data_W1F
# 
_chem_comp.id                                    W1F 
_chem_comp.name                                  "4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methoxy-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-24 
_chem_comp.pdbx_modified_date                    2023-11-10 
_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                        277.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W1F 
_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        8OU7 
_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 
W1F C1  C1  C 0 1 N N S N N N 24.878 18.073 -7.480  -2.163 0.674  -0.889 C1  W1F 1  
W1F N2  N1  N 0 1 N N N N N N 25.756 18.975 -8.209  -0.919 -0.064 -0.657 N2  W1F 2  
W1F C3  C2  C 0 1 N N N N N N 22.561 17.842 -6.659  -3.510 -1.418 -0.833 C3  W1F 3  
W1F C4  C3  C 0 1 N N N N N N 22.321 16.651 -7.536  -4.064 -0.945 0.485  C4  W1F 4  
W1F C5  C4  C 0 1 N N N N N N 24.665 16.790 -8.243  -2.790 1.033  0.431  C5  W1F 5  
W1F C6  C5  C 0 1 N N N N N N 26.860 19.482 -7.664  0.232  0.605  -0.447 C6  W1F 6  
W1F C10 C6  C 0 1 Y N N N N N 29.914 21.245 -10.117 3.833  -1.537 0.225  C10 W1F 7  
W1F C11 C7  C 0 1 Y N N N N N 30.052 21.045 -8.733  2.638  -2.222 0.007  C11 W1F 8  
W1F C12 C8  C 0 1 Y N N N N N 29.036 20.489 -7.994  1.479  -1.535 -0.209 C12 W1F 9  
W1F C13 C9  C 0 1 N N N N N N 26.073 20.503 -11.728 3.954  2.553  0.233  C13 W1F 10 
W1F C2  C10 C 0 1 N N N N N N 23.558 18.807 -7.241  -3.136 -0.201 -1.687 C2  W1F 11 
W1F N1  N2  N 0 1 N N N N N N 23.451 16.151 -8.151  -3.677 0.220  1.026  N1  W1F 12 
W1F O1  O1  O 0 1 N N N N N N 25.574 16.350 -8.921  -2.489 2.077  0.969  O1  W1F 13 
W1F O2  O2  O 0 1 N N N N N N 21.349 15.967 -7.443  -4.877 -1.630 1.068  O2  W1F 14 
W1F O3  O3  O 0 1 N N N N N N 27.132 19.221 -6.480  0.238  1.822  -0.449 O3  W1F 15 
W1F C7  C11 C 0 1 Y N N N N N 27.828 20.124 -8.582  1.483  -0.136 -0.213 C7  W1F 16 
W1F C8  C12 C 0 1 Y N N N N N 27.690 20.317 -9.977  2.683  0.559  0.006  C8  W1F 17 
W1F C9  C13 C 0 1 Y N N N N N 28.727 20.835 -10.738 3.853  -0.148 0.224  C9  W1F 18 
W1F N3  N3  N 0 1 N N N N N N 30.947 21.818 -10.855 5.007  -2.246 0.449  N3  W1F 19 
W1F O4  O4  O 0 1 N N N N N N 26.559 19.835 -10.558 2.696  1.915  0.003  O4  W1F 20 
W1F H1  H1  H 0 1 N N N N N N 25.326 17.834 -6.504  -1.948 1.584  -1.450 H1  W1F 21 
W1F H7  H2  H 0 1 N N N N N N 25.523 19.222 -9.150  -0.923 -1.034 -0.655 H7  W1F 22 
W1F H5  H3  H 0 1 N N N N N N 21.606 18.369 -6.514  -2.623 -2.026 -0.658 H5  W1F 23 
W1F H4  H4  H 0 1 N N N N N N 22.938 17.492 -5.687  -4.262 -2.011 -1.353 H4  W1F 24 
W1F H9  H5  H 0 1 N N N N N N 30.970 21.333 -8.243  2.631  -3.302 0.008  H9  W1F 25 
W1F H10 H6  H 0 1 N N N N N N 29.177 20.332 -6.935  0.558  -2.072 -0.378 H10 W1F 26 
W1F H14 H7  H 0 1 N N N N N N 25.159 20.004 -12.083 3.824  3.634  0.206  H14 W1F 27 
W1F H15 H8  H 0 1 N N N N N N 25.847 21.552 -11.484 4.337  2.258  1.210  H15 W1F 28 
W1F H13 H9  H 0 1 N N N N N N 26.840 20.467 -12.516 4.660  2.251  -0.540 H13 W1F 29 
W1F H3  H10 H 0 1 N N N N N N 23.720 19.638 -6.539  -4.033 0.371  -1.923 H3  W1F 30 
W1F H2  H11 H 0 1 N N N N N N 23.177 19.201 -8.195  -2.658 -0.534 -2.608 H2  W1F 31 
W1F H6  H12 H 0 1 N N N N N N 23.381 15.244 -8.566  -4.052 0.485  1.880  H6  W1F 32 
W1F H8  H13 H 0 1 N N N N N N 28.620 20.922 -11.809 4.780  0.380  0.393  H8  W1F 33 
W1F H12 H14 H 0 1 N N N N N N 31.707 22.045 -10.246 4.995  -3.216 0.454  H12 W1F 34 
W1F H11 H15 H 0 1 N N N N N N 31.259 21.170 -11.550 5.839  -1.771 0.601  H11 W1F 35 
# 
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 
W1F C13 O4  SING N N 1  
W1F N3  C10 SING N N 2  
W1F C9  C10 DOUB Y N 3  
W1F C9  C8  SING Y N 4  
W1F O4  C8  SING N N 5  
W1F C10 C11 SING Y N 6  
W1F C8  C7  DOUB Y N 7  
W1F O1  C5  DOUB N N 8  
W1F C11 C12 DOUB Y N 9  
W1F C7  C12 SING Y N 10 
W1F C7  C6  SING N N 11 
W1F C5  N1  SING N N 12 
W1F C5  C1  SING N N 13 
W1F N2  C6  SING N N 14 
W1F N2  C1  SING N N 15 
W1F N1  C4  SING N N 16 
W1F C6  O3  DOUB N N 17 
W1F C4  O2  DOUB N N 18 
W1F C4  C3  SING N N 19 
W1F C1  C2  SING N N 20 
W1F C2  C3  SING N N 21 
W1F C1  H1  SING N N 22 
W1F N2  H7  SING N N 23 
W1F C3  H5  SING N N 24 
W1F C3  H4  SING N N 25 
W1F C11 H9  SING N N 26 
W1F C12 H10 SING N N 27 
W1F C13 H14 SING N N 28 
W1F C13 H15 SING N N 29 
W1F C13 H13 SING N N 30 
W1F C2  H3  SING N N 31 
W1F C2  H2  SING N N 32 
W1F N1  H6  SING N N 33 
W1F C9  H8  SING N N 34 
W1F N3  H12 SING N N 35 
W1F N3  H11 SING N N 36 
# 
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 
W1F InChI            InChI                1.06  "InChI=1S/C13H15N3O4/c1-20-10-6-7(14)2-3-8(10)12(18)15-9-4-5-11(17)16-13(9)19/h2-3,6,9H,4-5,14H2,1H3,(H,15,18)(H,16,17,19)/t9-/m0/s1" 
W1F InChIKey         InChI                1.06  SLGDHJMSLPDYEO-VIFPVBQESA-N                                                                                                           
W1F SMILES_CANONICAL CACTVS               3.385 "COc1cc(N)ccc1C(=O)N[C@H]2CCC(=O)NC2=O"                                                                                               
W1F SMILES           CACTVS               3.385 "COc1cc(N)ccc1C(=O)N[CH]2CCC(=O)NC2=O"                                                                                                
W1F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1C(=O)N[C@H]2CCC(=O)NC2=O)N"                                                                                               
W1F SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1C(=O)NC2CCC(=O)NC2=O)N"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           W1F 
_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        "4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methoxy-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W1F "Create component" 2023-04-24 PDBE 
W1F "Initial release"  2023-11-15 RCSB 
# 
