data_UH9
# 
_chem_comp.id                                    UH9 
_chem_comp.name                                  "[2-[2-[[2,2-bis(fluoranyl)-2-(3-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 F3 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-03 
_chem_comp.pdbx_modified_date                    2024-04-26 
_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                        389.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UH9 
_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        8BWE 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
UH9 C14 C1  C 0 1 Y N N N N N 26.827 11.085 20.575 7.142  -1.279 -0.484 C14 UH9 1  
UH9 C15 C2  C 0 1 Y N N N N N 27.188 10.852 21.875 6.619  -0.986 0.764  C15 UH9 2  
UH9 C16 C3  C 0 1 Y N N N N N 26.503 11.370 22.948 5.463  -0.231 0.869  C16 UH9 3  
UH9 C13 C4  C 0 1 Y N N N N N 25.731 11.891 20.341 6.514  -0.812 -1.623 C13 UH9 4  
UH9 C12 C5  C 0 1 Y N N N N N 25.022 12.438 21.398 5.363  -0.053 -1.516 C12 UH9 5  
UH9 C11 C6  C 0 1 Y N N N N N 25.398 12.183 22.715 4.833  0.230  -0.271 C11 UH9 6  
UH9 C4  C7  C 0 1 Y N N N N N 23.081 15.132 28.348 -3.781 2.280  0.221  C4  UH9 7  
UH9 C5  C8  C 0 1 Y N N N N N 24.001 16.165 28.415 -5.022 2.880  0.317  C5  UH9 8  
UH9 C2  C9  C 0 1 N N N N N N 21.616 12.761 27.495 -1.323 1.169  0.038  C2  UH9 9  
UH9 O1  O1  O 0 1 N N N N N N 23.411 11.270 27.007 -0.145 -0.865 -0.172 O1  UH9 10 
UH9 C1  C10 C 0 1 N N N N N N 22.640 12.144 26.566 -0.069 0.341  -0.077 C1  UH9 11 
UH9 O2  O2  O 0 1 N N N N N N 21.237 14.090 27.148 -2.465 0.310  0.011  O2  UH9 12 
UH9 C3  C11 C 0 1 Y N N N N N 22.192 15.068 27.284 -3.685 0.902  0.105  C3  UH9 13 
UH9 C6  C12 C 0 1 Y N N N N N 24.051 17.129 27.427 -6.167 2.106  0.303  C6  UH9 14 
UH9 C7  C13 C 0 1 Y N N N N N 23.171 17.066 26.353 -6.074 0.730  0.194  C7  UH9 15 
UH9 C8  C14 C 0 1 Y N N N N N 22.230 16.034 26.263 -4.836 0.127  0.087  C8  UH9 16 
UH9 P1  P1  P 0 1 N N N N N N 21.065 15.983 24.881 -4.714 -1.677 -0.057 P1  UH9 17 
UH9 O3  O3  O 0 1 N N N N N N 21.485 17.044 23.835 -3.443 -2.135 0.546  O3  UH9 18 
UH9 O4  O4  O 0 1 N N N N N N 21.074 14.556 24.252 -5.951 -2.361 0.713  O4  UH9 19 
UH9 O5  O5  O 0 1 N N N N N N 19.654 16.310 25.419 -4.753 -2.095 -1.611 O5  UH9 20 
UH9 N1  N1  N 0 1 N N N N N N 22.602 12.535 25.289 1.137  0.942  -0.074 N1  UH9 21 
UH9 C9  C15 C 0 1 N N N N N N 23.386 11.979 24.196 2.357  0.138  -0.185 C9  UH9 22 
UH9 C10 C16 C 0 1 N N N N N N 24.640 12.783 23.875 3.579  1.057  -0.157 C10 UH9 23 
UH9 F1  F1  F 0 1 N N N N N N 24.287 14.076 23.638 3.599  1.770  1.047  F1  UH9 24 
UH9 F2  F2  F 0 1 N N N N N N 25.410 12.803 24.991 3.513  1.954  -1.228 F2  UH9 25 
UH9 F3  F3  F 0 1 N N N N N N 28.265 10.059 22.125 7.235  -1.437 1.878  F3  UH9 26 
UH9 H1  H1  H 0 1 N N N N N N 27.383 10.651 19.757 8.044  -1.868 -0.568 H1  UH9 27 
UH9 H2  H2  H 0 1 N N N N N N 26.818 11.149 23.957 5.054  -0.002 1.842  H2  UH9 28 
UH9 H3  H3  H 0 1 N N N N N N 25.424 12.097 19.326 6.922  -1.040 -2.597 H3  UH9 29 
UH9 H4  H4  H 0 1 N N N N N N 24.168 13.069 21.199 4.873  0.312  -2.407 H4  UH9 30 
UH9 H5  H5  H 0 1 N N N N N N 23.055 14.379 29.121 -2.886 2.886  0.231  H5  UH9 31 
UH9 H6  H6  H 0 1 N N N N N N 24.686 16.217 29.248 -5.097 3.954  0.403  H6  UH9 32 
UH9 H7  H7  H 0 1 N N N N N N 20.715 12.131 27.482 -1.308 1.724  0.976  H7  UH9 33 
UH9 H8  H8  H 0 1 N N N N N N 22.037 12.777 28.511 -1.375 1.868  -0.797 H8  UH9 34 
UH9 H9  H9  H 0 1 N N N N N N 24.773 17.930 27.489 -7.137 2.576  0.379  H9  UH9 35 
UH9 H10 H10 H 0 1 N N N N N N 23.214 17.820 25.581 -6.970 0.128  0.184  H10 UH9 36 
UH9 H11 H11 H 0 1 N N N N N N 21.337 14.613 23.341 -6.818 -2.105 0.370  H11 UH9 37 
UH9 H12 H12 H 0 1 N N N N N N 19.329 17.097 24.998 -4.692 -3.048 -1.764 H12 UH9 38 
UH9 H13 H13 H 0 1 N N N N N N 21.975 13.281 25.063 1.199  1.907  0.002  H13 UH9 39 
UH9 H14 H14 H 0 1 N N N N N N 22.754 11.946 23.296 2.408  -0.561 0.650  H14 UH9 40 
UH9 H15 H15 H 0 1 N N N N N N 23.688 10.957 24.469 2.341  -0.417 -1.123 H15 UH9 41 
# 
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 
UH9 C13 C14 DOUB Y N 1  
UH9 C13 C12 SING Y N 2  
UH9 C14 C15 SING Y N 3  
UH9 C12 C11 DOUB Y N 4  
UH9 C15 F3  SING N N 5  
UH9 C15 C16 DOUB Y N 6  
UH9 C11 C16 SING Y N 7  
UH9 C11 C10 SING N N 8  
UH9 F1  C10 SING N N 9  
UH9 O3  P1  DOUB N N 10 
UH9 C10 C9  SING N N 11 
UH9 C10 F2  SING N N 12 
UH9 C9  N1  SING N N 13 
UH9 O4  P1  SING N N 14 
UH9 P1  O5  SING N N 15 
UH9 P1  C8  SING N N 16 
UH9 N1  C1  SING N N 17 
UH9 C8  C7  DOUB Y N 18 
UH9 C8  C3  SING Y N 19 
UH9 C7  C6  SING Y N 20 
UH9 C1  O1  DOUB N N 21 
UH9 C1  C2  SING N N 22 
UH9 O2  C3  SING N N 23 
UH9 O2  C2  SING N N 24 
UH9 C3  C4  DOUB Y N 25 
UH9 C6  C5  DOUB Y N 26 
UH9 C4  C5  SING Y N 27 
UH9 C14 H1  SING N N 28 
UH9 C16 H2  SING N N 29 
UH9 C13 H3  SING N N 30 
UH9 C12 H4  SING N N 31 
UH9 C4  H5  SING N N 32 
UH9 C5  H6  SING N N 33 
UH9 C2  H7  SING N N 34 
UH9 C2  H8  SING N N 35 
UH9 C6  H9  SING N N 36 
UH9 C7  H10 SING N N 37 
UH9 O4  H11 SING N N 38 
UH9 O5  H12 SING N N 39 
UH9 N1  H13 SING N N 40 
UH9 C9  H14 SING N N 41 
UH9 C9  H15 SING N N 42 
# 
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 
UH9 InChI            InChI                1.06  "InChI=1S/C16H15F3NO5P/c17-12-5-3-4-11(8-12)16(18,19)10-20-15(21)9-25-13-6-1-2-7-14(13)26(22,23)24/h1-8H,9-10H2,(H,20,21)(H2,22,23,24)" 
UH9 InChIKey         InChI                1.06  CWLSIOCFRIMBMV-UHFFFAOYSA-N                                                                                                             
UH9 SMILES_CANONICAL CACTVS               3.385 "O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2cccc(F)c2"                                                                                        
UH9 SMILES           CACTVS               3.385 "O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2cccc(F)c2"                                                                                        
UH9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)OCC(=O)NCC(c2cccc(c2)F)(F)F)P(=O)(O)O"                                                                                      
UH9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)OCC(=O)NCC(c2cccc(c2)F)(F)F)P(=O)(O)O"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           UH9 
_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        "[2-[2-[[2,2-bis(fluoranyl)-2-(3-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic 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 
UH9 "Create component" 2023-02-03 PDBE 
UH9 "Initial release"  2024-05-01 RCSB 
# 
