data_Q93
# 
_chem_comp.id                                    Q93 
_chem_comp.name                                  "(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 F N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-02 
_chem_comp.pdbx_modified_date                    2022-07-01 
_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                        346.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q93 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8D41 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
Q93 C1  C1  C 0 1 N N R -10.465 -13.005 26.476 3.955  -0.268 0.924  C1  Q93 1  
Q93 O2  O1  O 0 1 N N N -11.874 -11.199 27.127 5.167  1.299  -0.351 O2  Q93 2  
Q93 C3  C2  C 0 1 N N N -8.506  -12.884 28.153 1.750  0.428  -0.044 C3  Q93 3  
Q93 C17 C3  C 0 1 N N N -10.160 -15.458 27.962 3.075  -1.414 -1.602 C17 Q93 4  
Q93 C18 C4  C 0 1 N N N -11.532 -15.079 27.383 4.545  -1.008 -1.353 C18 Q93 5  
Q93 C15 C5  C 0 1 N N N -9.998  -15.218 25.594 3.888  -2.600 0.330  C15 Q93 6  
Q93 C14 C6  C 0 1 N N S -9.164  -15.015 26.858 2.573  -1.945 -0.224 C14 Q93 7  
Q93 C   C7  C 0 1 N N N -11.246 -12.156 27.465 4.220  1.110  0.375  C   Q93 8  
Q93 O   O2  O 0 1 N N N -11.235 -12.605 28.673 3.403  2.127  0.691  O   Q93 9  
Q93 C16 C8  C 0 1 N N R -11.166 -14.351 26.089 4.794  -1.331 0.152  C16 Q93 10 
Q93 C2  C9  C 0 1 N N S -9.044  -13.464 26.880 2.484  -0.674 0.675  C2  Q93 11 
Q93 O1  O3  O 0 1 N N N -8.203  -13.620 29.070 2.283  1.013  -0.963 O1  Q93 12 
Q93 H1  H1  H 0 1 N N N -10.364 -12.421 25.550 4.183  -0.301 1.990  H1  Q93 13 
Q93 H3  H3  H 0 1 N N N -10.094 -16.542 28.139 2.489  -0.549 -1.912 H3  Q93 14 
Q93 H4  H4  H 0 1 N N N -9.968  -14.921 28.903 3.020  -2.199 -2.356 H4  Q93 15 
Q93 H5  H5  H 0 1 N N N -12.082 -14.417 28.068 5.214  -1.594 -1.983 H5  Q93 16 
Q93 H6  H6  H 0 1 N N N -12.136 -15.975 27.176 4.683  0.057  -1.542 H6  Q93 17 
Q93 H7  H7  H 0 1 N N N -10.280 -16.268 25.426 3.790  -2.890 1.376  H7  Q93 18 
Q93 H8  H8  H 0 1 N N N -9.516  -14.819 24.689 4.222  -3.432 -0.291 H8  Q93 19 
Q93 H9  H9  H 0 1 N N N -8.201  -15.547 26.870 1.688  -2.580 -0.240 H9  Q93 20 
Q93 H10 H10 H 0 1 N N N -11.791 -12.061 29.218 3.655  3.007  0.377  H10 Q93 21 
Q93 H11 H11 H 0 1 N N N -11.992 -14.240 25.372 5.834  -1.435 0.463  H11 Q93 22 
Q93 H12 H12 H 0 1 N N N -8.363  -13.178 26.064 1.990  -0.909 1.617  H12 Q93 23 
Q93 N1  N1  N 0 1 N Y N ?       ?       ?      0.500  0.763  0.334  N1  Q93 24 
Q93 C5  C10 C 0 1 N Y N ?       ?       ?      -0.272 1.766  -0.416 C5  Q93 25 
Q93 C6  C11 C 0 1 N Y N ?       ?       ?      -0.130 0.131  1.503  C6  Q93 26 
Q93 C7  C12 C 0 1 N Y N ?       ?       ?      -1.509 -0.394 1.088  C7  Q93 27 
Q93 C8  C13 C 0 1 N Y N ?       ?       ?      -1.645 1.173  -0.751 C8  Q93 28 
Q93 N2  N2  N 0 1 N Y N ?       ?       ?      -2.282 0.697  0.479  N2  Q93 29 
Q93 C10 C14 C 0 1 Y Y N ?       ?       ?      -3.601 0.301  0.237  C10 Q93 30 
Q93 C11 C15 C 0 1 Y Y N ?       ?       ?      -4.499 1.191  -0.337 C11 Q93 31 
Q93 C12 C16 C 0 1 Y Y N ?       ?       ?      -4.013 -0.984 0.565  C12 Q93 32 
Q93 C13 C17 C 0 1 Y Y N ?       ?       ?      -5.316 -1.373 0.324  C13 Q93 33 
Q93 C19 C19 C 0 1 Y Y N ?       ?       ?      -5.802 0.798  -0.576 C19 Q93 34 
Q93 C20 C20 C 0 1 Y Y N ?       ?       ?      -6.212 -0.482 -0.244 C20 Q93 35 
Q93 F1  F1  F 0 1 N Y N ?       ?       ?      -7.486 -0.864 -0.479 F1  Q93 36 
Q93 H2  H2  H 0 1 N N N ?       ?       ?      -0.398 2.661  0.193  H2  Q93 37 
Q93 H13 H13 H 0 1 N N N ?       ?       ?      0.253  2.018  -1.337 H13 Q93 38 
Q93 H14 H14 H 0 1 N N N ?       ?       ?      0.488  -0.697 1.849  H14 Q93 39 
Q93 H15 H15 H 0 1 N N N ?       ?       ?      -0.243 0.866  2.300  H15 Q93 40 
Q93 H16 H16 H 0 1 N N N ?       ?       ?      -1.388 -1.202 0.366  H16 Q93 41 
Q93 H17 H17 H 0 1 N N N ?       ?       ?      -2.035 -0.767 1.967  H17 Q93 42 
Q93 H18 H18 H 0 1 N N N ?       ?       ?      -2.270 1.939  -1.209 H18 Q93 43 
Q93 H19 H19 H 0 1 N N N ?       ?       ?      -1.522 0.340  -1.444 H19 Q93 44 
Q93 H20 H20 H 0 1 N N N ?       ?       ?      -4.180 2.190  -0.596 H20 Q93 45 
Q93 H21 H21 H 0 1 N N N ?       ?       ?      -3.315 -1.679 1.007  H21 Q93 46 
Q93 H22 H22 H 0 1 N N N ?       ?       ?      -5.637 -2.372 0.579  H22 Q93 47 
Q93 H23 H23 H 0 1 N N N ?       ?       ?      -6.501 1.490  -1.022 H23 Q93 48 
# 
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 
Q93 C15 C16 SING N N 1  
Q93 C15 C14 SING N N 2  
Q93 C16 C1  SING N N 3  
Q93 C16 C18 SING N N 4  
Q93 C1  C2  SING N N 5  
Q93 C1  C   SING N N 6  
Q93 C14 C2  SING N N 7  
Q93 C14 C17 SING N N 8  
Q93 C2  C3  SING N N 9  
Q93 O2  C   DOUB N N 10 
Q93 C18 C17 SING N N 11 
Q93 C   O   SING N N 12 
Q93 C3  O1  DOUB N N 13 
Q93 C1  H1  SING N N 14 
Q93 C17 H3  SING N N 15 
Q93 C17 H4  SING N N 16 
Q93 C18 H5  SING N N 17 
Q93 C18 H6  SING N N 18 
Q93 C15 H7  SING N N 19 
Q93 C15 H8  SING N N 20 
Q93 C14 H9  SING N N 21 
Q93 O   H10 SING N N 22 
Q93 C16 H11 SING N N 23 
Q93 C2  H12 SING N N 24 
Q93 C3  N1  SING N N 25 
Q93 N1  C5  SING N N 26 
Q93 N1  C6  SING N N 27 
Q93 C6  C7  SING N N 28 
Q93 C5  C8  SING N N 29 
Q93 C7  N2  SING N N 30 
Q93 C8  N2  SING N N 31 
Q93 N2  C10 SING N N 32 
Q93 C10 C11 SING Y N 33 
Q93 C10 C12 DOUB Y N 34 
Q93 C12 C13 SING Y N 35 
Q93 C11 C19 DOUB Y N 36 
Q93 C19 C20 SING Y N 37 
Q93 C13 C20 DOUB Y N 38 
Q93 C20 F1  SING N N 39 
Q93 C5  H2  SING N N 40 
Q93 C5  H13 SING N N 41 
Q93 C6  H14 SING N N 42 
Q93 C6  H15 SING N N 43 
Q93 C7  H16 SING N N 44 
Q93 C7  H17 SING N N 45 
Q93 C8  H18 SING N N 46 
Q93 C8  H19 SING N N 47 
Q93 C11 H20 SING N N 48 
Q93 C12 H21 SING N N 49 
Q93 C13 H22 SING N N 50 
Q93 C19 H23 SING N N 51 
# 
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 
Q93 SMILES           ACDLabs              12.01 "O=C(C1C(C(=O)O)C2CCC1C2)N1CCN(CC1)c1ccc(F)cc1"                                                                                                                     
Q93 InChI            InChI                1.03  "InChI=1S/C19H23FN2O3/c20-14-3-5-15(6-4-14)21-7-9-22(10-8-21)18(23)16-12-1-2-13(11-12)17(16)19(24)25/h3-6,12-13,16-17H,1-2,7-11H2,(H,24,25)/t12-,13+,16-,17+/m0/s1" 
Q93 InChIKey         InChI                1.03  IGLAQRKZPMAAST-UWWPHRKUSA-N                                                                                                                                         
Q93 SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N3CCN(CC3)c4ccc(F)cc4"                                                                                                 
Q93 SMILES           CACTVS               3.385 "OC(=O)[CH]1[CH]2CC[CH](C2)[CH]1C(=O)N3CCN(CC3)c4ccc(F)cc4"                                                                                                         
Q93 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N2CCN(CC2)C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C(=O)O)F"                                                                                                     
Q93 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N2CCN(CC2)C(=O)C3C4CCC(C4)C3C(=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 
Q93 "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid"              
Q93 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{R},3~{S},4~{S})-3-[4-(4-fluorophenyl)piperazin-1-yl]carbonylbicyclo[2.2.1]heptane-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 
Q93 "Create component" 2022-06-02 RCSB 
Q93 "Initial release"  2022-07-06 RCSB 
# 
