data_A1EE6
# 
_chem_comp.id                                    A1EE6 
_chem_comp.name                                  "N-[(4-fluorophenyl)methyl]-4-oxidanyl-butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 F N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Maybridge3_001920 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-07 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        211.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EE6 
_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        9KEC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1EE6 N1  N1  N 0 1 N N N N N N 37.004 -17.266 25.545 -0.518 -0.156 0.001  N1  A1EE6 1  
A1EE6 C4  C1  C 0 1 N N N N N N 36.713 -16.225 26.319 -1.830 -0.464 0.001  C4  A1EE6 2  
A1EE6 C5  C2  C 0 1 N N N N N N 38.376 -17.700 25.320 0.485  -1.224 -0.006 C5  A1EE6 3  
A1EE6 C6  C3  C 0 1 Y N N N N N 38.856 -17.364 23.933 1.865  -0.618 -0.003 C6  A1EE6 4  
A1EE6 C7  C4  C 0 1 Y N N N N N 38.185 -16.424 23.171 2.498  -0.347 1.196  C7  A1EE6 5  
A1EE6 C8  C5  C 0 1 Y N N N N N 38.616 -16.100 21.895 3.763  0.209  1.199  C8  A1EE6 6  
A1EE6 C10 C6  C 0 1 Y N N N N N 40.418 -17.665 22.124 3.764  0.218  -1.199 C10 A1EE6 7  
A1EE6 C1  C7  C 0 1 N N N N N N 33.757 -14.370 27.849 -5.310 1.134  0.002  C1  A1EE6 8  
A1EE6 C11 C8  C 0 1 Y N N N N N 39.975 -17.976 23.398 2.498  -0.338 -1.200 C11 A1EE6 9  
A1EE6 C2  C9  C 0 1 N N N N N N 35.044 -14.519 27.076 -4.262 0.019  0.001  C2  A1EE6 10 
A1EE6 C3  C10 C 0 1 N N N N N N 35.246 -15.892 26.482 -2.862 0.635  0.002  C3  A1EE6 11 
A1EE6 C9  C11 C 0 1 Y N N N N N 39.721 -16.734 21.411 4.396  0.495  0.002  C9  A1EE6 12 
A1EE6 F1  F1  F 0 1 N N N N N N 40.148 -16.426 20.157 5.633  1.039  0.004  F1  A1EE6 13 
A1EE6 O1  O1  O 0 1 N N N N N N 32.612 -14.579 27.048 -6.618 0.559  0.001  O1  A1EE6 14 
A1EE6 O2  O2  O 0 1 N N N N N N 37.583 -15.550 26.865 -2.181 -1.625 -0.001 O2  A1EE6 15 
A1EE6 H1  H1  H 0 1 N N N N N N 36.259 -17.766 25.104 -0.237 0.772  0.003  H1  A1EE6 16 
A1EE6 H2  H2  H 0 1 N N N N N N 38.431 -18.790 25.460 0.360  -1.846 0.881  H2  A1EE6 17 
A1EE6 H3  H3  H 0 1 N N N N N N 39.030 -17.203 26.052 0.358  -1.835 -0.899 H3  A1EE6 18 
A1EE6 H4  H4  H 0 1 N N N N N N 37.312 -15.935 23.577 2.004  -0.570 2.129  H4  A1EE6 19 
A1EE6 H5  H5  H 0 1 N N N N N N 38.092 -15.366 21.301 4.257  0.421  2.136  H5  A1EE6 20 
A1EE6 H6  H6  H 0 1 N N N N N N 41.290 -18.146 21.706 4.259  0.436  -2.133 H6  A1EE6 21 
A1EE6 H7  H7  H 0 1 N N N N N N 33.713 -13.353 28.267 -5.184 1.750  0.893  H7  A1EE6 22 
A1EE6 H8  H8  H 0 1 N N N N N N 33.752 -15.104 28.668 -5.183 1.752  -0.887 H8  A1EE6 23 
A1EE6 H9  H9  H 0 1 N N N N N N 40.512 -18.708 23.983 2.005  -0.554 -2.135 H9  A1EE6 24 
A1EE6 H10 H10 H 0 1 N N N N N N 35.883 -14.309 27.756 -4.388 -0.599 0.890  H10 A1EE6 25 
A1EE6 H11 H11 H 0 1 N N N N N N 35.043 -13.784 26.257 -4.388 -0.596 -0.890 H11 A1EE6 26 
A1EE6 H12 H12 H 0 1 N N N N N N 34.761 -15.928 25.495 -2.736 1.250  0.893  H12 A1EE6 27 
A1EE6 H13 H13 H 0 1 N N N N N N 34.783 -16.638 27.145 -2.736 1.252  -0.887 H13 A1EE6 28 
A1EE6 H14 H14 H 0 1 N N N N N N 31.831 -14.475 27.578 -7.333 1.210  0.001  H14 A1EE6 29 
# 
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 
A1EE6 F1  C9  SING N N 1  
A1EE6 C9  C8  DOUB Y N 2  
A1EE6 C9  C10 SING Y N 3  
A1EE6 C8  C7  SING Y N 4  
A1EE6 C10 C11 DOUB Y N 5  
A1EE6 C7  C6  DOUB Y N 6  
A1EE6 C11 C6  SING Y N 7  
A1EE6 C6  C5  SING N N 8  
A1EE6 C5  N1  SING N N 9  
A1EE6 N1  C4  SING N N 10 
A1EE6 C4  C3  SING N N 11 
A1EE6 C4  O2  DOUB N N 12 
A1EE6 C3  C2  SING N N 13 
A1EE6 O1  C1  SING N N 14 
A1EE6 C2  C1  SING N N 15 
A1EE6 N1  H1  SING N N 16 
A1EE6 C5  H2  SING N N 17 
A1EE6 C5  H3  SING N N 18 
A1EE6 C7  H4  SING N N 19 
A1EE6 C8  H5  SING N N 20 
A1EE6 C10 H6  SING N N 21 
A1EE6 C1  H7  SING N N 22 
A1EE6 C1  H8  SING N N 23 
A1EE6 C11 H9  SING N N 24 
A1EE6 C2  H10 SING N N 25 
A1EE6 C2  H11 SING N N 26 
A1EE6 C3  H12 SING N N 27 
A1EE6 C3  H13 SING N N 28 
A1EE6 O1  H14 SING N N 29 
# 
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 
A1EE6 InChI            InChI                1.06  "InChI=1S/C11H14FNO2/c12-10-5-3-9(4-6-10)8-13-11(15)2-1-7-14/h3-6,14H,1-2,7-8H2,(H,13,15)" 
A1EE6 InChIKey         InChI                1.06  SBSPYHWRGOXXLG-UHFFFAOYSA-N                                                                
A1EE6 SMILES_CANONICAL CACTVS               3.385 "OCCCC(=O)NCc1ccc(F)cc1"                                                                   
A1EE6 SMILES           CACTVS               3.385 "OCCCC(=O)NCc1ccc(F)cc1"                                                                   
A1EE6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CNC(=O)CCCO)F"                                                                   
A1EE6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CNC(=O)CCCO)F"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EE6 
_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        "~{N}-[(4-fluorophenyl)methyl]-4-oxidanyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EE6 "Create component" 2024-11-07 PDBC 
A1EE6 "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EE6 
_pdbx_chem_comp_synonyms.name         Maybridge3_001920 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
