21.609 19.217 7.946  0.680  0.003  -0.490 C9  A1D9I 17 
A1D9I F1  F1  F 0 1 N N N N N N -25.757 22.967 10.138 6.691  0.918  0.201  F1  A1D9I 18 
A1D9I O1  O1  O 0 1 N N N N N N -19.329 15.557 11.929 -7.745 0.465  0.672  O1  A1D9I 19 
A1D9I O2  O2  O 0 1 N N N N N N -18.897 15.461 8.213  -2.877 1.797  0.734  O2  A1D9I 20 
A1D9I O3  O3  O 0 1 N N N N N N -21.323 16.331 11.447 -6.521 -1.152 -0.204 O3  A1D9I 21 
A1D9I S1  S1  S 0 1 Y N N N N N -19.280 18.249 7.142  -1.367 -1.429 -0.909 S1  A1D9I 22 
A1D9I H4  H1  H 0 1 N N N N N N -24.460 22.479 7.426  4.471  2.487  -0.888 H4  A1D9I 23 
A1D9I H3  H2  H 0 1 N N N N N N -22.348 18.980 10.857 2.539  -2.181 0.799  H3  A1D9I 24 
A1D9I H5  H3  H 0 1 N N N N N N -22.855 21.014 6.170  1.961  2.442  -1.318 H5  A1D9I 25 
A1D9I H6  H4  H 0 1 N N N N N N -22.367 17.423 8.982  -0.255 1.742  0.414  H6  A1D9I 26 
A1D9I H11 H5  H 0 1 N N N N N N -21.355 13.620 10.723 -5.170 0.932  1.580  H11 A1D9I 27 
A1D9I H10 H6  H 0 1 N N N N N N -19.647 13.767 10.186 -5.351 1.667  -0.031 H10 A1D9I 28 
A1D9I H1  H7  H 0 1 N N N N N N -23.629 19.864 12.786 4.751  -2.924 1.526  H1  A1D9I 29 
A1D9I H7  H8  H 0 1 N N N N N N -20.084 20.573 6.878  1.013  -1.928 -1.411 H7  A1D9I 30 
A1D9I H8  H9  H 0 1 N N N N N N -22.032 15.318 9.070  -4.227 -0.293 -1.052 H8  A1D9I 31 
A1D9I H9  H10 H 0 1 N N N N N N -21.196 13.940 8.277  -4.047 -1.029 0.558  H9  A1D9I 32 
A1D9I H2  H11 H 0 1 N N N N N N -25.269 21.760 12.484 6.710  -1.465 1.246  H2  A1D9I 33 
A1D9I H12 H12 H 0 1 N N N N N N -19.370 16.315 12.500 -8.532 -0.074 0.514  H12 A1D9I 34 
# 
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 
A1D9I S1  C12 SING Y N 1  
A1D9I S1  C11 SING Y N 2  
A1D9I C7  N1  SING Y N 3  
A1D9I C7  C8  DOUB Y N 4  
A1D9I C12 C9  DOUB Y N 5  
A1D9I N1  C4  SING Y N 6  
A1D9I C9  C8  SING N N 7  
A1D9I C9  C10 SING Y N 8  
A1D9I C11 C13 SING N N 9  
A1D9I C11 C10 DOUB Y N 10 
A1D9I C8  C5  SING Y N 11 
A1D9I O2  C13 DOUB N N 12 
A1D9I C13 C14 SING N N 13 
A1D9I C14 C15 SING N N 14 
A1D9I C4  C5  DOUB Y N 15 
A1D9I C4  C3  SING Y N 16 
A1D9I C5  C6  SING Y N 17 
A1D9I F1  C3  SING N N 18 
A1D9I C15 C16 SING N N 19 
A1D9I C3  C2  DOUB Y N 20 
A1D9I C6  C1  DOUB Y N 21 
A1D9I C16 O3  DOUB N N 22 
A1D9I C16 O1  SING N N 23 
A1D9I C2  C1  SING Y N 24 
A1D9I N1  H4  SING N N 25 
A1D9I C6  H3  SING N N 26 
A1D9I C7  H5  SING N N 27 
A1D9I C10 H6  SING N N 28 
A1D9I C15 H11 SING N N 29 
A1D9I C15 H10 SING N N 30 
A1D9I C1  H1  SING N N 31 
A1D9I C12 H7  SING N N 32 
A1D9I C14 H8  SING N N 33 
A1D9I C14 H9  SING N N 34 
A1D9I C2  H2  SING N N 35 
A1D9I O1  H12 SING N N 36 
# 
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 
A1D9I InChI            InChI                1.06  "InChI=1S/C16H12FNO3S/c17-12-3-1-2-10-11(7-18-16(10)12)9-6-14(22-8-9)13(19)4-5-15(20)21/h1-3,6-8,18H,4-5H2,(H,20,21)" 
A1D9I InChIKey         InChI                1.06  RRFCNGVALXBCPS-UHFFFAOYSA-N                                                                                           
A1D9I SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCC(=O)c1scc(c1)c2c[nH]c3c(F)cccc23"                                                                           
A1D9I SMILES           CACTVS               3.385 "OC(=O)CCC(=O)c1scc(c1)c2c[nH]c3c(F)cccc23"                                                                           
A1D9I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c[nH]c2c(c1)F)c3cc(sc3)C(=O)CCC(=O)O"                                                                         
A1D9I SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c[nH]c2c(c1)F)c3cc(sc3)C(=O)CCC(=O)O"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1D9I 
_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-[4-(7-fluoranyl-1~{H}-indol-3-yl)thiophen-2-yl]-4-oxidanylidene-butanoic 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 
A1D9I "Create component" 2024-06-27 PDBC 
A1D9I "Initial release"  2025-01-08 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D9I 
_pdbx_chem_comp_synonyms.name         SCHEMBL23330381 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
