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 #