data_WFX
# 
_chem_comp.id                                    WFX 
_chem_comp.name                                  "4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 F2 N3 O5 S" 
_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                        451.444 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WFX 
_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        7FZH 
_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 
WFX C01 C1  C 0 1 N N N -1.525 5.552 21.639 5.101  0.133  0.570  C01 WFX 1  
WFX C02 C2  C 0 1 N N N -1.821 4.638 20.552 5.210  -1.217 -0.146 C02 WFX 2  
WFX C04 C3  C 0 1 Y N N 0.432  5.027 19.522 2.797  -1.441 0.373  C04 WFX 3  
WFX C05 C4  C 0 1 Y N N 0.825  5.488 20.919 2.652  -0.115 0.246  C05 WFX 4  
WFX C06 C5  C 0 1 N N N -0.180 5.593 22.042 3.827  0.844  0.110  C06 WFX 5  
WFX C10 C6  C 0 1 Y N N 2.803  5.585 19.584 0.375  -0.712 0.379  C10 WFX 6  
WFX C11 C7  C 0 1 Y N N 2.305  5.825 20.918 1.268  0.314  0.248  C11 WFX 7  
WFX C13 C8  C 0 1 Y N N 3.106  6.288 22.062 0.862  1.720  0.121  C13 WFX 8  
WFX C15 C9  C 0 1 Y N N 4.713  7.006 23.294 -0.256 3.520  -0.020 C15 WFX 9  
WFX C18 C10 C 0 1 N N N 6.077  7.503 23.677 -1.387 4.514  -0.082 C18 WFX 10 
WFX C19 C11 C 0 1 N N N 7.229  6.815 23.041 -1.429 5.604  0.991  C19 WFX 11 
WFX C20 C12 C 0 1 N N N 6.826  8.185 22.630 -1.039 5.958  -0.446 C20 WFX 12 
WFX C21 C13 C 0 1 N N N 4.676  5.731 18.054 -1.790 -1.657 0.544  C21 WFX 13 
WFX C22 C14 C 0 1 N N N 6.075  6.308 18.009 -3.257 -1.507 0.578  C22 WFX 14 
WFX C24 C15 C 0 1 N N N 6.740  6.331 16.686 -3.910 -1.278 -0.564 C24 WFX 15 
WFX C25 C16 C 0 1 N N N 8.054  6.939 16.593 -5.402 -1.104 -0.618 C25 WFX 16 
WFX C27 C17 C 0 1 N N N 8.275  7.129 18.889 -5.379 -1.034 1.770  C27 WFX 17 
WFX C28 C18 C 0 1 N N N 6.762  6.820 19.145 -3.971 -1.622 1.897  C28 WFX 18 
WFX C03 C19 C 0 1 N N N -1.043 4.695 19.347 4.134  -2.158 0.400  C03 WFX 19 
WFX F07 F1  F 0 1 N N N -3.160 4.617 20.275 6.476  -1.767 0.081  F07 WFX 20 
WFX F08 F2  F 0 1 N N N -1.602 3.394 21.161 5.019  -1.034 -1.520 F08 WFX 21 
WFX S09 S1  S 0 1 Y N N 1.664  5.029 18.553 1.236  -2.236 0.504  S09 WFX 22 
WFX N12 N1  N 0 1 N N N 4.092  5.900 19.296 -1.004 -0.571 0.411  N12 WFX 23 
WFX N14 N2  N 0 1 Y N N 4.374  6.693 22.045 -0.377 2.191  0.118  N14 WFX 24 
WFX N16 N3  N 0 1 Y N N 3.677  6.812 24.092 1.013  3.796  -0.090 N16 WFX 25 
WFX O17 O1  O 0 1 Y N N 2.634  6.341 23.315 1.674  2.782  -0.010 O17 WFX 26 
WFX O23 O2  O 0 1 N N N 4.081  5.201 17.143 -1.290 -2.762 0.637  O23 WFX 27 
WFX O26 O3  O 0 1 N N N 8.471  7.680 17.663 -5.994 -1.573 0.595  O26 WFX 28 
WFX C29 C20 C 0 1 N N N 6.097  5.876 15.472 -3.139 -1.191 -1.818 C29 WFX 29 
WFX O30 O4  O 0 1 N N N 6.257  4.700 15.065 -3.754 -0.838 -2.964 O30 WFX 30 
WFX O31 O5  O 0 1 N N N 5.372  6.741 14.831 -1.950 -1.438 -1.818 O31 WFX 31 
WFX H32 H1  H 0 1 N N N -1.815 6.564 21.320 5.060  -0.029 1.647  H32 WFX 32 
WFX H33 H2  H 0 1 N N N -2.131 5.254 22.508 5.969  0.746  0.327  H33 WFX 33 
WFX H37 H3  H 0 1 N N N -0.006 4.757 22.736 3.655  1.722  0.732  H37 WFX 34 
WFX H36 H4  H 0 1 N N N -0.009 6.545 22.565 3.933  1.146  -0.931 H36 WFX 35 
WFX H39 H5  H 0 1 N N N 6.208  7.852 24.712 -2.339 4.121  -0.438 H39 WFX 36 
WFX H41 H6  H 0 1 N N N 7.061  5.963 22.366 -2.409 5.928  1.340  H41 WFX 37 
WFX H40 H7  H 0 1 N N N 8.160  6.658 23.605 -0.639 5.602  1.742  H40 WFX 38 
WFX H42 H8  H 0 1 N N N 7.465  9.044 22.884 0.009  6.190  -0.641 H42 WFX 39 
WFX H43 H9  H 0 1 N N N 6.366  8.349 21.644 -1.762 6.516  -1.041 H43 WFX 40 
WFX H45 H10 H 0 1 N N N 8.784  6.130 16.444 -5.639 -0.049 -0.751 H45 WFX 41 
WFX H44 H11 H 0 1 N N N 8.053  7.598 15.713 -5.802 -1.672 -1.458 H44 WFX 42 
WFX H46 H12 H 0 1 N N N 8.847  6.192 18.955 -5.969 -1.303 2.647  H46 WFX 43 
WFX H47 H13 H 0 1 N N N 8.631  7.831 19.657 -5.317 0.051  1.690  H47 WFX 44 
WFX H48 H14 H 0 1 N N N 6.267  7.751 19.458 -4.041 -2.672 2.182  H48 WFX 45 
WFX H49 H15 H 0 1 N N N 6.693  6.078 19.954 -3.417 -1.075 2.659  H49 WFX 46 
WFX H34 H16 H 0 1 N N N -1.486 5.463 18.696 4.081  -3.052 -0.221 H34 WFX 47 
WFX H35 H17 H 0 1 N N N -1.111 3.713 18.855 4.378  -2.437 1.425  H35 WFX 48 
WFX H38 H18 H 0 1 N N N 4.656  6.279 20.030 -1.403 0.310  0.337  H38 WFX 49 
WFX H1  H19 H 0 1 N N N 5.778  4.577 14.254 -3.208 -0.795 -3.760 H1  WFX 50 
# 
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 
WFX O31 C29 DOUB N N 1  
WFX O30 C29 SING N N 2  
WFX C29 C24 SING N N 3  
WFX C25 C24 SING N N 4  
WFX C25 O26 SING N N 5  
WFX C24 C22 DOUB N N 6  
WFX O23 C21 DOUB N N 7  
WFX O26 C27 SING N N 8  
WFX C22 C21 SING N N 9  
WFX C22 C28 SING N N 10 
WFX C21 N12 SING N N 11 
WFX S09 C04 SING Y N 12 
WFX S09 C10 SING Y N 13 
WFX C27 C28 SING N N 14 
WFX N12 C10 SING N N 15 
WFX C03 C04 SING N N 16 
WFX C03 C02 SING N N 17 
WFX C04 C05 DOUB Y N 18 
WFX C10 C11 DOUB Y N 19 
WFX F07 C02 SING N N 20 
WFX C02 F08 SING N N 21 
WFX C02 C01 SING N N 22 
WFX C11 C05 SING Y N 23 
WFX C11 C13 SING N N 24 
WFX C05 C06 SING N N 25 
WFX C01 C06 SING N N 26 
WFX N14 C13 DOUB Y N 27 
WFX N14 C15 SING Y N 28 
WFX C13 O17 SING Y N 29 
WFX C20 C19 SING N N 30 
WFX C20 C18 SING N N 31 
WFX C19 C18 SING N N 32 
WFX C15 C18 SING N N 33 
WFX C15 N16 DOUB Y N 34 
WFX O17 N16 SING Y N 35 
WFX C01 H32 SING N N 36 
WFX C01 H33 SING N N 37 
WFX C06 H37 SING N N 38 
WFX C06 H36 SING N N 39 
WFX C18 H39 SING N N 40 
WFX C19 H41 SING N N 41 
WFX C19 H40 SING N N 42 
WFX C20 H42 SING N N 43 
WFX C20 H43 SING N N 44 
WFX C25 H45 SING N N 45 
WFX C25 H44 SING N N 46 
WFX C27 H46 SING N N 47 
WFX C27 H47 SING N N 48 
WFX C28 H48 SING N N 49 
WFX C28 H49 SING N N 50 
WFX C03 H34 SING N N 51 
WFX C03 H35 SING N N 52 
WFX N12 H38 SING N N 53 
WFX O30 H1  SING N N 54 
# 
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 
WFX SMILES           ACDLabs              12.01 "O=C(O)C=1COCCC=1C(=O)Nc1sc2CC(F)(F)CCc2c1c1nc(no1)C1CC1"                                                                                                
WFX InChI            InChI                1.06  "InChI=1S/C20H19F2N3O5S/c21-20(22)5-3-11-13(7-20)31-18(14(11)17-23-15(25-30-17)9-1-2-9)24-16(26)10-4-6-29-8-12(10)19(27)28/h9H,1-8H2,(H,24,26)(H,27,28)" 
WFX InChIKey         InChI                1.06  LVHQJWJYCWGAMI-UHFFFAOYSA-N                                                                                                                              
WFX SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1=C(CCOC1)C(=O)Nc2sc3CC(F)(F)CCc3c2c4onc(n4)C5CC5"                                                                                               
WFX SMILES           CACTVS               3.385 "OC(=O)C1=C(CCOC1)C(=O)Nc2sc3CC(F)(F)CCc3c2c4onc(n4)C5CC5"                                                                                               
WFX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CC(Cc2c1c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c4nc(no4)C5CC5)(F)F"                                                                                           
WFX SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC(Cc2c1c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c4nc(no4)C5CC5)(F)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 
WFX "SYSTEMATIC NAME" ACDLabs              12.01 "4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid"    
WFX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-bis(fluoranyl)-5,7-dihydro-4~{H}-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2~{H}-pyran-5-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 
WFX "Create component" 2023-05-12 RCSB 
WFX "Initial release"  2023-06-14 RCSB 
# 
