data_IUV
# 
_chem_comp.id                                    IUV 
_chem_comp.name                                  "(5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 F3 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-19 
_chem_comp.pdbx_modified_date                    2022-12-02 
_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                        386.322 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IUV 
_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        7YI7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.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 
IUV C1  C1  C 0 1 N N R 1.530  -8.794  14.268 5.357  -0.156 0.269  C1  IUV 1  
IUV C2  C2  C 0 1 N N S 2.779  -8.914  13.426 5.274  1.321  -0.129 C2  IUV 2  
IUV C3  C3  C 0 1 N N S 3.720  -10.033 13.889 3.945  1.904  0.367  C3  IUV 3  
IUV C8  C4  C 0 1 Y N N 3.588  -11.581 17.187 0.904  0.127  -0.504 C8  IUV 4  
IUV C9  C5  C 0 1 Y N N 2.665  -10.553 17.297 1.812  -0.841 -0.742 C9  IUV 5  
IUV C10 C6  C 0 1 N N N 3.976  -12.625 18.236 -0.588 0.003  -0.682 C10 IUV 6  
IUV C11 C7  C 0 1 N N N 3.515  -14.075 17.886 -1.290 0.372  0.626  C11 IUV 7  
IUV C12 C8  C 0 1 Y N N 2.027  -14.075 17.587 -2.782 0.249  0.447  C12 IUV 8  
IUV C13 C9  C 0 1 Y N N 1.113  -14.311 18.621 -3.413 -0.951 0.716  C13 IUV 9  
IUV C14 C10 C 0 1 Y N N -0.252 -14.280 18.362 -4.781 -1.064 0.552  C14 IUV 10 
IUV C15 C11 C 0 1 Y N N -0.713 -13.990 17.076 -5.517 0.022  0.119  C15 IUV 11 
IUV C16 C12 C 0 1 Y N N 0.195  -13.752 16.039 -4.886 1.222  -0.150 C16 IUV 12 
IUV C22 C13 C 0 1 N N N 0.471  -8.714  16.473 4.248  -2.362 0.006  C22 IUV 13 
IUV O27 O1  O 0 1 N N N 0.052  -7.597  16.829 3.415  -3.252 -0.556 O27 IUV 14 
IUV O26 O2  O 0 1 N N N -0.153 -9.784  16.700 4.924  -2.684 0.955  O26 IUV 15 
IUV C6  C14 C 0 1 N N S 1.799  -8.730  15.757 4.342  -0.963 -0.546 C6  IUV 16 
IUV N5  N1  N 0 1 Y N N 2.628  -9.892  16.129 3.034  -0.310 -0.452 N5  IUV 17 
IUV O24 O3  O 0 1 N N N 0.922  -7.567  13.896 6.674  -0.646 0.009  O24 IUV 18 
IUV O23 O4  O 0 1 N N N 2.373  -9.145  12.073 6.360  2.036  0.463  O23 IUV 19 
IUV O25 O5  O 0 1 N N N 5.056  -9.568  13.741 3.734  3.190  -0.220 O25 IUV 20 
IUV C4  C15 C 0 1 Y N N 3.476  -10.453 15.291 2.835  0.967  -0.046 C4  IUV 21 
IUV N7  N2  N 0 1 Y N N 4.058  -11.482 15.927 1.559  1.219  -0.080 N7  IUV 22 
IUV C17 C16 C 0 1 Y N N 1.561  -13.794 16.296 -3.519 1.337  0.020  C17 IUV 23 
IUV C18 C17 C 0 1 N N N -2.191 -13.925 16.823 -7.008 -0.102 -0.061 C18 IUV 24 
IUV F19 F1  F 0 1 N N N -2.797 -13.518 17.934 -7.652 0.235  1.134  F19 IUV 25 
IUV F21 F2  F 0 1 N N N -2.464 -13.017 15.884 -7.429 0.763  -1.077 F21 IUV 26 
IUV F20 F3  F 0 1 N N N -2.598 -15.127 16.477 -7.328 -1.419 -0.408 F20 IUV 27 
IUV H1  H1  H 0 1 N N N 0.861  -9.641  14.054 5.135  -0.259 1.331  H1  IUV 28 
IUV H2  H2  H 0 1 N N N 3.328  -7.962  13.484 5.328  1.409  -1.214 H2  IUV 29 
IUV H3  H3  H 0 1 N N N 3.562  -10.901 13.232 3.965  1.994  1.453  H3  IUV 30 
IUV H4  H4  H 0 1 N N N 2.076  -10.323 18.173 1.611  -1.842 -1.093 H4  IUV 31 
IUV H5  H5  H 0 1 N N N 5.071  -12.625 18.336 -0.916 0.677  -1.474 H5  IUV 32 
IUV H6  H6  H 0 1 N N N 3.520  -12.339 19.195 -0.838 -1.023 -0.952 H6  IUV 33 
IUV H7  H7  H 0 1 N N N 3.718  -14.740 18.739 -0.962 -0.301 1.417  H7  IUV 34 
IUV H8  H8  H 0 1 N N N 4.066  -14.432 17.004 -1.040 1.398  0.896  H8  IUV 35 
IUV H9  H9  H 0 1 N N N 1.469  -14.517 19.620 -2.837 -1.800 1.054  H9  IUV 36 
IUV H10 H10 H 0 1 N N N -0.957 -14.480 19.156 -5.274 -2.002 0.762  H10 IUV 37 
IUV H11 H11 H 0 1 N N N -0.163 -13.537 15.043 -5.462 2.072  -0.484 H11 IUV 38 
IUV H12 H12 H 0 1 N N N -0.779 -7.698  17.278 3.389  -4.137 -0.167 H12 IUV 39 
IUV H13 H13 H 0 1 N N N 2.343  -7.801  15.984 4.657  -1.000 -1.589 H13 IUV 40 
IUV H14 H14 H 0 1 N N N 0.126  -7.442  14.400 7.370  -0.180 0.492  H14 IUV 41 
IUV H15 H15 H 0 1 N N N 1.791  -8.448  11.793 6.368  2.981  0.256  H15 IUV 42 
IUV H16 H16 H 0 1 N N N 5.660  -10.245 14.022 2.909  3.615  0.052  H16 IUV 43 
IUV H17 H17 H 0 1 N N N 2.265  -13.609 15.498 -3.026 2.275  -0.190 H17 IUV 44 
# 
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 
IUV O23 C2  SING N N 1  
IUV C2  C3  SING N N 2  
IUV C2  C1  SING N N 3  
IUV O25 C3  SING N N 4  
IUV C3  C4  SING N N 5  
IUV O24 C1  SING N N 6  
IUV C1  C6  SING N N 7  
IUV C4  N7  DOUB Y N 8  
IUV C4  N5  SING Y N 9  
IUV C6  N5  SING N N 10 
IUV C6  C22 SING N N 11 
IUV F21 C18 SING N N 12 
IUV N7  C8  SING Y N 13 
IUV C16 C17 DOUB Y N 14 
IUV C16 C15 SING Y N 15 
IUV N5  C9  SING Y N 16 
IUV C17 C12 SING Y N 17 
IUV C22 O26 DOUB N N 18 
IUV C22 O27 SING N N 19 
IUV F20 C18 SING N N 20 
IUV C18 C15 SING N N 21 
IUV C18 F19 SING N N 22 
IUV C15 C14 DOUB Y N 23 
IUV C8  C9  DOUB Y N 24 
IUV C8  C10 SING N N 25 
IUV C12 C11 SING N N 26 
IUV C12 C13 DOUB Y N 27 
IUV C11 C10 SING N N 28 
IUV C14 C13 SING Y N 29 
IUV C1  H1  SING N N 30 
IUV C2  H2  SING N N 31 
IUV C3  H3  SING N N 32 
IUV C9  H4  SING N N 33 
IUV C10 H5  SING N N 34 
IUV C10 H6  SING N N 35 
IUV C11 H7  SING N N 36 
IUV C11 H8  SING N N 37 
IUV C13 H9  SING N N 38 
IUV C14 H10 SING N N 39 
IUV C16 H11 SING N N 40 
IUV O27 H12 SING N N 41 
IUV C6  H13 SING N N 42 
IUV O24 H14 SING N N 43 
IUV O23 H15 SING N N 44 
IUV O25 H16 SING N N 45 
IUV C17 H17 SING N N 46 
# 
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 
IUV InChI            InChI                1.06  "InChI=1S/C17H17F3N2O5/c18-17(19,20)9-4-1-8(2-5-9)3-6-10-7-22-11(16(26)27)12(23)13(24)14(25)15(22)21-10/h1-2,4-5,7,11-14,23-25H,3,6H2,(H,26,27)/t11-,12+,13-,14+/m0/s1" 
IUV InChIKey         InChI                1.06  LZSIPXVQPVTVNE-RFQIPJPRSA-N                                                                                                                                             
IUV SMILES_CANONICAL CACTVS               3.385 "O[C@H]1[C@H](O)[C@H](n2cc(CCc3ccc(cc3)C(F)(F)F)nc2[C@@H]1O)C(O)=O"                                                                                                     
IUV SMILES           CACTVS               3.385 "O[CH]1[CH](O)[CH](n2cc(CCc3ccc(cc3)C(F)(F)F)nc2[CH]1O)C(O)=O"                                                                                                          
IUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCc2cn3c(n2)[C@@H]([C@H]([C@@H]([C@H]3C(=O)O)O)O)O)C(F)(F)F"                                                                                                  
IUV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCc2cn3c(n2)C(C(C(C3C(=O)O)O)O)O)C(F)(F)F"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           IUV 
_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        "(5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-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 
IUV "Create component" 2022-07-19 PDBJ 
IUV "Initial release"  2022-12-07 RCSB 
# 
