data_WCT
# 
_chem_comp.id                                    WCT 
_chem_comp.name                                  "3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 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                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        252.190 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WCT 
_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        7FOV 
_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 
WCT N1  N1  N 0 1 N N N 15.303 11.557 -42.843 -0.688 -0.150 -0.066 N1  WCT 1  
WCT C7  C1  C 0 1 N N S 14.873 12.509 -45.290 3.078  -0.570 -0.154 C7  WCT 2  
WCT C8  C2  C 0 1 N N N 15.390 12.869 -46.679 4.217  0.449  -0.114 C8  WCT 3  
WCT O1  O1  O 0 1 N N N 13.660 12.817 -41.973 -1.818 -2.035 -0.386 O1  WCT 4  
WCT C1  C3  C 0 1 Y N N 17.542 13.776 -39.838 -5.252 0.404  0.063  C1  WCT 5  
WCT C5  C4  C 0 1 N N N 14.485 10.842 -43.777 0.595  -0.846 -0.190 C5  WCT 6  
WCT C6  C5  C 0 1 N N N 14.905 11.040 -45.159 1.738  0.157  -0.025 C6  WCT 7  
WCT C4  C6  C 0 1 N N N 14.820 12.492 -41.994 -1.842 -0.838 -0.177 C4  WCT 8  
WCT C3  C7  C 0 1 Y N N 15.818 13.093 -41.071 -3.134 -0.138 -0.047 C3  WCT 9  
WCT C2  C8  C 0 1 Y N N 17.145 12.850 -40.876 -4.382 -0.691 -0.134 C2  WCT 10 
WCT F2  F1  F 0 1 N N N 14.585 12.634 -47.615 5.443  -0.215 -0.232 F2  WCT 11 
WCT F   F2  F 0 1 N N N 15.827 14.071 -46.806 4.073  1.353  -1.172 F   WCT 12 
WCT F1  F3  F 0 1 N N N 16.369 12.248 -46.988 4.179  1.144  1.100  F1  WCT 13 
WCT O2  O2  O 0 1 N N N 13.565 12.850 -45.217 3.225  -1.493 0.927  O2  WCT 14 
WCT O   O3  O 0 1 Y N N 15.487 14.077 -40.216 -3.323 1.175  0.188  O   WCT 15 
WCT N   N2  N 0 1 Y N N 16.492 14.471 -39.510 -4.499 1.450  0.240  N   WCT 16 
WCT C   C9  C 0 1 N N N 18.844 13.920 -39.221 -6.759 0.369  0.062  C   WCT 17 
WCT H1  H1  H 0 1 N N N 16.282 11.354 -42.818 -0.707 0.805  0.100  H1  WCT 18 
WCT H2  H2  H 0 1 N N N 15.489 12.990 -44.515 3.107  -1.111 -1.100 H2  WCT 19 
WCT H3  H3  H 0 1 N N N 13.446 11.188 -43.672 0.669  -1.612 0.583  H3  WCT 20 
WCT H4  H4  H 0 1 N N N 14.540 9.769  -43.543 0.661  -1.314 -1.172 H4  WCT 21 
WCT H5  H5  H 0 1 N N N 14.205 10.562 -45.860 1.671  0.625  0.958  H5  WCT 22 
WCT H6  H6  H 0 1 N N N 15.918 10.647 -45.328 1.664  0.923  -0.797 H6  WCT 23 
WCT H7  H7  H 0 1 N N N 17.764 12.126 -41.385 -4.641 -1.724 -0.312 H7  WCT 24 
WCT H8  H8  H 0 1 N N N 13.228 12.632 -44.356 3.208  -1.080 1.802  H8  WCT 25 
WCT H9  H9  H 0 1 N N N 18.799 14.698 -38.445 -7.125 0.534  -0.951 H9  WCT 26 
WCT H10 H10 H 0 1 N N N 19.141 12.964 -38.764 -7.100 -0.604 0.417  H10 WCT 27 
WCT H11 H11 H 0 1 N N N 19.582 14.206 -39.985 -7.141 1.150  0.719  H11 WCT 28 
# 
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 
WCT F2 C8  SING N N 1  
WCT F1 C8  SING N N 2  
WCT F  C8  SING N N 3  
WCT C8 C7  SING N N 4  
WCT C7 O2  SING N N 5  
WCT C7 C6  SING N N 6  
WCT C6 C5  SING N N 7  
WCT C5 N1  SING N N 8  
WCT N1 C4  SING N N 9  
WCT C4 O1  DOUB N N 10 
WCT C4 C3  SING N N 11 
WCT C3 C2  DOUB Y N 12 
WCT C3 O   SING Y N 13 
WCT C2 C1  SING Y N 14 
WCT O  N   SING Y N 15 
WCT C1 N   DOUB Y N 16 
WCT C1 C   SING N N 17 
WCT N1 H1  SING N N 18 
WCT C7 H2  SING N N 19 
WCT C5 H3  SING N N 20 
WCT C5 H4  SING N N 21 
WCT C6 H5  SING N N 22 
WCT C6 H6  SING N N 23 
WCT C2 H7  SING N N 24 
WCT O2 H8  SING N N 25 
WCT C  H9  SING N N 26 
WCT C  H10 SING N N 27 
WCT C  H11 SING N N 28 
# 
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 
WCT SMILES           ACDLabs              12.01 "O=C(NCCC(O)C(F)(F)F)c1cc(C)no1"                                                                           
WCT InChI            InChI                1.06  "InChI=1S/C9H11F3N2O3/c1-5-4-6(17-14-5)8(16)13-3-2-7(15)9(10,11)12/h4,7,15H,2-3H2,1H3,(H,13,16)/t7-/m0/s1" 
WCT InChIKey         InChI                1.06  UFYWGEDIOOTKBU-ZETCQYMHSA-N                                                                                
WCT SMILES_CANONICAL CACTVS               3.385 "Cc1cc(on1)C(=O)NCC[C@H](O)C(F)(F)F"                                                                       
WCT SMILES           CACTVS               3.385 "Cc1cc(on1)C(=O)NCC[CH](O)C(F)(F)F"                                                                        
WCT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(on1)C(=O)NCC[C@@H](C(F)(F)F)O"                                                                      
WCT SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(on1)C(=O)NCCC(C(F)(F)F)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 
WCT "SYSTEMATIC NAME" ACDLabs              12.01 "3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide"               
WCT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-methyl-~{N}-[(3~{S})-4,4,4-tris(fluoranyl)-3-oxidanyl-butyl]-1,2-oxazole-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WCT "Create component" 2022-09-02 RCSB 
WCT "Initial release"  2022-11-02 RCSB 
# 
