data_A1D7U
# 
_chem_comp.id                                    A1D7U 
_chem_comp.name                                  "ethyl ~{N}-[2-(4-phenoxyphenoxy)ethyl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Fenoxycarb 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-12 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        301.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7U 
_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        8Z0B 
_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 
A1D7U C10 C1  C 0 1 Y N N N N N 196.856 199.346 197.280 -0.513 -1.892 0.809  C10 A1D7U 1  
A1D7U C13 C2  C 0 1 Y N N N N N 197.209 198.047 194.835 -2.304 0.128  0.187  C13 A1D7U 2  
A1D7U C15 C3  C 0 1 N N N N N N 200.003 203.338 200.345 5.213  0.523  0.090  C15 A1D7U 3  
A1D7U C17 C4  C 0 1 Y N N N N N 193.405 197.287 193.354 -5.091 -0.103 -1.579 C17 A1D7U 4  
A1D7U C20 C5  C 0 1 Y N N N N N 192.142 197.741 192.956 -5.953 0.930  -1.890 C20 A1D7U 5  
A1D7U C21 C6  C 0 1 Y N N N N N 191.310 198.391 193.859 -6.618 1.605  -0.883 C21 A1D7U 6  
A1D7U C22 C7  C 0 1 N N N N N N 198.986 206.858 199.901 7.963  -0.861 -1.941 C22 A1D7U 7  
A1D7U O01 O1  O 0 1 N N N N N N 199.024 200.383 197.084 1.233  -0.281 0.935  O01 A1D7U 8  
A1D7U O02 O2  O 0 1 N N N N N N 195.069 197.041 195.050 -4.049 -1.484 0.054  O02 A1D7U 9  
A1D7U O03 O3  O 0 1 N N N N N N 199.437 204.395 199.693 5.906  -0.116 -0.872 O03 A1D7U 10 
A1D7U O04 O4  O 0 1 N N N N N N 200.659 203.578 201.360 5.802  1.088  0.989  O04 A1D7U 11 
A1D7U N05 N1  N 0 1 N N N N N N 199.842 202.042 199.865 3.866  0.535  0.054  N05 A1D7U 12 
A1D7U C06 C8  C 0 1 N N N N N N 198.578 201.611 197.667 1.613  1.092  0.825  C06 A1D7U 13 
A1D7U C07 C9  C 0 1 N N N N N N 198.525 201.556 199.256 3.112  1.230  1.100  C07 A1D7U 14 
A1D7U C08 C10 C 0 1 Y N N N N N 198.034 199.547 196.581 -0.076 -0.579 0.719  C08 A1D7U 15 
A1D7U C09 C11 C 0 1 Y N N N N N 196.045 197.865 195.556 -2.740 -1.186 0.272  C09 A1D7U 16 
A1D7U C11 C12 C 0 1 Y N N N N N 198.213 198.901 195.359 -0.975 0.431  0.407  C11 A1D7U 17 
A1D7U C12 C13 C 0 1 Y N N N N N 195.853 198.496 196.767 -1.841 -2.196 0.583  C12 A1D7U 18 
A1D7U C14 C14 C 0 1 Y N N N N N 193.817 197.490 194.652 -4.892 -0.464 -0.254 C14 A1D7U 19 
A1D7U C16 C15 C 0 1 Y N N N N N 193.002 198.131 195.565 -5.556 0.218  0.755  C16 A1D7U 20 
A1D7U C18 C16 C 0 1 N N N N N N 200.017 205.721 199.871 7.354  -0.088 -0.769 C18 A1D7U 21 
A1D7U C19 C17 C 0 1 Y N N N N N 191.741 198.587 195.166 -6.422 1.247  0.438  C19 A1D7U 22 
A1D7U H1  H1  H 0 1 N N N N N N 196.703 199.844 198.226 0.187  -2.678 1.051  H1  A1D7U 23 
A1D7U H2  H2  H 0 1 N N N N N N 197.352 197.547 193.888 -3.004 0.915  -0.056 H2  A1D7U 24 
A1D7U H3  H3  H 0 1 N N N N N N 194.050 196.782 192.650 -4.575 -0.633 -2.367 H3  A1D7U 25 
A1D7U H4  H4  H 0 1 N N N N N N 191.812 197.585 191.940 -6.108 1.212  -2.921 H4  A1D7U 26 
A1D7U H5  H5  H 0 1 N N N N N N 190.337 198.741 193.548 -7.291 2.413  -1.128 H5  A1D7U 27 
A1D7U H6  H6  H 0 1 N N N N N N 199.503 207.819 200.038 9.050  -0.840 -1.864 H6  A1D7U 28 
A1D7U H7  H7  H 0 1 N N N N N N 198.429 206.873 198.952 7.617  -1.894 -1.914 H7  A1D7U 29 
A1D7U H8  H8  H 0 1 N N N N N N 198.286 206.696 200.734 7.656  -0.400 -2.879 H8  A1D7U 30 
A1D7U H9  H9  H 0 1 N N N N N N 200.613 201.407 199.920 3.395  0.083  -0.664 H9  A1D7U 31 
A1D7U H10 H10 H 0 1 N N N N N N 199.267 202.414 197.366 1.393  1.451  -0.181 H10 A1D7U 32 
A1D7U H11 H11 H 0 1 N N N N N N 197.569 201.833 197.289 1.054  1.683  1.551  H11 A1D7U 33 
A1D7U H12 H12 H 0 1 N N N N N N 197.706 202.198 199.611 3.345  0.791  2.069  H12 A1D7U 34 
A1D7U H13 H13 H 0 1 N N N N N N 198.342 200.519 199.574 3.384  2.286  1.104  H13 A1D7U 35 
A1D7U H14 H14 H 0 1 N N N N N N 199.127 199.053 194.804 -0.635 1.453  0.337  H14 A1D7U 36 
A1D7U H15 H15 H 0 1 N N N N N N 194.939 198.340 197.321 -2.180 -3.219 0.650  H15 A1D7U 37 
A1D7U H16 H16 H 0 1 N N N N N N 193.336 198.279 196.581 -5.403 -0.061 1.787  H16 A1D7U 38 
A1D7U H17 H17 H 0 1 N N N N N N 200.570 205.731 200.822 7.661  -0.550 0.169  H17 A1D7U 39 
A1D7U H18 H18 H 0 1 N N N N N N 200.713 205.908 199.040 7.700  0.945  -0.796 H18 A1D7U 40 
A1D7U H19 H19 H 0 1 N N N N N N 191.101 199.092 195.875 -6.942 1.776  1.223  H19 A1D7U 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 
A1D7U C20 C17 DOUB Y N 1  
A1D7U C20 C21 SING Y N 2  
A1D7U C17 C14 SING Y N 3  
A1D7U C21 C19 DOUB Y N 4  
A1D7U C14 O02 SING N N 5  
A1D7U C14 C16 DOUB Y N 6  
A1D7U C13 C11 DOUB Y N 7  
A1D7U C13 C09 SING Y N 8  
A1D7U O02 C09 SING N N 9  
A1D7U C19 C16 SING Y N 10 
A1D7U C11 C08 SING Y N 11 
A1D7U C09 C12 DOUB Y N 12 
A1D7U C08 O01 SING N N 13 
A1D7U C08 C10 DOUB Y N 14 
A1D7U C12 C10 SING Y N 15 
A1D7U O01 C06 SING N N 16 
A1D7U C06 C07 SING N N 17 
A1D7U C07 N05 SING N N 18 
A1D7U O03 C18 SING N N 19 
A1D7U O03 C15 SING N N 20 
A1D7U N05 C15 SING N N 21 
A1D7U C18 C22 SING N N 22 
A1D7U C15 O04 DOUB N N 23 
A1D7U C10 H1  SING N N 24 
A1D7U C13 H2  SING N N 25 
A1D7U C17 H3  SING N N 26 
A1D7U C20 H4  SING N N 27 
A1D7U C21 H5  SING N N 28 
A1D7U C22 H6  SING N N 29 
A1D7U C22 H7  SING N N 30 
A1D7U C22 H8  SING N N 31 
A1D7U N05 H9  SING N N 32 
A1D7U C06 H10 SING N N 33 
A1D7U C06 H11 SING N N 34 
A1D7U C07 H12 SING N N 35 
A1D7U C07 H13 SING N N 36 
A1D7U C11 H14 SING N N 37 
A1D7U C12 H15 SING N N 38 
A1D7U C16 H16 SING N N 39 
A1D7U C18 H17 SING N N 40 
A1D7U C18 H18 SING N N 41 
A1D7U C19 H19 SING N N 42 
# 
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 
A1D7U InChI            InChI                1.06  "InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)" 
A1D7U InChIKey         InChI                1.06  HJUFTIJOISQSKQ-UHFFFAOYSA-N                                                                                         
A1D7U SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1"                                                                                   
A1D7U SMILES           CACTVS               3.385 "CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1"                                                                                   
A1D7U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)NCCOc1ccc(cc1)Oc2ccccc2"                                                                                   
A1D7U SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)NCCOc1ccc(cc1)Oc2ccccc2"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1D7U 
_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        "ethyl ~{N}-[2-(4-phenoxyphenoxy)ethyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D7U "Create component" 2024-04-12 PDBC 
A1D7U "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D7U 
_pdbx_chem_comp_synonyms.name         Fenoxycarb 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
