data_HSE # _chem_comp.id HSE _chem_comp.name L-HOMOSERINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O3" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-02-02 _chem_comp.pdbx_modified_date 2023-11-03 _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 119.119 _chem_comp.one_letter_code S _chem_comp.three_letter_code HSE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1EBU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_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 HSE N NA N 0 1 N N N Y Y N 38.590 23.620 61.202 1.734 0.369 0.174 NA HSE 1 HSE CA C1 C 0 1 N N S Y N N 39.987 23.730 61.744 0.278 0.519 0.296 C1 HSE 2 HSE C C2 C 0 1 N N N Y N Y 39.848 23.878 63.264 -0.174 -0.032 1.623 C2 HSE 3 HSE C3 C3 C 0 1 N N N N N N 40.654 24.925 61.000 -0.410 -0.246 -0.835 C3 HSE 4 HSE O O1 O 0 1 N N N Y N Y 40.876 23.981 63.977 0.434 -0.939 2.139 O1 HSE 5 HSE OXT O2 O 0 1 N Y N Y N Y 38.651 23.875 63.662 -1.252 0.484 2.233 O2 HSE 6 HSE C4 C4 C 0 1 N N N N N N 42.098 25.192 61.412 0.048 0.314 -2.183 C4 HSE 7 HSE O3 O3 O 0 1 N N N N N N 42.680 26.296 60.710 -0.594 -0.400 -3.240 O3 HSE 8 HSE H HN1 H 0 1 N N N Y Y N 38.682 23.521 60.191 1.977 0.653 -0.763 HN1 HSE 9 HSE H2 HN2 H 0 1 N Y N Y Y N 37.985 24.393 61.480 1.930 -0.618 0.237 HN2 HSE 10 HSE HA H1 H 0 1 N N N Y N N 40.647 22.848 61.573 0.015 1.575 0.233 H1 HSE 11 HSE H31 H31 H 0 1 N N N N N N 40.583 24.785 59.896 -0.147 -1.302 -0.772 H31 HSE 12 HSE H32 H32 H 0 1 N N N N N N 40.038 25.847 61.114 -1.490 -0.134 -0.744 H32 HSE 13 HSE HXT HO2 H 0 1 N Y N Y N Y 38.564 23.966 64.603 -1.542 0.130 3.084 HO2 HSE 14 HSE H41 H41 H 0 1 N N N N N N 42.179 25.332 62.515 -0.214 1.370 -2.246 H41 HSE 15 HSE H42 H42 H 0 1 N N N N N N 42.721 24.274 61.300 1.129 0.202 -2.273 H42 HSE 16 HSE HO3 HO3 H 0 1 N N N N N N 43.579 26.462 60.966 -0.278 -0.017 -4.069 HO3 HSE 17 # 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 HSE N CA SING N N 1 HSE N H SING N N 2 HSE N H2 SING N N 3 HSE CA C SING N N 4 HSE CA C3 SING N N 5 HSE CA HA SING N N 6 HSE C O DOUB N N 7 HSE C OXT SING N N 8 HSE C3 C4 SING N N 9 HSE C3 H31 SING N N 10 HSE C3 H32 SING N N 11 HSE OXT HXT SING N N 12 HSE C4 O3 SING N N 13 HSE C4 H41 SING N N 14 HSE C4 H42 SING N N 15 HSE O3 HO3 SING N N 16 # 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 HSE SMILES ACDLabs 10.04 "O=C(O)C(N)CCO" HSE SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCO)C(O)=O" HSE SMILES CACTVS 3.341 "N[CH](CCO)C(O)=O" HSE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CO)[C@@H](C(=O)O)N" HSE SMILES "OpenEye OEToolkits" 1.5.0 "C(CO)C(C(=O)O)N" HSE InChI InChI 1.03 "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" HSE InChIKey InChI 1.03 UKAUYVFTDYCKQA-VKHMYHEASA-N # 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 HSE "SYSTEMATIC NAME" ACDLabs 10.04 L-homoserine HSE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-hydroxy-butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HSE "Create component" 2000-02-02 RCSB HSE "Modify descriptor" 2011-06-04 RCSB HSE "Modify backbone" 2023-11-03 PDBE #