data_LWF
# 
_chem_comp.id                                    LWF 
_chem_comp.name                                  "(1~{R})-3,3-bis(fluoranyl)cyclohexane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 F2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-08 
_chem_comp.pdbx_modified_date                    2023-03-24 
_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                        164.150 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LWF 
_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        8HHU 
_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 
LWF F01 F1  F 0 1 N N N -18.867 -39.394 -2.648 1.800  -0.179 1.400  F01 LWF 1  
LWF C02 C6  C 0 1 N N N -18.621 -40.178 -1.563 1.609  -0.359 0.026  C02 LWF 2  
LWF F03 F2  F 0 1 N N N -17.346 -39.903 -1.159 2.535  -1.291 -0.455 F03 LWF 3  
LWF C04 C7  C 0 1 N N N -19.594 -39.818 -0.415 0.190  -0.871 -0.229 C04 LWF 4  
LWF C05 C8  C 0 1 N N R -21.010 -40.407 -0.527 -0.822 0.149  0.297  C05 LWF 5  
LWF C06 C9  C 0 1 N N N -21.715 -40.404 0.840  -2.220 -0.356 0.046  C06 LWF 6  
LWF O34 O5  O 0 1 N N N -21.082 -40.525 1.842  -2.389 -1.421 -0.498 O34 LWF 7  
LWF C35 C23 C 0 1 N N N -21.032 -41.844 -1.066 -0.624 1.483  -0.424 C35 LWF 8  
LWF C36 C24 C 0 1 N N N -20.136 -42.063 -2.295 0.794  1.995  -0.169 C36 LWF 9  
LWF C37 C25 C 0 1 N N N -18.690 -41.634 -2.036 1.807  0.976  -0.695 C37 LWF 10 
LWF H7  H7  H 0 1 N N N -19.153 -40.177 0.526  0.041  -1.011 -1.300 H7  LWF 11 
LWF H8  H8  H 0 1 N N N -19.686 -38.722 -0.382 0.049  -1.821 0.285  H8  LWF 12 
LWF H9  H9  H 0 1 N N N -21.591 -39.774 -1.214 -0.674 0.289  1.368  H9  LWF 13 
LWF H27 H27 H 0 1 N N N -22.067 -42.094 -1.343 -0.773 1.343  -1.495 H27 LWF 14 
LWF H28 H28 H 0 1 N N N -20.693 -42.519 -0.266 -1.346 2.209  -0.049 H28 LWF 15 
LWF H29 H29 H 0 1 N N N -20.536 -41.475 -3.135 0.936  2.946  -0.682 H29 LWF 16 
LWF H30 H30 H 0 1 N N N -20.148 -43.131 -2.557 0.943  2.135  0.902  H30 LWF 17 
LWF H31 H31 H 0 1 N N N -18.256 -42.284 -1.262 2.818  1.341  -0.513 H31 LWF 18 
LWF H32 H32 H 0 1 N N N -18.113 -41.737 -2.967 1.658  0.836  -1.766 H32 LWF 19 
LWF OXT OXT O 0 1 N Y N -23.166 -40.239 0.911  -3.277 0.378  0.427  OXT LWF 20 
LWF HXT HXT H 0 1 N Y N -23.442 -40.250 1.820  -4.154 0.014  0.244  HXT LWF 21 
# 
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 
LWF F01 C02 SING N N 1  
LWF C36 C37 SING N N 2  
LWF C36 C35 SING N N 3  
LWF C37 C02 SING N N 4  
LWF C02 F03 SING N N 5  
LWF C02 C04 SING N N 6  
LWF C35 C05 SING N N 7  
LWF C05 C04 SING N N 8  
LWF C05 C06 SING N N 9  
LWF C06 O34 DOUB N N 10 
LWF C04 H7  SING N N 11 
LWF C04 H8  SING N N 12 
LWF C05 H9  SING N N 13 
LWF C35 H27 SING N N 14 
LWF C35 H28 SING N N 15 
LWF C36 H29 SING N N 16 
LWF C36 H30 SING N N 17 
LWF C37 H31 SING N N 18 
LWF C37 H32 SING N N 19 
LWF C06 OXT SING N N 20 
LWF OXT HXT SING N N 21 
# 
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 
LWF InChI            InChI                1.06  "InChI=1S/C7H10F2O2/c8-7(9)3-1-2-5(4-7)6(10)11/h5H,1-4H2,(H,10,11)/t5-/m1/s1" 
LWF InChIKey         InChI                1.06  GSVZSOJKYXYXAX-RXMQYKEDSA-N                                                   
LWF SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H]1CCCC(F)(F)C1"                                                   
LWF SMILES           CACTVS               3.385 "OC(=O)[CH]1CCCC(F)(F)C1"                                                     
LWF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@H](CC(C1)(F)F)C(=O)O"                                                  
LWF SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC(CC(C1)(F)F)C(=O)O"                                                      
# 
_pdbx_chem_comp_identifier.comp_id           LWF 
_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        "(1~{R})-3,3-bis(fluoranyl)cyclohexane-1-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 
LWF "Create component" 2022-12-08 PDBJ 
LWF "Initial release"  2023-03-29 RCSB 
# 
