data_A1AYK
# 
_chem_comp.id                                    A1AYK 
_chem_comp.name                                  "2-[(oxan-4-yl)oxy]aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        193.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYK 
_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        7HB0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AYK C2   C1  C 0 1 Y N N N N N -1.620 -12.662 -23.649 3.610  0.084  -0.043 C2   A1AYK 1  
A1AYK C1   C2  C 0 1 Y N N N N N -1.821 -11.318 -23.936 2.433  0.809  -0.155 C1   A1AYK 2  
A1AYK C10  C3  C 0 1 N N N N N N -0.699 -6.375  -24.905 -2.997 -1.241 -0.680 C10  A1AYK 3  
A1AYK C11  C4  C 0 1 N N N N N N 0.589  -7.166  -24.883 -1.660 -0.572 -1.007 C11  A1AYK 4  
A1AYK C3   C5  C 0 1 Y N N N N N -0.338 -13.187 -23.575 3.565  -1.269 0.239  C3   A1AYK 5  
A1AYK C4   C6  C 0 1 Y N N N N N 0.757  -12.381 -23.784 2.348  -1.901 0.415  C4   A1AYK 6  
A1AYK C5   C7  C 0 1 Y N N N N N 0.596  -11.040 -24.069 1.170  -1.183 0.310  C5   A1AYK 7  
A1AYK C6   C8  C 0 1 Y N N N N N -0.676 -10.488 -24.159 1.207  0.170  0.018  C6   A1AYK 8  
A1AYK C7   C9  C 0 1 N N N N N N 0.288  -8.577  -25.336 -1.162 0.187  0.228  C7   A1AYK 9  
A1AYK C8   C10 C 0 1 N N N N N N -0.211 -8.583  -26.765 -2.230 1.199  0.655  C8   A1AYK 10 
A1AYK C9   C11 C 0 1 N N N N N N -0.689 -7.202  -27.155 -3.545 0.462  0.918  C9   A1AYK 11 
A1AYK N1   N1  N 0 1 N N N N N N -3.115 -10.766 -24.025 2.477  2.178  -0.441 N1   A1AYK 12 
A1AYK O1   O1  O 0 1 N N N N N N -0.733 -9.149  -24.440 0.049  0.875  -0.090 O1   A1AYK 13 
A1AYK O2   O2  O 0 1 N N N N N N -1.444 -6.598  -26.105 -3.935 -0.248 -0.260 O2   A1AYK 14 
A1AYK H2   H1  H 0 1 N N N N N N -2.471 -13.305 -23.482 4.562  0.575  -0.181 H2   A1AYK 15 
A1AYK H102 H2  H 0 0 N N N N N N -0.459 -5.304  -24.830 -3.377 -1.747 -1.568 H102 A1AYK 16 
A1AYK H103 H3  H 0 0 N N N N N N -1.315 -6.675  -24.044 -2.854 -1.968 0.120  H103 A1AYK 17 
A1AYK H113 H4  H 0 0 N N N N N N 0.998  -7.182  -23.862 -0.930 -1.332 -1.285 H113 A1AYK 18 
A1AYK H112 H5  H 0 0 N N N N N N 1.320  -6.705  -25.563 -1.793 0.125  -1.834 H112 A1AYK 19 
A1AYK H3   H6  H 0 1 N N N N N N -0.199 -14.235 -23.352 4.482  -1.833 0.322  H3   A1AYK 20 
A1AYK H4   H7  H 0 1 N N N N N N 1.750  -12.801 -23.725 2.317  -2.957 0.636  H4   A1AYK 21 
A1AYK H5   H8  H 0 1 N N N N N N 1.464  -10.416 -24.223 0.221  -1.680 0.448  H5   A1AYK 22 
A1AYK H7   H9  H 0 1 N N N N N N 1.208  -9.177  -25.275 -0.981 -0.517 1.040  H7   A1AYK 23 
A1AYK H82  H10 H 0 1 N N N N N N 0.607  -8.887  -27.435 -1.908 1.705  1.566  H82  A1AYK 24 
A1AYK H83  H11 H 0 1 N N N N N N -1.044 -9.296  -26.856 -2.375 1.932  -0.138 H83  A1AYK 25 
A1AYK H93  H12 H 0 1 N N N N N N 0.184  -6.571  -27.378 -3.409 -0.243 1.738  H93  A1AYK 26 
A1AYK H92  H13 H 0 1 N N N N N N -1.322 -7.282  -28.051 -4.319 1.182  1.181  H92  A1AYK 27 
A1AYK H12  H14 H 0 1 N N N N N N -3.048 -9.791  -24.238 3.331  2.622  -0.561 H12  A1AYK 28 
A1AYK H11  H15 H 0 1 N N N N N N -3.627 -11.231 -24.748 1.652  2.684  -0.518 H11  A1AYK 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 
A1AYK N1  C1   SING N N 1  
A1AYK C1  C2   DOUB Y N 2  
A1AYK C1  C6   SING Y N 3  
A1AYK C2  C3   SING Y N 4  
A1AYK C3  C4   DOUB Y N 5  
A1AYK C4  C5   SING Y N 6  
A1AYK C5  C6   DOUB Y N 7  
A1AYK C6  O1   SING N N 8  
A1AYK O1  C7   SING N N 9  
A1AYK C7  C8   SING N N 10 
A1AYK C7  C11  SING N N 11 
A1AYK C8  C9   SING N N 12 
A1AYK C9  O2   SING N N 13 
A1AYK O2  C10  SING N N 14 
A1AYK C10 C11  SING N N 15 
A1AYK C2  H2   SING N N 16 
A1AYK C10 H102 SING N N 17 
A1AYK C10 H103 SING N N 18 
A1AYK C11 H113 SING N N 19 
A1AYK C11 H112 SING N N 20 
A1AYK C3  H3   SING N N 21 
A1AYK C4  H4   SING N N 22 
A1AYK C5  H5   SING N N 23 
A1AYK C7  H7   SING N N 24 
A1AYK C8  H82  SING N N 25 
A1AYK C8  H83  SING N N 26 
A1AYK C9  H93  SING N N 27 
A1AYK C9  H92  SING N N 28 
A1AYK N1  H12  SING N N 29 
A1AYK N1  H11  SING N N 30 
# 
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 
A1AYK SMILES           ACDLabs              12.01 Nc1ccccc1OC1CCOCC1                                                           
A1AYK InChI            InChI                1.06  "InChI=1S/C11H15NO2/c12-10-3-1-2-4-11(10)14-9-5-7-13-8-6-9/h1-4,9H,5-8,12H2" 
A1AYK InChIKey         InChI                1.06  CLGPZXHLRKSEDD-UHFFFAOYSA-N                                                  
A1AYK SMILES_CANONICAL CACTVS               3.385 Nc1ccccc1OC2CCOCC2                                                           
A1AYK SMILES           CACTVS               3.385 Nc1ccccc1OC2CCOCC2                                                           
A1AYK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)N)OC2CCOCC2"                                                     
A1AYK SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)N)OC2CCOCC2"                                                     
# 
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 
A1AYK "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(oxan-4-yl)oxy]aniline" 
A1AYK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(oxan-4-yloxy)aniline"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AYK "Create component" 2024-07-11 RCSB 
A1AYK "Initial release"  2025-03-26 RCSB 
# 
