data_A1IJM
# 
_chem_comp.id                                    A1IJM 
_chem_comp.name                                  "2-[4-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]phenoxy]-~{N}-methyl-ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-01 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        276.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJM 
_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        9GAO 
_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_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 
A1IJM C10  C1  C 0 1 Y N N N N N -16.596 26.290 -30.395 1.166  -0.354 0.182  C10  A1IJM 1  
A1IJM C13  C2  C 0 1 N N R N N N -17.643 26.315 -29.274 2.630  -0.594 0.448  C13  A1IJM 2  
A1IJM C15  C3  C 0 1 N N N N N N -18.465 27.644 -27.366 4.779  -1.383 -0.527 C15  A1IJM 3  
A1IJM C01  C4  C 0 1 N N N N N N -10.667 27.212 -36.041 -7.592 -0.095 0.212  C01  A1IJM 4  
A1IJM C03  C5  C 0 1 N N N N N N -11.525 25.813 -34.129 -5.176 0.043  -0.075 C03  A1IJM 5  
A1IJM C05  C6  C 0 1 N N N N N N -12.702 25.290 -33.307 -3.772 -0.315 0.340  C05  A1IJM 6  
A1IJM C07  C7  C 0 1 Y N N N N N -14.695 26.226 -32.415 -1.520 0.097  -0.301 C07  A1IJM 7  
A1IJM C08  C8  C 0 1 Y N N N N N -15.728 27.147 -32.462 -1.131 -0.718 0.752  C08  A1IJM 8  
A1IJM C09  C9  C 0 1 Y N N N N N -16.677 27.180 -31.453 0.211  -0.937 0.994  C09  A1IJM 9  
A1IJM C11  C10 C 0 1 Y N N N N N -15.562 25.367 -30.347 0.780  0.455  -0.872 C11  A1IJM 10 
A1IJM C12  C11 C 0 1 Y N N N N N -14.611 25.332 -31.356 -0.561 0.681  -1.115 C12  A1IJM 11 
A1IJM C14  C12 C 0 1 N N N N N N -17.436 27.515 -28.427 3.272  -1.251 -0.778 C14  A1IJM 12 
A1IJM C16  C13 C 0 1 N N N N N N -19.894 27.684 -27.898 5.346  -0.027 -0.201 C16  A1IJM 13 
A1IJM C19  C14 C 0 1 N N N N N N -19.022 26.242 -29.933 3.314  0.719  0.721  C19  A1IJM 14 
A1IJM N02  N1  N 0 1 N N N N N N -11.773 26.704 -35.250 -6.227 -0.443 0.614  N02  A1IJM 15 
A1IJM N18  N2  N 0 1 N N N N N N -20.103 26.974 -29.201 4.600  0.916  0.393  N18  A1IJM 16 
A1IJM O04  O1  O 0 1 N N N N N N -10.417 25.491 -33.858 -5.360 0.770  -1.028 O04  A1IJM 17 
A1IJM O06  O2  O 0 1 N N N N N N -13.747 26.215 -33.448 -2.840 0.319  -0.538 O06  A1IJM 18 
A1IJM O17  O3  O 0 1 N N N N N N -20.773 28.252 -27.344 6.500  0.217  -0.481 O17  A1IJM 19 
A1IJM O20  O4  O 0 1 N N N N N N -19.238 25.651 -30.941 2.691  1.616  1.248  O20  A1IJM 20 
A1IJM H131 H1  H 0 0 N N N N N N -17.508 25.415 -28.656 2.739  -1.249 1.313  H131 A1IJM 21 
A1IJM H152 H2  H 0 0 N N N N N N -18.372 26.785 -26.686 4.951  -2.061 0.309  H152 A1IJM 22 
A1IJM H151 H3  H 0 0 N N N N N N -18.275 28.574 -26.810 5.263  -1.777 -1.421 H151 A1IJM 23 
A1IJM H013 H4  H 0 0 N N N N N N -11.054 27.865 -36.837 -8.303 -0.578 0.882  H013 A1IJM 24 
A1IJM H012 H5  H 0 0 N N N N N N -9.987  27.786 -35.394 -7.721 0.986  0.263  H012 A1IJM 25 
A1IJM H011 H6  H 0 0 N N N N N N -10.121 26.370 -36.491 -7.767 -0.434 -0.810 H011 A1IJM 26 
A1IJM H051 H7  H 0 0 N N N N N N -13.017 24.305 -33.683 -3.597 0.024  1.361  H051 A1IJM 27 
A1IJM H052 H8  H 0 0 N N N N N N -12.414 25.204 -32.249 -3.643 -1.396 0.289  H052 A1IJM 28 
A1IJM H081 H9  H 0 0 N N N N N N -15.794 27.841 -33.287 -1.876 -1.177 1.384  H081 A1IJM 29 
A1IJM H091 H10 H 0 0 N N N N N N -17.481 27.900 -31.492 0.515  -1.564 1.819  H091 A1IJM 30 
A1IJM H111 H11 H 0 0 N N N N N N -15.497 24.674 -29.522 1.528  0.909  -1.505 H111 A1IJM 31 
A1IJM H121 H12 H 0 0 N N N N N N -13.807 24.611 -31.318 -0.861 1.316  -1.935 H121 A1IJM 32 
A1IJM H142 H13 H 0 0 N N N N N N -16.446 27.446 -27.952 2.839  -2.239 -0.933 H142 A1IJM 33 
A1IJM H141 H14 H 0 0 N N N N N N -17.474 28.409 -29.066 3.101  -0.631 -1.658 H141 A1IJM 34 
A1IJM H021 H15 H 0 0 N N N N N N -12.710 26.968 -35.478 -6.080 -1.024 1.377  H021 A1IJM 35 
A1IJM H181 H16 H 0 0 N N N N N N -21.018 26.990 -29.605 5.005  1.774  0.593  H181 A1IJM 36 
# 
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 
A1IJM N02 C01  SING N N 1  
A1IJM C03 N02  SING N N 2  
A1IJM O04 C03  DOUB N N 3  
A1IJM C05 C03  SING N N 4  
A1IJM O06 C05  SING N N 5  
A1IJM C07 O06  SING N N 6  
A1IJM C08 C07  DOUB Y N 7  
A1IJM C09 C08  SING Y N 8  
A1IJM C10 C09  DOUB Y N 9  
A1IJM C12 C11  DOUB Y N 10 
A1IJM C11 C10  SING Y N 11 
A1IJM C13 C10  SING N N 12 
A1IJM C14 C13  SING N N 13 
A1IJM C15 C14  SING N N 14 
A1IJM C16 C15  SING N N 15 
A1IJM O17 C16  DOUB N N 16 
A1IJM N18 C16  SING N N 17 
A1IJM C19 N18  SING N N 18 
A1IJM O20 C19  DOUB N N 19 
A1IJM C07 C12  SING Y N 20 
A1IJM C13 C19  SING N N 21 
A1IJM C13 H131 SING N N 22 
A1IJM C15 H152 SING N N 23 
A1IJM C15 H151 SING N N 24 
A1IJM C01 H013 SING N N 25 
A1IJM C01 H012 SING N N 26 
A1IJM C01 H011 SING N N 27 
A1IJM C05 H051 SING N N 28 
A1IJM C05 H052 SING N N 29 
A1IJM C08 H081 SING N N 30 
A1IJM C09 H091 SING N N 31 
A1IJM C11 H111 SING N N 32 
A1IJM C12 H121 SING N N 33 
A1IJM C14 H142 SING N N 34 
A1IJM C14 H141 SING N N 35 
A1IJM N02 H021 SING N N 36 
A1IJM N18 H181 SING N N 37 
# 
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 
A1IJM InChI            InChI                1.06  "InChI=1S/C14H16N2O4/c1-15-13(18)8-20-10-4-2-9(3-5-10)11-6-7-12(17)16-14(11)19/h2-5,11H,6-8H2,1H3,(H,15,18)(H,16,17,19)/t11-/m1/s1" 
A1IJM InChIKey         InChI                1.06  XHRWBMHYHBGQDM-LLVKDONJSA-N                                                                                                         
A1IJM SMILES_CANONICAL CACTVS               3.385 "CNC(=O)COc1ccc(cc1)[C@H]2CCC(=O)NC2=O"                                                                                             
A1IJM SMILES           CACTVS               3.385 "CNC(=O)COc1ccc(cc1)[CH]2CCC(=O)NC2=O"                                                                                              
A1IJM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)COc1ccc(cc1)[C@H]2CCC(=O)NC2=O"                                                                                             
A1IJM SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)COc1ccc(cc1)C2CCC(=O)NC2=O"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IJM 
_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        "2-[4-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]phenoxy]-~{N}-methyl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IJM "Create component" 2024-08-01 PDBE 
A1IJM "Initial release"  2024-10-02 RCSB 
# 
