data_A1L17
# 
_chem_comp.id                                    A1L17 
_chem_comp.name                                  "methyl (9~{R})-9-oxidanyl-9-(trifluoromethyl)fluorene-4-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H11 F3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-29 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        308.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L17 
_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        8ZM2 
_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.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 
A1L17 C1  C1  C 0 1 Y N N N N N 27.171 -21.139 23.705 0.487  -1.166 0.390  C1  A1L17 1  
A1L17 C2  C2  C 0 1 Y N N N N N 27.009 -20.409 22.513 0.381  -2.541 0.437  C2  A1L17 2  
A1L17 C3  C3  C 0 1 Y N N N N N 25.729 -19.936 22.176 -0.846 -3.155 0.246  C3  A1L17 3  
A1L17 C4  C4  C 0 1 Y N N N N N 24.638 -20.199 23.027 -1.974 -2.398 0.006  C4  A1L17 4  
A1L17 C5  C5  C 0 1 Y N N N N N 24.790 -20.936 24.228 -1.884 -1.007 -0.045 C5  A1L17 5  
A1L17 C6  C6  C 0 1 Y N N N N N 28.014 -22.363 25.491 1.118  1.160  0.391  C6  A1L17 6  
A1L17 O1  O1  O 0 1 N N N N N N 22.752 -20.077 24.999 -4.215 -0.419 0.403  O1  A1L17 7  
A1L17 C7  C7  C 0 1 Y N N N N N 26.636 -22.191 25.696 -0.251 1.049  0.155  C7  A1L17 8  
A1L17 C8  C8  C 0 1 Y N N N N N 26.041 -22.739 26.854 -1.009 2.207  -0.035 C8  A1L17 9  
A1L17 C9  C9  C 0 1 Y N N N N N 26.836 -23.451 27.778 -0.400 3.444  0.012  C9  A1L17 10 
A1L17 C10 C10 C 0 1 Y N N N N N 28.220 -23.619 27.555 0.959  3.543  0.246  C10 A1L17 11 
A1L17 C11 C11 C 0 1 Y N N N N N 28.818 -23.074 26.403 1.717  2.401  0.436  C11 A1L17 12 
A1L17 C12 C12 C 0 1 N N R N N N 28.490 -21.720 24.199 1.664  -0.236 0.557  C12 A1L17 13 
A1L17 C13 C13 C 0 1 N N N N N N 29.587 -20.631 24.417 2.717  -0.521 -0.516 C13 A1L17 14 
A1L17 C14 C14 C 0 1 N N N N N N 23.561 -21.150 25.038 -3.088 -0.194 -0.301 C14 A1L17 15 
A1L17 C15 C15 C 0 1 N N N N N N 21.441 -20.182 25.521 -5.361 0.418  0.098  C15 A1L17 16 
A1L17 O2  O2  O 0 1 N N N N N N 23.290 -22.182 25.651 -3.064 0.678  -1.146 O2  A1L17 17 
A1L17 C   C16 C 0 1 Y N N N N N 26.091 -21.412 24.567 -0.637 -0.381 0.156  C   A1L17 18 
A1L17 O   O3  O 0 1 N N N N N N 28.955 -22.712 23.306 2.233  -0.391 1.859  O   A1L17 19 
A1L17 F   F1  F 0 1 N N N N N N 29.134 -19.658 25.211 2.156  -0.328 -1.783 F   A1L17 20 
A1L17 F1  F2  F 0 1 N N N N N N 30.677 -21.155 24.982 3.801  0.347  -0.349 F1  A1L17 21 
A1L17 F2  F3  F 0 1 N N N N N N 29.945 -20.076 23.256 3.157  -1.844 -0.398 F2  A1L17 22 
A1L17 H   H1  H 0 1 N N N N N N 27.854 -20.215 21.868 1.258  -3.141 0.624  H   A1L17 23 
A1L17 H1  H2  H 0 1 N N N N N N 25.582 -19.372 21.267 -0.920 -4.232 0.284  H1  A1L17 24 
A1L17 H2  H3  H 0 1 N N N N N N 23.660 -19.829 22.757 -2.928 -2.882 -0.143 H2  A1L17 25 
A1L17 H3  H4  H 0 1 N N N N N N 24.983 -22.614 27.032 -2.070 2.134  -0.219 H3  A1L17 26 
A1L17 H4  H5  H 0 1 N N N N N N 26.382 -23.871 28.663 -0.988 4.338  -0.135 H4  A1L17 27 
A1L17 H5  H6  H 0 1 N N N N N N 28.820 -24.165 28.268 1.431  4.515  0.282  H5  A1L17 28 
A1L17 H6  H7  H 0 1 N N N N N N 29.875 -23.199 26.222 2.778  2.481  0.619  H6  A1L17 29 
A1L17 H8  H8  H 0 1 N N N N N N 20.923 -19.218 25.408 -5.106 1.462  0.279  H8  A1L17 30 
A1L17 H10 H9  H 0 1 N N N N N N 20.890 -20.961 24.974 -5.638 0.287  -0.948 H10 A1L17 31 
A1L17 H9  H10 H 0 1 N N N N N N 21.491 -20.449 26.587 -6.199 0.133  0.734  H9  A1L17 32 
A1L17 H7  H11 H 0 1 N N N N N N 29.777 -23.066 23.625 2.994  0.181  2.026  H7  A1L17 33 
# 
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 
A1L17 C   C1  SING Y N 1  
A1L17 C7  C   SING N N 2  
A1L17 C   C5  DOUB Y N 3  
A1L17 C1  C2  DOUB Y N 4  
A1L17 C1  C12 SING N N 5  
A1L17 C2  C3  SING Y N 6  
A1L17 C3  C4  DOUB Y N 7  
A1L17 C4  C5  SING Y N 8  
A1L17 C5  C14 SING N N 9  
A1L17 C12 C6  SING N N 10 
A1L17 C6  C7  SING Y N 11 
A1L17 C6  C11 DOUB Y N 12 
A1L17 C8  C7  DOUB Y N 13 
A1L17 C9  C8  SING Y N 14 
A1L17 C10 C9  DOUB Y N 15 
A1L17 C11 C10 SING Y N 16 
A1L17 C13 C12 SING N N 17 
A1L17 O   C12 SING N N 18 
A1L17 F   C13 SING N N 19 
A1L17 F1  C13 SING N N 20 
A1L17 F2  C13 SING N N 21 
A1L17 O1  C14 SING N N 22 
A1L17 C14 O2  DOUB N N 23 
A1L17 C15 O1  SING N N 24 
A1L17 C2  H   SING N N 25 
A1L17 C3  H1  SING N N 26 
A1L17 C4  H2  SING N N 27 
A1L17 C8  H3  SING N N 28 
A1L17 C9  H4  SING N N 29 
A1L17 C10 H5  SING N N 30 
A1L17 C11 H6  SING N N 31 
A1L17 C15 H8  SING N N 32 
A1L17 C15 H10 SING N N 33 
A1L17 C15 H9  SING N N 34 
A1L17 O   H7  SING N N 35 
# 
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 
A1L17 InChI            InChI                1.06  "InChI=1S/C16H11F3O3/c1-22-14(20)10-6-4-8-12-13(10)9-5-2-3-7-11(9)15(12,21)16(17,18)19/h2-8,21H,1H3/t15-/m1/s1" 
A1L17 InChIKey         InChI                1.06  STXAPIKTOCNBKD-OAHLLOKOSA-N                                                                                     
A1L17 SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1cccc2c1c3ccccc3[C@]2(O)C(F)(F)F"                                                                      
A1L17 SMILES           CACTVS               3.385 "COC(=O)c1cccc2c1c3ccccc3[C]2(O)C(F)(F)F"                                                                       
A1L17 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1cccc2c1-c3ccccc3[C@@]2(C(F)(F)F)O"                                                                    
A1L17 SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1cccc2c1-c3ccccc3C2(C(F)(F)F)O"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1L17 
_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        "methyl (9~{R})-9-oxidanyl-9-(trifluoromethyl)fluorene-4-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L17 "Create component" 2024-05-29 PDBJ 
A1L17 "Initial release"  2024-06-19 RCSB 
# 
