data_WLF
# 
_chem_comp.id                                    WLF 
_chem_comp.name                                  "1-{[4-chloro-2-(trifluoromethyl)phenyl]carbamamido}cyclopentane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 Cl F3 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-15 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        350.721 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WLF 
_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        7G0T 
_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 
WLF C01  C1  C  0 1 N N N -6.373 6.923 -16.160 3.558  -0.124 -0.085 C01  WLF 1  
WLF C04  C2  C  0 1 N N N -7.595 6.979 -17.039 3.853  -1.263 0.922  C04  WLF 2  
WLF C05  C3  C  0 1 N N N -5.931 5.484 -15.957 3.451  -0.668 -1.486 C05  WLF 3  
WLF C06  C4  C  0 1 N N N -4.695 7.802 -18.015 1.145  -0.062 0.246  C06  WLF 4  
WLF C07  C5  C  0 1 N N N -7.667 8.811 -15.505 5.382  0.568  1.431  C07  WLF 5  
WLF O12  O1  O  0 1 N N N -3.833 8.636 -18.354 1.098  -1.228 -0.097 O12  WLF 6  
WLF C13  C6  C  0 1 Y N N -4.576 6.688 -20.265 -1.226 -0.051 0.455  C13  WLF 7  
WLF C15  C7  C  0 1 Y N N -3.439 5.858 -20.329 -1.333 -1.416 0.688  C15  WLF 8  
WLF C16  C8  C  0 1 Y N N -4.487 7.137 -22.672 -3.568 0.045  -0.047 C16  WLF 9  
WLF C17  C9  C  0 1 N N N -6.319 8.238 -21.416 -2.235 2.159  -0.167 C17  WLF 10 
WLF C18  C10 C  0 1 Y N N -2.816 5.713 -21.569 -2.555 -2.045 0.553  C18  WLF 11 
WLF C19  C11 C  0 1 Y N N -3.337 6.341 -22.730 -3.673 -1.315 0.185  C19  WLF 12 
WLF N02  N1  N  0 1 N N N -5.310 7.823 -16.671 2.329  0.581  0.285  N02  WLF 13 
WLF C03  C12 C  0 1 N N N -6.831 7.656 -14.911 4.777  0.815  0.038  C03  WLF 14 
WLF C08  C13 C  0 1 N N N -8.200 8.313 -16.840 4.511  -0.512 2.106  C08  WLF 15 
WLF O09  O2  O  0 1 N N N -4.926 5.000 -16.593 4.430  -0.712 -2.193 O09  WLF 16 
WLF O10  O3  O  0 1 N N N -6.539 4.726 -15.184 2.269  -1.105 -1.948 O10  WLF 17 
WLF N11  N2  N  0 1 N N N -5.146 6.804 -18.941 0.014  0.587  0.586  N11  WLF 18 
WLF C14  C14 C  0 1 Y N N -5.112 7.328 -21.431 -2.348 0.678  0.087  C14  WLF 19 
WLF F20  F1  F  0 1 N N N -7.043 8.037 -20.313 -3.489 2.668  -0.521 F20  WLF 20 
WLF F21  F2  F  0 1 N N N -5.891 9.516 -21.435 -1.783 2.798  0.993  F21  WLF 21 
WLF F22  F3  F  0 1 N N N -7.075 8.094 -22.540 -1.328 2.386  -1.207 F22  WLF 22 
WLF CL23 CL1 CL 0 0 N N N -2.583 6.106 -24.292 -5.208 -2.108 0.017  CL23 WLF 23 
WLF H27  H1  H  0 1 N N N -7.310 6.845 -18.093 2.930  -1.748 1.238  H27  WLF 24 
WLF H28  H2  H  0 1 N N N -8.307 6.193 -16.749 4.545  -1.988 0.493  H28  WLF 25 
WLF H30  H3  H  0 1 N N N -8.500 9.062 -14.833 6.409  0.213  1.334  H30  WLF 26 
WLF H29  H4  H  0 1 N N N -7.036 9.699 -15.655 5.359  1.487  2.017  H29  WLF 27 
WLF H35  H5  H  0 1 N N N -3.064 5.353 -19.451 -0.461 -1.986 0.975  H35  WLF 28 
WLF H36  H6  H  0 1 N N N -4.885 7.595 -23.565 -4.442 0.612  -0.334 H36  WLF 29 
WLF H37  H7  H  0 1 N N N -1.922 5.112 -21.647 -2.639 -3.106 0.734  H37  WLF 30 
WLF H24  H8  H  0 1 N N N -4.973 8.519 -16.037 2.366  1.512  0.558  H24  WLF 31 
WLF H25  H9  H  0 1 N N N -7.445 7.007 -14.269 5.508  0.580  -0.734 H25  WLF 32 
WLF H26  H10 H  0 1 N N N -5.975 8.037 -14.335 4.458  1.853  -0.052 H26  WLF 33 
WLF H31  H11 H  0 1 N N N -7.902 8.994 -17.650 3.750  -0.050 2.735  H31  WLF 34 
WLF H32  H12 H  0 1 N N N -9.297 8.236 -16.811 5.131  -1.191 2.692  H32  WLF 35 
WLF H1   H13 H  0 1 N N N -6.132 3.868 -15.197 2.250  -1.446 -2.853 H1   WLF 36 
WLF H34  H14 H  0 1 N N N -5.871 6.174 -18.665 0.058  1.496  0.921  H34  WLF 37 
# 
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 
WLF C01 N02  SING N N 1  
WLF C01 C03  SING N N 2  
WLF C01 C04  SING N N 3  
WLF C01 C05  SING N N 4  
WLF N02 C06  SING N N 5  
WLF C03 C07  SING N N 6  
WLF C04 C08  SING N N 7  
WLF C07 C08  SING N N 8  
WLF C05 O09  DOUB N N 9  
WLF C05 O10  SING N N 10 
WLF C06 N11  SING N N 11 
WLF C06 O12  DOUB N N 12 
WLF N11 C13  SING N N 13 
WLF C13 C14  DOUB Y N 14 
WLF C13 C15  SING Y N 15 
WLF C14 C16  SING Y N 16 
WLF C14 C17  SING N N 17 
WLF C15 C18  DOUB Y N 18 
WLF C16 C19  DOUB Y N 19 
WLF C18 C19  SING Y N 20 
WLF C17 F20  SING N N 21 
WLF C17 F21  SING N N 22 
WLF C17 F22  SING N N 23 
WLF C19 CL23 SING N N 24 
WLF C04 H27  SING N N 25 
WLF C04 H28  SING N N 26 
WLF C07 H30  SING N N 27 
WLF C07 H29  SING N N 28 
WLF C15 H35  SING N N 29 
WLF C16 H36  SING N N 30 
WLF C18 H37  SING N N 31 
WLF N02 H24  SING N N 32 
WLF C03 H25  SING N N 33 
WLF C03 H26  SING N N 34 
WLF C08 H31  SING N N 35 
WLF C08 H32  SING N N 36 
WLF O10 H1   SING N N 37 
WLF N11 H34  SING N N 38 
# 
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 
WLF SMILES           ACDLabs              12.01 "O=C(NC1(CCCC1)C(=O)O)Nc1ccc(Cl)cc1C(F)(F)F"                                                                                         
WLF InChI            InChI                1.06  "InChI=1S/C14H14ClF3N2O3/c15-8-3-4-10(9(7-8)14(16,17)18)19-12(23)20-13(11(21)22)5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,21,22)(H2,19,20,23)" 
WLF InChIKey         InChI                1.06  ODLNGMALGLLBFG-UHFFFAOYSA-N                                                                                                          
WLF SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1(CCCC1)NC(=O)Nc2ccc(Cl)cc2C(F)(F)F"                                                                                         
WLF SMILES           CACTVS               3.385 "OC(=O)C1(CCCC1)NC(=O)Nc2ccc(Cl)cc2C(F)(F)F"                                                                                         
WLF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)C(F)(F)F)NC(=O)NC2(CCCC2)C(=O)O"                                                                                       
WLF SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)C(F)(F)F)NC(=O)NC2(CCCC2)C(=O)O"                                                                                       
# 
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 
WLF "SYSTEMATIC NAME" ACDLabs              12.01 "1-{[4-chloro-2-(trifluoromethyl)phenyl]carbamamido}cyclopentane-1-carboxylic acid"       
WLF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[[4-chloranyl-2-(trifluoromethyl)phenyl]carbamoylamino]cyclopentane-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 
WLF "Create component" 2023-05-15 RCSB 
WLF "Initial release"  2023-06-14 RCSB 
# 
