data_WP2
# 
_chem_comp.id                                    WP2 
_chem_comp.name                                  "(5~{S})-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 F2 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-10 
_chem_comp.pdbx_modified_date                    2024-02-16 
_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                        362.394 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WP2 
_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        8QRT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
WP2 C1  C1  C 0 1 N N N N N N -12.062 -1.207 19.635 5.504  1.628  0.211  C1  WP2 1  
WP2 C2  C2  C 0 1 Y N N N N N -11.604 0.109  20.174 5.251  0.172  -0.083 C2  WP2 2  
WP2 C4  C3  C 0 1 Y N N N N N -11.932 2.261  20.829 5.867  -1.976 -0.590 C4  WP2 3  
WP2 C7  C4  C 0 1 N N N N N N -9.197  -0.532 20.489 2.755  0.360  0.153  C7  WP2 4  
WP2 C10 C5  C 0 1 N N S N N N -7.206  -1.631 21.159 0.471  1.021  0.096  C10 WP2 5  
WP2 C11 C6  C 0 1 N N N N N N -5.704  -1.711 20.950 0.024  1.336  -1.337 C11 WP2 6  
WP2 C12 C7  C 0 1 N N N N N N -5.167  -1.952 22.376 -1.395 1.906  -1.097 C12 WP2 7  
WP2 N13 N1  N 0 1 N N N N N N -6.326  -2.335 23.208 -1.834 1.340  0.186  N13 WP2 8  
WP2 C14 C8  C 0 1 N N N N N N -6.208  -2.764 24.609 -3.225 1.314  0.645  C14 WP2 9  
WP2 C16 C9  C 0 1 Y N N N N N -5.436  -5.126 24.712 -3.843 -1.090 0.980  C16 WP2 10 
WP2 C20 C10 C 0 1 Y N N N N N -7.880  -5.989 25.709 -5.137 -1.171 -1.465 C20 WP2 11 
WP2 C21 C11 C 0 1 Y N N N N N -7.658  -4.667 25.411 -4.531 0.000  -1.041 C21 WP2 12 
WP2 C23 C12 C 0 1 N N N N N N -7.489  -2.151 22.551 -0.792 0.847  0.885  C23 WP2 13 
WP2 C3  C13 C 0 1 Y N N N N N -12.475 1.146  20.357 6.264  -0.721 -0.350 C3  WP2 14 
WP2 S5  S1  S 0 1 Y N N N N N -10.202 2.064  21.129 4.116  -2.085 -0.480 S5  WP2 15 
WP2 C6  C14 C 0 1 Y N N N N N -10.322 0.384  20.559 4.001  -0.371 -0.102 C6  WP2 16 
WP2 N8  N2  N 0 1 N N N N N N -9.200  -1.737 20.034 2.657  1.624  0.426  N8  WP2 17 
WP2 O9  O1  O 0 1 N N N N N N -7.896  -2.319 20.117 1.317  2.040  0.628  O9  WP2 18 
WP2 C15 C15 C 0 1 Y N N N N N -6.438  -4.221 24.924 -3.884 0.040  0.182  C15 WP2 19 
WP2 F17 F1  F 0 1 N N N N N N -4.238  -4.694 24.233 -3.216 -1.051 2.176  F17 WP2 20 
WP2 C18 C16 C 0 1 Y N N N N N -5.637  -6.453 25.010 -4.449 -2.260 0.554  C18 WP2 21 
WP2 C19 C17 C 0 1 Y N N N N N -6.843  -6.880 25.515 -5.095 -2.299 -0.668 C19 WP2 22 
WP2 F22 F2  F 0 1 N N N N N N -8.642  -3.808 25.616 -4.572 1.103  -1.820 F22 WP2 23 
WP2 O24 O2  O 0 1 N N N N N N -8.591  -2.400 23.018 -0.865 0.341  1.985  O24 WP2 24 
WP2 C25 C18 C 0 1 N N N N N N -7.780  -0.220 20.940 1.355  -0.231 0.136  C25 WP2 25 
WP2 H1  H1  H 0 1 N N N N N N -11.970 -1.207 18.539 5.491  2.195  -0.720 H1  WP2 26 
WP2 H2  H2  H 0 1 N N N N N N -11.440 -2.011 20.055 4.728  2.005  0.877  H2  WP2 27 
WP2 H3  H3  H 0 1 N N N N N N -13.113 -1.372 19.915 6.478  1.738  0.689  H3  WP2 28 
WP2 H4  H4  H 0 1 N N N N N N -12.479 3.175  21.007 6.526  -2.801 -0.818 H4  WP2 29 
WP2 H5  H5  H 0 1 N N N N N N -5.442  -2.545 20.283 0.673  2.083  -1.793 H5  WP2 30 
WP2 H6  H6  H 0 1 N N N N N N -5.312  -0.771 20.534 -0.015 0.431  -1.942 H6  WP2 31 
WP2 H7  H7  H 0 1 N N N N N N -4.422  -2.761 22.369 -1.360 2.993  -1.036 H7  WP2 32 
WP2 H8  H8  H 0 1 N N N N N N -4.706  -1.033 22.768 -2.066 1.593  -1.897 H8  WP2 33 
WP2 H9  H9  H 0 1 N N N N N N -5.190  -2.513 24.943 -3.249 1.360  1.734  H9  WP2 34 
WP2 H10 H10 H 0 1 N N N N N N -6.939  -2.184 25.192 -3.760 2.170  0.234  H10 WP2 35 
WP2 H11 H11 H 0 1 N N N N N N -8.837  -6.322 26.084 -5.642 -1.202 -2.419 H11 WP2 36 
WP2 H12 H12 H 0 1 N N N N N N -13.528 1.064  20.134 7.304  -0.430 -0.366 H12 WP2 37 
WP2 H13 H13 H 0 1 N N N N N N -4.842  -7.165 24.846 -4.417 -3.142 1.176  H13 WP2 38 
WP2 H14 H14 H 0 1 N N N N N N -6.980  -7.922 25.762 -5.567 -3.212 -0.999 H14 WP2 39 
WP2 H15 H15 H 0 1 N N N N N N -7.222  0.324  20.163 1.204  -0.843 -0.754 H15 WP2 40 
WP2 H16 H16 H 0 1 N N N N N N -7.775  0.364  21.872 1.167  -0.808 1.041  H16 WP2 41 
# 
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 
WP2 C1  C2  SING N N 1  
WP2 N8  O9  SING N N 2  
WP2 N8  C7  DOUB N N 3  
WP2 O9  C10 SING N N 4  
WP2 C2  C3  SING Y N 5  
WP2 C2  C6  DOUB Y N 6  
WP2 C3  C4  DOUB Y N 7  
WP2 C7  C6  SING N N 8  
WP2 C7  C25 SING N N 9  
WP2 C6  S5  SING Y N 10 
WP2 C4  S5  SING Y N 11 
WP2 C25 C10 SING N N 12 
WP2 C11 C10 SING N N 13 
WP2 C11 C12 SING N N 14 
WP2 C10 C23 SING N N 15 
WP2 C12 N13 SING N N 16 
WP2 C23 O24 DOUB N N 17 
WP2 C23 N13 SING N N 18 
WP2 N13 C14 SING N N 19 
WP2 F17 C16 SING N N 20 
WP2 C14 C15 SING N N 21 
WP2 C16 C15 DOUB Y N 22 
WP2 C16 C18 SING Y N 23 
WP2 C15 C21 SING Y N 24 
WP2 C18 C19 DOUB Y N 25 
WP2 C21 F22 SING N N 26 
WP2 C21 C20 DOUB Y N 27 
WP2 C19 C20 SING Y N 28 
WP2 C1  H1  SING N N 29 
WP2 C1  H2  SING N N 30 
WP2 C1  H3  SING N N 31 
WP2 C4  H4  SING N N 32 
WP2 C11 H5  SING N N 33 
WP2 C11 H6  SING N N 34 
WP2 C12 H7  SING N N 35 
WP2 C12 H8  SING N N 36 
WP2 C14 H9  SING N N 37 
WP2 C14 H10 SING N N 38 
WP2 C20 H11 SING N N 39 
WP2 C3  H12 SING N N 40 
WP2 C18 H13 SING N N 41 
WP2 C19 H14 SING N N 42 
WP2 C25 H15 SING N N 43 
WP2 C25 H16 SING N N 44 
# 
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 
WP2 InChI            InChI                1.06  "InChI=1S/C18H16F2N2O2S/c1-11-5-8-25-16(11)15-9-18(24-21-15)6-7-22(17(18)23)10-12-13(19)3-2-4-14(12)20/h2-5,8H,6-7,9-10H2,1H3/t18-/m0/s1" 
WP2 InChIKey         InChI                1.06  LDAZTXWVKWXAJU-SFHVURJKSA-N                                                                                                               
WP2 SMILES_CANONICAL CACTVS               3.385 "Cc1ccsc1C2=NO[C@@]3(CCN(Cc4c(F)cccc4F)C3=O)C2"                                                                                           
WP2 SMILES           CACTVS               3.385 "Cc1ccsc1C2=NO[C]3(CCN(Cc4c(F)cccc4F)C3=O)C2"                                                                                             
WP2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccsc1C2=NO[C@]3(C2)CCN(C3=O)Cc4c(cccc4F)F"                                                                                            
WP2 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccsc1C2=NOC3(C2)CCN(C3=O)Cc4c(cccc4F)F"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           WP2 
_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        "(5~{S})-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WP2 "Create component" 2023-10-10 PDBE 
WP2 "Initial release"  2024-02-21 RCSB 
# 
