data_WE2
# 
_chem_comp.id                                    WE2 
_chem_comp.name                                  "6-(difluoromethyl)-5-(methoxycarbonyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 F5 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-12 
_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                        355.257 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WE2 
_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        7FZ4 
_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 
WE2 C01 C1  C 0 1 Y N N 3.955 6.406 18.969 -1.077 0.482  -0.257 C01 WE2 1  
WE2 C02 C2  C 0 1 Y N N 4.826 7.109 21.112 1.203  -0.258 -0.176 C02 WE2 2  
WE2 C04 C3  C 0 1 Y N N 3.808 6.379 21.710 0.729  -1.529 0.158  C04 WE2 3  
WE2 C05 C4  C 0 1 Y N N 4.897 7.140 19.691 0.284  0.774  -0.389 C05 WE2 4  
WE2 C07 C5  C 0 1 N N N 1.931 4.861 19.027 -2.926 -1.146 0.226  C07 WE2 5  
WE2 C10 C6  C 0 1 N N N 3.615 6.274 23.210 1.709  -2.650 0.390  C10 WE2 6  
WE2 C11 C7  C 0 1 N N N 5.999 7.907 19.004 0.747  2.161  -0.751 C11 WE2 7  
WE2 O12 O1  O 0 1 N N N 6.591 7.122 22.633 3.364  0.385  0.773  O12 WE2 8  
WE2 C21 C8  C 0 1 N N N 7.413 7.178 19.099 0.966  2.976  0.526  C21 WE2 9  
WE2 C22 C9  C 0 1 N N N 7.434 7.789 23.586 4.785  0.613  0.576  C22 WE2 10 
WE2 C23 C10 C 0 1 N N N 7.462 5.951 18.167 1.554  4.341  0.165  C23 WE2 11 
WE2 C24 C11 C 0 1 N N N 8.606 8.095 18.778 -0.372 3.170  1.242  C24 WE2 12 
WE2 C03 C12 C 0 1 Y N N 2.981 5.699 19.676 -1.462 -0.818 0.080  C03 WE2 13 
WE2 N06 N1  N 0 1 Y N N 2.903 5.683 21.034 -0.562 -1.761 0.272  N06 WE2 14 
WE2 C08 C13 C 0 1 N N N 5.778 7.880 21.911 2.653  -0.007 -0.301 C08 WE2 15 
WE2 C09 C14 C 0 1 N N N 4.029 6.344 17.472 -2.093 1.535  -0.464 C09 WE2 16 
WE2 O13 O2  O 0 1 N N N 4.367 5.257 16.958 -2.460 2.217  0.471  O13 WE2 17 
WE2 F14 F1  F 0 1 N N N 0.845 4.685 19.770 -3.435 -1.562 -1.009 F14 WE2 18 
WE2 F15 F2  F 0 1 N N N 2.391 3.617 18.741 -3.083 -2.171 1.165  F15 WE2 19 
WE2 F16 F3  F 0 1 N N N 1.537 5.398 17.846 -3.618 -0.009 0.657  F16 WE2 20 
WE2 O17 O3  O 0 1 N N N 5.799 9.109 21.979 3.205  -0.155 -1.373 O17 WE2 21 
WE2 F18 F4  F 0 1 N N N 4.165 7.325 23.814 1.118  -3.868 0.036  F18 WE2 22 
WE2 F19 F5  F 0 1 N N N 2.365 6.447 23.550 2.851  -2.441 -0.391 F19 WE2 23 
WE2 O20 O4  O 0 1 N N N 3.754 7.358 16.837 -2.612 1.737  -1.691 O20 WE2 24 
WE2 H25 H1  H 0 1 N N N 4.028 5.320 23.569 1.989  -2.675 1.444  H25 WE2 25 
WE2 H27 H2  H 0 1 N N N 5.736 8.025 17.943 1.683  2.098  -1.307 H27 WE2 26 
WE2 H26 H3  H 0 1 N N N 6.083 8.898 19.474 -0.010 2.647  -1.367 H26 WE2 27 
WE2 H29 H4  H 0 1 N N N 7.528 6.822 20.133 1.655  2.444  1.182  H29 WE2 28 
WE2 H30 H5  H 0 1 N N N 8.052 7.047 24.112 4.927  1.395  -0.170 H30 WE2 29 
WE2 H32 H6  H 0 1 N N N 8.086 8.504 23.062 5.237  0.924  1.518  H32 WE2 30 
WE2 H31 H7  H 0 1 N N N 6.810 8.328 24.314 5.256  -0.308 0.234  H31 WE2 31 
WE2 H34 H8  H 0 1 N N N 8.446 5.466 18.250 0.864  4.872  -0.491 H34 WE2 32 
WE2 H35 H9  H 0 1 N N N 6.676 5.238 18.458 1.710  4.921  1.075  H35 WE2 33 
WE2 H33 H10 H 0 1 N N N 7.299 6.273 17.128 2.507  4.203  -0.345 H33 WE2 34 
WE2 H36 H11 H 0 1 N N N 9.542 7.524 18.864 -0.791 2.197  1.499  H36 WE2 35 
WE2 H38 H12 H 0 1 N N N 8.506 8.482 17.753 -0.216 3.750  2.152  H38 WE2 36 
WE2 H37 H13 H 0 1 N N N 8.623 8.936 19.487 -1.062 3.701  0.586  H37 WE2 37 
WE2 H1  H14 H 0 1 N N N 3.839 7.183 15.907 -3.273 2.437  -1.777 H1  WE2 38 
# 
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 
WE2 C01 C03 DOUB Y N 1  
WE2 C01 C05 SING Y N 2  
WE2 C01 C09 SING N N 3  
WE2 C02 C04 SING Y N 4  
WE2 C02 C05 DOUB Y N 5  
WE2 C02 C08 SING N N 6  
WE2 C03 N06 SING Y N 7  
WE2 C03 C07 SING N N 8  
WE2 C04 N06 DOUB Y N 9  
WE2 C04 C10 SING N N 10 
WE2 C05 C11 SING N N 11 
WE2 C07 F14 SING N N 12 
WE2 C07 F15 SING N N 13 
WE2 C07 F16 SING N N 14 
WE2 C08 O12 SING N N 15 
WE2 C08 O17 DOUB N N 16 
WE2 C09 O13 DOUB N N 17 
WE2 C09 O20 SING N N 18 
WE2 C10 F18 SING N N 19 
WE2 C10 F19 SING N N 20 
WE2 C11 C21 SING N N 21 
WE2 O12 C22 SING N N 22 
WE2 C21 C23 SING N N 23 
WE2 C21 C24 SING N N 24 
WE2 C10 H25 SING N N 25 
WE2 C11 H27 SING N N 26 
WE2 C11 H26 SING N N 27 
WE2 C21 H29 SING N N 28 
WE2 C22 H30 SING N N 29 
WE2 C22 H32 SING N N 30 
WE2 C22 H31 SING N N 31 
WE2 C23 H34 SING N N 32 
WE2 C23 H35 SING N N 33 
WE2 C23 H33 SING N N 34 
WE2 C24 H36 SING N N 35 
WE2 C24 H38 SING N N 36 
WE2 C24 H37 SING N N 37 
WE2 O20 H1  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 
WE2 SMILES           ACDLabs              12.01 "FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)O)C(=O)OC)C(F)F"                                                                    
WE2 InChI            InChI                1.06  "InChI=1S/C14H14F5NO4/c1-5(2)4-6-7(13(23)24-3)9(11(15)16)20-10(14(17,18)19)8(6)12(21)22/h5,11H,4H2,1-3H3,(H,21,22)" 
WE2 InChIKey         InChI                1.06  HWCYWFXTWKPSIT-UHFFFAOYSA-N                                                                                         
WE2 SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1c(CC(C)C)c(C(O)=O)c(nc1C(F)F)C(F)(F)F"                                                                    
WE2 SMILES           CACTVS               3.385 "COC(=O)c1c(CC(C)C)c(C(O)=O)c(nc1C(F)F)C(F)(F)F"                                                                    
WE2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Cc1c(c(nc(c1C(=O)O)C(F)(F)F)C(F)F)C(=O)OC"                                                                    
WE2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)Cc1c(c(nc(c1C(=O)O)C(F)(F)F)C(F)F)C(=O)OC"                                                                    
# 
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 
WE2 "SYSTEMATIC NAME" ACDLabs              12.01 "6-(difluoromethyl)-5-(methoxycarbonyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylic acid"     
WE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[bis(fluoranyl)methyl]-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-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 
WE2 "Create component" 2023-05-12 RCSB 
WE2 "Initial release"  2023-06-14 RCSB 
# 
