data_SL5 # _chem_comp.id SL5 _chem_comp.name "(2S,4S,5R)-2-[(2-hydroxyethoxy)methyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-06 _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 205.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SL5 _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 4AWS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 SL5 C C C 0 1 N N N Y N Y 14.111 -22.436 -8.558 -2.898 0.839 -0.153 C SL5 1 SL5 N N N 0 1 N N N Y Y N 12.264 -23.669 -9.737 -0.542 0.786 0.531 N SL5 2 SL5 O O O 0 1 N N N Y N Y 14.513 -21.659 -7.629 -3.127 1.375 0.906 O SL5 3 SL5 C5 C5 C 0 1 N N S N N N 12.274 -24.957 -9.034 -0.054 -0.368 1.319 C5 SL5 4 SL5 C6 C6 C 0 1 N N N N N N 11.376 -26.101 -9.489 1.438 -0.210 1.619 C6 SL5 5 SL5 O7 O7 O 0 1 N N N N N N 12.107 -26.745 -10.525 2.166 -0.140 0.392 O7 SL5 6 SL5 C8 C8 C 0 1 N N N N N N 12.182 -28.129 -11.163 3.577 0.009 0.561 C8 SL5 7 SL5 C9 C9 C 0 1 N N N N N N 12.993 -28.614 -12.328 4.252 0.072 -0.811 C9 SL5 8 SL5 CA CA C 0 1 N N S Y N N 12.649 -22.711 -8.697 -1.542 0.236 -0.414 CA SL5 9 SL5 CB CB C 0 1 N N R N N N 12.058 -23.268 -7.428 -1.562 -1.281 -0.125 CB SL5 10 SL5 O10 O10 O 0 1 N N N N N N 12.113 -30.247 -12.574 3.826 1.251 -1.497 O10 SL5 11 SL5 OG1 OG1 O 0 1 N N N N N N 11.740 -24.611 -7.778 -0.275 -1.528 0.489 OG1 SL5 12 SL5 CG2 CG2 C 0 1 N N N N N N 10.788 -22.507 -7.008 -1.699 -2.075 -1.426 CG2 SL5 13 SL5 OXT OXT O 0 1 N Y N Y N Y 15.001 -22.975 -9.388 -3.853 0.775 -1.093 OXT SL5 14 SL5 H HN H 0 1 N Y N Y Y N 12.924 -23.666 -10.488 -0.957 1.484 1.130 HN SL5 15 SL5 H5 H5 H 0 1 N N N N N N 13.306 -25.324 -8.934 -0.618 -0.455 2.248 H5 SL5 16 SL5 H6 H6 H 0 1 N N N N N N 11.184 -26.797 -8.659 1.599 0.705 2.190 H6 SL5 17 SL5 H6A H6A H 0 1 N N N N N N 10.420 -25.715 -9.872 1.784 -1.065 2.199 H6A SL5 18 SL5 H8 H8 H 0 1 N N N N N N 12.481 -28.789 -10.336 3.782 0.928 1.109 H8 SL5 19 SL5 H8A H8A H 0 1 N N N N N N 11.143 -28.348 -11.450 3.968 -0.842 1.119 H8A SL5 20 SL5 H9A H9A H 0 1 N N N N N N 12.904 -27.954 -13.204 5.334 0.096 -0.683 H9A SL5 21 SL5 H9B H9B H 0 1 N N N N N N 14.055 -28.745 -12.074 3.974 -0.807 -1.393 H9B SL5 22 SL5 HA HA H 0 1 N N N Y N N 12.146 -21.756 -8.908 -1.235 0.425 -1.443 HA SL5 23 SL5 HB HB H 0 1 N N N N N N 12.799 -23.230 -6.616 -2.369 -1.529 0.564 HB SL5 24 SL5 HO10 HO10 H 0 0 N N N N N N 12.507 -30.713 -13.302 4.215 1.357 -2.376 HO10 SL5 25 SL5 HG2 HG2 H 0 1 N N N N N N 10.389 -22.943 -6.080 -0.856 -1.850 -2.079 HG2 SL5 26 SL5 HG2A HG2A H 0 0 N N N N N N 11.034 -21.448 -6.839 -1.712 -3.141 -1.201 HG2A SL5 27 SL5 HG2B HG2B H 0 0 N N N N N N 10.033 -22.586 -7.804 -2.628 -1.797 -1.924 HG2B SL5 28 SL5 HXT HXT H 0 1 N Y N Y N Y 15.873 -22.682 -9.152 -4.709 1.172 -0.878 HXT SL5 29 # 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 SL5 C O DOUB N N 1 SL5 C CA SING N N 2 SL5 C OXT SING N N 3 SL5 N C5 SING N N 4 SL5 N CA SING N N 5 SL5 C5 C6 SING N N 6 SL5 C5 OG1 SING N N 7 SL5 C6 O7 SING N N 8 SL5 O7 C8 SING N N 9 SL5 C8 C9 SING N N 10 SL5 CA CB SING N N 11 SL5 CB OG1 SING N N 12 SL5 CB CG2 SING N N 13 SL5 N H SING N N 14 SL5 C5 H5 SING N N 15 SL5 C6 H6 SING N N 16 SL5 C6 H6A SING N N 17 SL5 C8 H8 SING N N 18 SL5 C8 H8A SING N N 19 SL5 C9 H9A SING N N 20 SL5 C9 H9B SING N N 21 SL5 CA HA SING N N 22 SL5 CB HB SING N N 23 SL5 C9 O10 SING N N 24 SL5 O10 HO10 SING N N 25 SL5 CG2 HG2 SING N N 26 SL5 CG2 HG2A SING N N 27 SL5 CG2 HG2B SING N N 28 SL5 OXT HXT SING N N 29 # 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 SL5 InChI InChI 1.03 "InChI=1S/C8H15NO4.H2O/c1-3-12-4-6-9-7(8(10)11)5(2)13-6;/h5-7,9H,3-4H2,1-2H3,(H,10,11);1H2/p-1/t5-,6+,7+;/m1./s1" SL5 InChIKey InChI 1.03 DCKIKIARQLUQCX-NLRFIBDTSA-M SL5 SMILES ACDLabs 12.01 "O=C(O)C1NC(OC1C)COCCO" SL5 SMILES_CANONICAL CACTVS 3.370 "C[C@H]1O[C@@H](COCCO)N[C@@H]1C(O)=O" SL5 SMILES CACTVS 3.370 "C[CH]1O[CH](COCCO)N[CH]1C(O)=O" SL5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@H](N[C@@H](O1)COCCO)C(=O)O" SL5 SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(NC(O1)COCCO)C(=O)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 SL5 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4S,5R)-2-[(2-hydroxyethoxy)methyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid" SL5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,4S,5R)-2-(2-hydroxyethyloxymethyl)-5-methyl-1,3-oxazolidine-4-carboxylic 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 SL5 "Create component" 2012-06-06 EBI SL5 "Initial release" 2013-06-26 RCSB SL5 "Modify backbone" 2023-11-03 PDBE #