data_A1BEO
# 
_chem_comp.id                                    A1BEO 
_chem_comp.name                                  "3-[(1R)-3-amino-1-hydroxypropyl]phenyl 2-ethylbutanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H23 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-31 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        265.348 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BEO 
_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        9DQA 
_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 
A1BEO C11  C1  C 0 1 Y N N N N N -39.516 135.201 9.496  -0.346 1.023  0.304  C11  A1BEO 1  
A1BEO C13  C2  C 0 1 N N N N N N -40.624 137.037 8.422  -2.390 0.143  -0.293 C13  A1BEO 2  
A1BEO C15  C3  C 0 1 N N N N N N -41.516 137.332 7.241  -3.817 -0.221 0.024  C15  A1BEO 3  
A1BEO C16  C4  C 0 1 N N N N N N -42.892 137.831 7.706  -4.514 -0.709 -1.247 C16  A1BEO 4  
A1BEO C17  C5  C 0 1 N N N N N N -43.873 136.721 8.030  -5.994 -0.960 -0.954 C17  A1BEO 5  
A1BEO C18  C6  C 0 1 N N N N N N -40.770 138.331 6.342  -3.839 -1.332 1.076  C18  A1BEO 6  
A1BEO N1   N1  N 0 1 N N N N N N -34.770 131.449 7.367  5.331  -2.636 -1.121 N1   A1BEO 7  
A1BEO C2   C7  C 0 1 N N N N N N -35.967 130.880 8.033  4.885  -1.798 0.000  C2   A1BEO 8  
A1BEO C3   C8  C 0 1 N N N N N N -36.987 131.947 8.357  3.721  -0.915 -0.455 C3   A1BEO 9  
A1BEO C4   C9  C 0 1 N N R N N N -36.588 132.779 9.575  3.257  -0.042 0.712  C4   A1BEO 10 
A1BEO O5   O1  O 0 1 N N N N N N -35.365 133.450 9.291  4.300  0.864  1.075  O5   A1BEO 11 
A1BEO C6   C10 C 0 1 Y N N N N N -37.653 133.764 10.013 2.034  0.737  0.301  C6   A1BEO 12 
A1BEO C7   C11 C 0 1 Y N N N N N -37.769 134.134 11.346 2.170  1.885  -0.458 C7   A1BEO 13 
A1BEO C8   C12 C 0 1 Y N N N N N -38.748 135.028 11.750 1.051  2.606  -0.832 C8   A1BEO 14 
A1BEO C9   C13 C 0 1 Y N N N N N -39.630 135.569 10.829 -0.206 2.177  -0.453 C9   A1BEO 15 
A1BEO C10  C14 C 0 1 Y N N N N N -38.537 134.307 9.087  0.779  0.305  0.683  C10  A1BEO 16 
A1BEO O12  O2  O 0 1 N N N N N N -40.381 135.706 8.504  -1.582 0.599  0.678  O12  A1BEO 17 
A1BEO O14  O3  O 0 1 N N N N N N -40.187 137.846 9.193  -1.972 0.024  -1.420 O14  A1BEO 18 
A1BEO C19  C15 C 0 1 N N N N N N -40.721 137.939 4.876  -3.255 -0.804 2.388  C19  A1BEO 19 
A1BEO H15  H1  H 0 1 N N N N N N -41.662 136.402 6.673  -4.339 0.655  0.411  H15  A1BEO 20 
A1BEO H16B H2  H 0 0 N N N N N N -42.751 138.443 8.609  -4.421 0.048  -2.026 H16B A1BEO 21 
A1BEO H16A H3  H 0 0 N N N N N N -43.323 138.451 6.907  -4.048 -1.635 -1.584 H16A A1BEO 22 
A1BEO H17B H4  H 0 0 N N N N N N -44.829 137.159 8.354  -6.087 -1.717 -0.176 H17B A1BEO 23 
A1BEO H17C H5  H 0 0 N N N N N N -44.037 136.104 7.134  -6.460 -0.034 -0.618 H17C A1BEO 24 
A1BEO H17A H6  H 0 0 N N N N N N -43.465 136.095 8.837  -6.490 -1.308 -1.860 H17A A1BEO 25 
A1BEO H18A H7  H 0 0 N N N N N N -41.272 139.307 6.421  -4.866 -1.657 1.240  H18A A1BEO 26 
A1BEO H18B H8  H 0 0 N N N N N N -39.737 138.420 6.709  -3.243 -2.175 0.726  H18B A1BEO 27 
A1BEO H1A  H9  H 0 1 N N N N N N -34.119 130.717 7.168  5.579  -2.071 -1.919 H1A  A1BEO 28 
A1BEO H1C  H10 H 0 1 N N N N N N -35.043 131.893 6.514  6.100  -3.230 -0.845 H1C  A1BEO 29 
A1BEO H2B  H12 H 0 1 N N N N N N -36.428 130.138 7.365  4.557  -2.435 0.822  H2B  A1BEO 30 
A1BEO H2A  H13 H 0 1 N N N N N N -35.656 130.389 8.967  5.710  -1.169 0.334  H2A  A1BEO 31 
A1BEO H3A  H14 H 0 1 N N N N N N -37.088 132.616 7.489  4.049  -0.278 -1.277 H3A  A1BEO 32 
A1BEO H3B  H15 H 0 1 N N N N N N -37.953 131.463 8.561  2.897  -1.544 -0.789 H3B  A1BEO 33 
A1BEO H4   H16 H 0 1 N N N N N N -36.421 132.081 10.408 3.013  -0.676 1.565  H4   A1BEO 34 
A1BEO H5   H17 H 0 1 N N N N N N -35.107 133.971 10.042 4.569  1.460  0.362  H5   A1BEO 35 
A1BEO H7   H18 H 0 1 N N N N N N -37.089 133.721 12.076 3.152  2.221  -0.755 H7   A1BEO 36 
A1BEO H8   H19 H 0 1 N N N N N N -38.824 135.305 12.791 1.160  3.502  -1.425 H8   A1BEO 37 
A1BEO H9   H20 H 0 1 N N N N N N -40.393 136.265 11.143 -1.080 2.740  -0.746 H9   A1BEO 38 
A1BEO H10  H21 H 0 1 N N N N N N -38.461 134.032 8.045  0.673  -0.592 1.275  H10  A1BEO 39 
A1BEO H19A H22 H 0 0 N N N N N N -40.172 138.705 4.309  -3.270 -1.595 3.137  H19A A1BEO 40 
A1BEO H19C H23 H 0 0 N N N N N N -40.210 136.970 4.772  -2.228 -0.479 2.224  H19C A1BEO 41 
A1BEO H19B H24 H 0 0 N N N N N N -41.746 137.857 4.484  -3.851 0.039  2.738  H19B A1BEO 42 
# 
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 
A1BEO N1  C2   SING N N 1  
A1BEO C2  C3   SING N N 2  
A1BEO C3  C4   SING N N 3  
A1BEO C4  O5   SING N N 4  
A1BEO C4  C6   SING N N 5  
A1BEO C6  C7   DOUB Y N 6  
A1BEO C7  C8   SING Y N 7  
A1BEO C8  C9   DOUB Y N 8  
A1BEO C6  C10  SING Y N 9  
A1BEO C10 C11  DOUB Y N 10 
A1BEO C11 O12  SING N N 11 
A1BEO O12 C13  SING N N 12 
A1BEO C13 O14  DOUB N N 13 
A1BEO C13 C15  SING N N 14 
A1BEO C15 C16  SING N N 15 
A1BEO C16 C17  SING N N 16 
A1BEO C15 C18  SING N N 17 
A1BEO C18 C19  SING N N 18 
A1BEO C11 C9   SING Y N 19 
A1BEO C15 H15  SING N N 20 
A1BEO C16 H16B SING N N 21 
A1BEO C16 H16A SING N N 22 
A1BEO C17 H17B SING N N 23 
A1BEO C17 H17C SING N N 24 
A1BEO C17 H17A SING N N 25 
A1BEO C18 H18A SING N N 26 
A1BEO C18 H18B SING N N 27 
A1BEO N1  H1A  SING N N 28 
A1BEO N1  H1C  SING N N 29 
A1BEO C2  H2B  SING N N 30 
A1BEO C2  H2A  SING N N 31 
A1BEO C3  H3A  SING N N 32 
A1BEO C3  H3B  SING N N 33 
A1BEO C4  H4   SING N N 34 
A1BEO O5  H5   SING N N 35 
A1BEO C7  H7   SING N N 36 
A1BEO C8  H8   SING N N 37 
A1BEO C9  H9   SING N N 38 
A1BEO C10 H10  SING N N 39 
A1BEO C19 H19A SING N N 40 
A1BEO C19 H19C SING N N 41 
A1BEO C19 H19B 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 
A1BEO SMILES           ACDLabs              14.52   "O=C(Oc1cc(ccc1)C(O)CCN)C(CC)CC"                                                                              
A1BEO InChI            InChI                1.06    "InChI=1S/C15H23NO3/c1-3-11(4-2)15(18)19-13-7-5-6-12(10-13)14(17)8-9-16/h5-7,10-11,14,17H,3-4,8-9,16H2,1-2H3" 
A1BEO InChIKey         InChI                1.06    LERLIJBLOOAQOT-UHFFFAOYSA-N                                                                                   
A1BEO SMILES_CANONICAL CACTVS               3.385   "CCC(CC)C(=O)Oc1cccc(c1)[C@H](O)CCN"                                                                          
A1BEO SMILES           CACTVS               3.385   "CCC(CC)C(=O)Oc1cccc(c1)[CH](O)CCN"                                                                           
A1BEO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(CC)C(=O)Oc1cccc(c1)[C@@H](CCN)O"                                                                         
A1BEO SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(CC)C(=O)Oc1cccc(c1)C(CCN)O"                                                                              
# 
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 
A1BEO "SYSTEMATIC NAME" ACDLabs              14.52   "3-[(1R)-3-amino-1-hydroxypropyl]phenyl 2-ethylbutanoate"         
A1BEO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[3-[(1~{R})-3-azanyl-1-oxidanyl-propyl]phenyl] 2-ethylbutanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BEO "Create component" 2024-10-31 RCSB 
A1BEO "Initial release"  2025-09-03 RCSB 
# 
