data_BSE # _chem_comp.id BSE _chem_comp.name BETA-3-SERINE _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 2001-06-01 _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 BSE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 BSE N N N 0 1 N N N Y Y N 2.253 -1.388 2.084 0.247 -3.219 -0.924 N BSE 1 BSE CB CC C 0 1 N N N Y N N 3.238 -0.344 4.112 -0.814 -2.671 -0.087 CC BSE 2 BSE CA CA C 0 1 N N S Y N N 3.214 -1.594 3.197 -0.251 -1.867 1.094 CA BSE 3 BSE C C C 0 1 N N N Y N Y 2.051 -0.193 5.067 -1.411 -1.345 1.932 C BSE 4 BSE O O O 0 1 N N N Y N Y 2.153 -0.643 6.206 -1.960 -0.263 1.777 O BSE 5 BSE CC CB C 0 1 N N N N N N 4.622 -1.903 2.636 0.671 -0.712 0.675 CB BSE 6 BSE OG OG O 0 1 N N N N N N 5.619 -1.977 3.659 1.213 -0.054 1.813 OG BSE 7 BSE OXT OXT O 0 1 N Y N Y N Y ? ? ? -1.775 -2.221 2.905 OXT BSE 8 BSE H H H 0 1 N N N Y Y N 2.395 -0.787 1.297 0.082 -4.087 -1.387 H BSE 9 BSE H2 H2 H 0 1 N Y N Y Y N 1.273 -1.528 2.223 1.160 -2.822 -0.847 H2 BSE 10 BSE HB1 HC1 H 0 1 N N N Y N N 3.128 0.125 5.101 -1.454 -2.031 -0.706 HC1 BSE 11 BSE HB2 HC2 H 0 1 N N N Y N N 3.814 0.482 4.555 -1.449 -3.490 0.271 HC2 BSE 12 BSE HA HA H 0 1 N N N Y N N 2.875 -2.401 2.531 0.344 -2.521 1.746 HA BSE 13 BSE HC1 HB2 H 0 1 N N N N N N 4.899 -1.083 1.958 1.504 -1.088 0.072 HB2 BSE 14 BSE HC2 HB3 H 0 1 N N N N N N 4.584 -2.872 2.117 0.125 0.027 0.078 HB3 BSE 15 BSE HG HG H 0 1 N N N N N N 6.481 -1.993 3.261 2.178 -0.150 1.757 HG BSE 16 BSE HXT HXT H 0 1 N Y N Y N Y -0.423 0.510 0.681 -2.513 -1.927 3.480 HXT BSE 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 BSE N CB SING N N 1 BSE N H SING N N 2 BSE N H2 SING N N 3 BSE CB CA SING N N 4 BSE CB HB1 SING N N 5 BSE CB HB2 SING N N 6 BSE CA C SING N N 7 BSE CA CC SING N N 8 BSE CA HA SING N N 9 BSE C O DOUB N N 10 BSE C OXT SING N N 11 BSE CC OG SING N N 12 BSE CC HC1 SING N N 13 BSE CC HC2 SING N N 14 BSE OG HG SING N N 15 BSE OXT HXT 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 BSE SMILES ACDLabs 10.04 "O=C(O)C(CN)CO" BSE SMILES_CANONICAL CACTVS 3.341 "NC[C@@H](CO)C(O)=O" BSE SMILES CACTVS 3.341 "NC[CH](CO)C(O)=O" BSE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](CO)C(=O)O)N" BSE SMILES "OpenEye OEToolkits" 1.5.0 "C(C(CO)C(=O)O)N" BSE InChI InChI 1.03 "InChI=1S/C4H9NO3/c5-1-3(2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" BSE InChIKey InChI 1.03 UHLNJPIGFDWGTP-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 BSE "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-3-amino-2-(hydroxymethyl)propanoic acid" BSE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(aminomethyl)-3-hydroxy-propanoic 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 BSE "Create component" 2001-06-01 RCSB BSE "Modify descriptor" 2011-06-04 RCSB BSE "Modify backbone" 2023-11-03 PDBE #