data_U0U
# 
_chem_comp.id                                    U0U 
_chem_comp.name                                  "[2-[2-[[2,2-bis(fluoranyl)-2-phenyl-ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 F2 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                     2023-01-18 
_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                        371.273 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U0U 
_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        8C1Y 
_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 
U0U C4  C1  C 0 1 Y N N N N N -18.309 -10.296 7.774  -3.372 2.319  -0.002 C4  U0U 1  
U0U C14 C2  C 0 1 Y N N N N N -14.096 -17.865 3.524  7.447  -1.584 0.007  C14 U0U 2  
U0U C5  C3  C 0 1 Y N N N N N -19.444 -10.161 6.998  -4.598 2.955  -0.010 C5  U0U 3  
U0U C6  C4  C 0 1 Y N N N N N -20.475 -11.070 7.098  -5.764 2.213  -0.009 C6  U0U 4  
U0U C11 C5  C 0 1 Y N N N N N -15.285 -15.879 5.071  5.192  0.014  -0.001 C11 U0U 5  
U0U C7  C6  C 0 1 Y N N N N N -20.380 -12.137 7.981  -5.706 0.831  0.001  C7  U0U 6  
U0U C8  C7  C 0 1 Y N N N N N -19.242 -12.295 8.778  -4.483 0.190  0.009  C8  U0U 7  
U0U C9  C8  C 0 1 N N N N N N -15.215 -14.622 7.244  2.712  -0.007 0.004  C9  U0U 8  
U0U C10 C9  C 0 1 N N N N N N -15.936 -14.816 5.922  3.958  0.880  -0.005 C10 U0U 9  
U0U C12 C10 C 0 1 Y N N N N N -15.498 -17.221 5.361  5.760  -0.375 1.198  C12 U0U 10 
U0U C13 C11 C 0 1 Y N N N N N -14.909 -18.210 4.586  6.891  -1.169 1.202  C13 U0U 11 
U0U N1  N1  N 0 1 N N N N N N -15.741 -13.514 8.033  1.513  0.835  0.000  N1  U0U 12 
U0U C3  C12 C 0 1 Y N N N N N -18.204 -11.357 8.659  -3.311 0.933  0.008  C3  U0U 13 
U0U O1  O1  O 0 1 N N N N N N -14.481 -11.854 7.129  0.184  -0.941 0.015  O1  U0U 14 
U0U C1  C13 C 0 1 N N N N N N -15.305 -12.257 7.960  0.291  0.267  0.006  C1  U0U 15 
U0U C2  C14 C 0 1 N N N N N N -15.796 -11.303 9.026  -0.942 1.133  0.002  C2  U0U 16 
U0U O2  O2  O 0 1 N N N N N N -17.121 -11.572 9.475  -2.106 0.305  0.010  O2  U0U 17 
U0U P1  P1  P 0 1 N N N N N N -19.130 -13.676 9.944  -4.408 -1.623 0.022  P1  U0U 18 
U0U O3  O3  O 0 1 N N N N N N -20.256 -14.660 9.598  -3.182 -2.061 0.726  O3  U0U 19 
U0U O4  O4  O 0 1 N N N N N N -17.750 -14.331 9.846  -5.702 -2.208 0.781  O4  U0U 20 
U0U O5  O5  O 0 1 N N N N N N -19.323 -13.072 11.333 -4.381 -2.169 -1.492 O5  U0U 21 
U0U F1  F1  F 0 1 N N N N N N -17.224 -15.137 6.207  3.958  1.696  1.132  F1  U0U 22 
U0U F2  F2  F 0 1 N N N N N N -15.969 -13.616 5.286  3.954  1.680  -1.153 F2  U0U 23 
U0U C15 C15 C 0 1 Y N N N N N -13.873 -16.535 3.230  6.876  -1.201 -1.192 C15 U0U 24 
U0U C16 C16 C 0 1 Y N N N N N -14.463 -15.543 4.000  5.748  -0.401 -1.196 C16 U0U 25 
U0U H1  H1  H 0 1 N N N N N N -17.507 -9.578  7.691  -2.461 2.900  -0.007 H1  U0U 26 
U0U H2  H2  H 0 1 N N N N N N -13.635 -18.636 2.924  8.331  -2.205 0.009  H2  U0U 27 
U0U H3  H3  H 0 1 N N N N N N -19.524 -9.335  6.306  -4.646 4.034  -0.018 H3  U0U 28 
U0U H4  H4  H 0 1 N N N N N N -21.359 -10.952 6.488  -6.722 2.712  -0.015 H4  U0U 29 
U0U H5  H5  H 0 1 N N N N N N -21.189 -12.849 8.053  -6.619 0.253  0.002  H5  U0U 30 
U0U H6  H6  H 0 1 N N N N N N -15.312 -15.546 7.833  2.713  -0.643 -0.882 H6  U0U 31 
U0U H7  H7  H 0 1 N N N N N N -14.152 -14.429 7.037  2.716  -0.630 0.898  H7  U0U 32 
U0U H8  H8  H 0 1 N N N N N N -16.126 -17.496 6.195  5.319  -0.057 2.132  H8  U0U 33 
U0U H9  H9  H 0 1 N N N N N N -15.087 -19.251 4.813  7.339  -1.465 2.138  H9  U0U 34 
U0U H10 H10 H 0 1 N N N N N N -16.482 -13.712 8.675  1.599  1.801  -0.007 H10 U0U 35 
U0U H11 H11 H 0 1 N N N N N N -15.118 -11.369 9.889  -0.943 1.769  0.888  H11 U0U 36 
U0U H12 H12 H 0 1 N N N N N N -15.770 -10.282 8.616  -0.946 1.756  -0.892 H12 U0U 37 
U0U H13 H13 H 0 1 N N N N N N -17.848 -15.239 9.585  -5.728 -3.174 0.826  H13 U0U 38 
U0U H14 H14 H 0 1 N N N N N N -20.114 -13.424 11.725 -5.156 -1.919 -2.014 H14 U0U 39 
U0U H15 H15 H 0 1 N N N N N N -13.238 -16.266 2.399  7.311  -1.525 -2.126 H15 U0U 40 
U0U H16 H16 H 0 1 N N N N N N -14.283 -14.504 3.767  5.302  -0.101 -2.132 H16 U0U 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 
U0U C15 C14 DOUB Y N 1  
U0U C15 C16 SING Y N 2  
U0U C14 C13 SING Y N 3  
U0U C16 C11 DOUB Y N 4  
U0U C13 C12 DOUB Y N 5  
U0U C11 C12 SING Y N 6  
U0U C11 C10 SING N N 7  
U0U F2  C10 SING N N 8  
U0U C10 F1  SING N N 9  
U0U C10 C9  SING N N 10 
U0U C5  C6  DOUB Y N 11 
U0U C5  C4  SING Y N 12 
U0U C6  C7  SING Y N 13 
U0U O1  C1  DOUB N N 14 
U0U C9  N1  SING N N 15 
U0U C4  C3  DOUB Y N 16 
U0U C1  N1  SING N N 17 
U0U C1  C2  SING N N 18 
U0U C7  C8  DOUB Y N 19 
U0U C3  C8  SING Y N 20 
U0U C3  O2  SING N N 21 
U0U C8  P1  SING N N 22 
U0U C2  O2  SING N N 23 
U0U O3  P1  DOUB N N 24 
U0U O4  P1  SING N N 25 
U0U P1  O5  SING N N 26 
U0U C4  H1  SING N N 27 
U0U C14 H2  SING N N 28 
U0U C5  H3  SING N N 29 
U0U C6  H4  SING N N 30 
U0U C7  H5  SING N N 31 
U0U C9  H6  SING N N 32 
U0U C9  H7  SING N N 33 
U0U C12 H8  SING N N 34 
U0U C13 H9  SING N N 35 
U0U N1  H10 SING N N 36 
U0U C2  H11 SING N N 37 
U0U C2  H12 SING N N 38 
U0U O4  H13 SING N N 39 
U0U O5  H14 SING N N 40 
U0U C15 H15 SING N N 41 
U0U C16 H16 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 
U0U InChI            InChI                1.06  "InChI=1S/C16H16F2NO5P/c17-16(18,12-6-2-1-3-7-12)11-19-15(20)10-24-13-8-4-5-9-14(13)25(21,22)23/h1-9H,10-11H2,(H,19,20)(H2,21,22,23)" 
U0U InChIKey         InChI                1.06  YXTJSWXZBWLQLV-UHFFFAOYSA-N                                                                                                           
U0U SMILES_CANONICAL CACTVS               3.385 "O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2ccccc2"                                                                                         
U0U SMILES           CACTVS               3.385 "O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2ccccc2"                                                                                         
U0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(CNC(=O)COc2ccccc2P(=O)(O)O)(F)F"                                                                                         
U0U SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(CNC(=O)COc2ccccc2P(=O)(O)O)(F)F"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           U0U 
_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-phenyl-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 
U0U "Create component" 2023-01-18 PDBE 
U0U "Initial release"  2024-05-01 RCSB 
# 
