data_A1CGV
# 
_chem_comp.id                                    A1CGV 
_chem_comp.name                                  "2-[4-(benzyloxy)phenoxy]-N-ethylethan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-13 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        271.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CGV 
_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        7IFM 
_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 
A1CGV N3  N1  N 0 1 N N N N N N 27.625 3.520  58.970 -5.868 0.220  -0.437 N3  A1CGV 1  
A1CGV C4  C1  C 0 1 N N N N N N 27.537 3.185  60.423 -5.309 -1.132 -0.309 C4  A1CGV 2  
A1CGV C5  C2  C 0 1 N N N N N N 26.165 2.725  60.779 -3.791 -1.077 -0.495 C5  A1CGV 3  
A1CGV C7  C3  C 0 1 Y N N N N N 24.726 0.924  60.126 -1.856 -0.178 0.555  C7  A1CGV 4  
A1CGV C8  C4  C 0 1 Y N N N N N 23.565 1.565  60.522 -1.224 0.541  1.559  C8  A1CGV 5  
A1CGV C10 C5  C 0 1 Y N N N N N 22.354 -0.489 60.250 0.897  0.110  0.529  C10 A1CGV 6  
A1CGV C13 C6  C 0 1 Y N N N N N 20.505 -0.836 58.055 4.433  -0.103 -0.410 C13 A1CGV 7  
A1CGV C15 C7  C 0 1 Y N N N N N 21.508 -1.778 56.078 6.575  -0.742 0.447  C15 A1CGV 8  
A1CGV C17 C8  C 0 1 Y N N N N N 20.477 0.373  55.974 6.353  1.256  -0.853 C17 A1CGV 9  
A1CGV C20 C9  C 0 1 Y N N N N N 24.700 -0.418 59.793 -1.108 -0.752 -0.463 C20 A1CGV 10 
A1CGV C1  C10 C 0 1 N N N N N N 26.756 5.821  59.154 -7.871 1.628  -0.402 C1  A1CGV 11 
A1CGV C2  C11 C 0 1 N N N N N N 26.675 4.522  58.410 -7.327 0.205  -0.263 C2  A1CGV 12 
A1CGV O6  O1  O 0 1 N N N N N N 25.952 1.532  60.034 -3.208 -0.324 0.570  O6  A1CGV 13 
A1CGV C9  C12 C 0 1 Y N N N N N 22.378 0.859  60.584 0.149  0.685  1.546  C9  A1CGV 14 
A1CGV O11 O2  O 0 1 N N N N N N 21.270 -1.321 60.265 2.250  0.252  0.516  O11 A1CGV 15 
A1CGV C12 C13 C 0 1 N N N N N N 20.125 -0.936 59.503 2.956  -0.366 -0.561 C12 A1CGV 16 
A1CGV C14 C14 C 0 1 Y N N N N N 21.185 -1.869 57.421 5.221  -0.983 0.307  C14 A1CGV 17 
A1CGV C16 C15 C 0 1 Y N N N N N 21.153 -0.659 55.353 7.141  0.379  -0.131 C16 A1CGV 18 
A1CGV C18 C16 C 0 1 Y N N N N N 20.155 0.285  57.315 4.999  1.015  -0.992 C18 A1CGV 19 
A1CGV C19 C17 C 0 1 Y N N N N N 23.514 -1.125 59.855 0.266  -0.608 -0.475 C19 A1CGV 20 
A1CGV H1  H1  H 0 1 N N N N N N 27.489 2.669  58.463 -5.613 0.635  -1.320 H1  A1CGV 21 
A1CGV H3  H3  H 0 1 N N N N N N 28.256 2.385  60.653 -5.539 -1.529 0.680  H3  A1CGV 22 
A1CGV H4  H4  H 0 1 N N N N N N 27.782 4.079  61.015 -5.745 -1.779 -1.070 H4  A1CGV 23 
A1CGV H5  H5  H 0 1 N N N N N N 25.422 3.487  60.503 -3.387 -2.089 -0.489 H5  A1CGV 24 
A1CGV H6  H6  H 0 1 N N N N N N 26.097 2.520  61.858 -3.560 -0.599 -1.447 H6  A1CGV 25 
A1CGV H7  H7  H 0 1 N N N N N N 23.586 2.613  60.782 -1.807 0.988  2.351  H7  A1CGV 26 
A1CGV H8  H8  H 0 1 N N N N N N 22.039 -2.585 55.596 7.191  -1.429 1.007  H8  A1CGV 27 
A1CGV H9  H9  H 0 1 N N N N N N 20.199 1.251  55.410 6.796  2.130  -1.309 H9  A1CGV 28 
A1CGV H10 H10 H 0 1 N N N N N N 25.608 -0.914 59.484 -1.600 -1.312 -1.245 H10 A1CGV 29 
A1CGV H11 H11 H 0 1 N N N N N N 26.045 6.539  58.719 -8.953 1.617  -0.273 H11 A1CGV 30 
A1CGV H12 H12 H 0 1 N N N N N N 26.506 5.654  60.212 -7.421 2.266  0.359  H12 A1CGV 31 
A1CGV H13 H13 H 0 1 N N N N N N 27.777 6.224  59.078 -7.627 2.016  -1.391 H13 A1CGV 32 
A1CGV H14 H14 H 0 1 N N N N N N 26.921 4.698  57.353 -7.777 -0.432 -1.024 H14 A1CGV 33 
A1CGV H15 H15 H 0 1 N N N N N N 25.651 4.128  58.487 -7.571 -0.182 0.726  H15 A1CGV 34 
A1CGV H16 H16 H 0 1 N N N N N N 21.470 1.355  60.892 0.641  1.245  2.328  H16 A1CGV 35 
A1CGV H17 H17 H 0 1 N N N N N N 19.760 0.040  59.856 2.609  0.048  -1.508 H17 A1CGV 36 
A1CGV H18 H18 H 0 1 N N N N N N 19.333 -1.689 59.624 2.775  -1.440 -0.545 H18 A1CGV 37 
A1CGV H19 H19 H 0 1 N N N N N N 21.464 -2.750 57.981 4.780  -1.859 0.759  H19 A1CGV 38 
A1CGV H20 H20 H 0 1 N N N N N N 21.403 -0.590 54.304 8.198  0.568  -0.023 H20 A1CGV 39 
A1CGV H21 H21 H 0 1 N N N N N N 19.626 1.097  57.792 4.384  1.701  -1.556 H21 A1CGV 40 
A1CGV H22 H22 H 0 1 N N N N N N 23.495 -2.173 59.595 0.848  -1.055 -1.268 H22 A1CGV 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 
A1CGV C16 C17 DOUB Y N 1  
A1CGV C16 C15 SING Y N 2  
A1CGV C17 C18 SING Y N 3  
A1CGV C15 C14 DOUB Y N 4  
A1CGV C18 C13 DOUB Y N 5  
A1CGV C14 C13 SING Y N 6  
A1CGV C13 C12 SING N N 7  
A1CGV C2  N3  SING N N 8  
A1CGV C2  C1  SING N N 9  
A1CGV N3  C4  SING N N 10 
A1CGV C12 O11 SING N N 11 
A1CGV C20 C19 DOUB Y N 12 
A1CGV C20 C7  SING Y N 13 
A1CGV C19 C10 SING Y N 14 
A1CGV O6  C7  SING N N 15 
A1CGV O6  C5  SING N N 16 
A1CGV C7  C8  DOUB Y N 17 
A1CGV C10 O11 SING N N 18 
A1CGV C10 C9  DOUB Y N 19 
A1CGV C4  C5  SING N N 20 
A1CGV C8  C9  SING Y N 21 
A1CGV N3  H1  SING N N 22 
A1CGV C4  H3  SING N N 23 
A1CGV C4  H4  SING N N 24 
A1CGV C5  H5  SING N N 25 
A1CGV C5  H6  SING N N 26 
A1CGV C8  H7  SING N N 27 
A1CGV C15 H8  SING N N 28 
A1CGV C17 H9  SING N N 29 
A1CGV C20 H10 SING N N 30 
A1CGV C1  H11 SING N N 31 
A1CGV C1  H12 SING N N 32 
A1CGV C1  H13 SING N N 33 
A1CGV C2  H14 SING N N 34 
A1CGV C2  H15 SING N N 35 
A1CGV C9  H16 SING N N 36 
A1CGV C12 H17 SING N N 37 
A1CGV C12 H18 SING N N 38 
A1CGV C14 H19 SING N N 39 
A1CGV C16 H20 SING N N 40 
A1CGV C18 H21 SING N N 41 
A1CGV C19 H22 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 
A1CGV SMILES           ACDLabs              14.52   "CCNCCOc1ccc(cc1)OCc1ccccc1"                                                                           
A1CGV InChI            InChI                1.06    "InChI=1S/C17H21NO2/c1-2-18-12-13-19-16-8-10-17(11-9-16)20-14-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3" 
A1CGV InChIKey         InChI                1.06    DLYGRQINMSKZKQ-UHFFFAOYSA-N                                                                            
A1CGV SMILES_CANONICAL CACTVS               3.385   "CCNCCOc1ccc(OCc2ccccc2)cc1"                                                                           
A1CGV SMILES           CACTVS               3.385   "CCNCCOc1ccc(OCc2ccccc2)cc1"                                                                           
A1CGV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCNCCOc1ccc(cc1)OCc2ccccc2"                                                                           
A1CGV SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCNCCOc1ccc(cc1)OCc2ccccc2"                                                                           
# 
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 
A1CGV "SYSTEMATIC NAME" ACDLabs              14.52   "2-[4-(benzyloxy)phenoxy]-N-ethylethan-1-amine"   
A1CGV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-ethyl-2-(4-phenylmethoxyphenoxy)ethanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CGV "Create component" 2025-06-13 RCSB 
A1CGV "Initial release"  2025-11-05 RCSB 
# 
