data_OAS # _chem_comp.id OAS _chem_comp.name O-ACETYLSERINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O4" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-02-01 _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 147.129 _chem_comp.one_letter_code S _chem_comp.three_letter_code OAS _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 1EBV _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 OAS N N N 0 1 N N N Y Y N 31.010 33.454 195.048 -1.836 -0.102 -1.017 N OAS 1 OAS CA CA C 0 1 N N S Y N N 31.442 34.660 195.732 -0.474 0.448 -1.062 CA OAS 2 OAS CB CB C 0 1 N N N N N N 30.269 35.417 196.372 0.329 -0.083 0.125 CB OAS 3 OAS OG OG O 0 1 N N N N N N 30.545 36.808 196.178 -0.313 0.316 1.363 OG OAS 4 OAS C C C 0 1 N N N Y N Y 32.572 34.525 196.733 0.193 0.033 -2.348 C OAS 5 OAS O O O 0 1 N N N Y N Y 33.420 35.416 196.834 -0.105 -1.012 -2.873 O OAS 6 OAS C2A C2A C 0 1 N N N N N N 30.177 39.165 196.317 -0.448 0.374 3.828 C2A OAS 7 OAS C1A C1A C 0 1 N N N N N N 29.750 37.752 196.595 0.219 -0.040 2.542 C1A OAS 8 OAS OAC OAC O 0 1 N N N N N N 28.710 37.512 197.173 1.234 -0.695 2.573 OAC OAS 9 OAS OXT OXT O 0 1 N Y N Y N Y 32.620 33.427 197.470 1.119 0.826 -2.909 OXT OAS 10 OAS H2 HN2 H 0 1 N Y N Y Y N 31.789 32.951 194.622 -1.744 -1.105 -1.067 H2 OAS 11 OAS H H H 0 1 N N N Y Y N 30.284 33.659 194.360 -2.205 0.110 -0.103 H OAS 12 OAS HA HA H 0 1 N N N Y N N 31.878 35.250 194.893 -0.521 1.536 -1.011 HA OAS 13 OAS HB2 1HB H 0 1 N N N N N N 29.272 35.102 195.984 1.339 0.325 0.092 HB2 OAS 14 OAS HB3 2HB H 0 1 N N N N N N 30.091 35.143 197.438 0.376 -1.171 0.074 HB3 OAS 15 OAS HC21 1HC2 H 0 0 N N N N N N 29.496 39.973 196.673 0.124 -0.004 4.674 HC21 OAS 16 OAS HC22 2HC2 H 0 0 N N N N N N 31.201 39.332 196.722 -0.495 1.461 3.879 HC22 OAS 17 OAS HC23 3HC2 H 0 0 N N N N N N 30.366 39.290 195.225 -1.458 -0.034 3.861 HC23 OAS 18 OAS HXT HXT H 0 1 N Y N Y N Y 33.328 33.342 198.097 1.548 0.559 -3.733 HXT OAS 19 # 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 OAS N CA SING N N 1 OAS N H2 SING N N 2 OAS N H SING N N 3 OAS CA CB SING N N 4 OAS CA C SING N N 5 OAS CA HA SING N N 6 OAS CB OG SING N N 7 OAS CB HB2 SING N N 8 OAS CB HB3 SING N N 9 OAS OG C1A SING N N 10 OAS C O DOUB N N 11 OAS C OXT SING N N 12 OAS C2A C1A SING N N 13 OAS C2A HC21 SING N N 14 OAS C2A HC22 SING N N 15 OAS C2A HC23 SING N N 16 OAS C1A OAC DOUB N N 17 OAS OXT HXT SING N N 18 # 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 OAS SMILES ACDLabs 10.04 "O=C(OCC(N)C(=O)O)C" OAS SMILES_CANONICAL CACTVS 3.341 "CC(=O)OC[C@H](N)C(O)=O" OAS SMILES CACTVS 3.341 "CC(=O)OC[CH](N)C(O)=O" OAS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)OC[C@@H](C(=O)O)N" OAS SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)OCC(C(=O)O)N" OAS InChI InChI 1.03 "InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" OAS InChIKey InChI 1.03 VZXPDPZARILFQX-BYPYZUCNSA-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 OAS "SYSTEMATIC NAME" ACDLabs 10.04 O-acetyl-L-serine OAS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-acetyloxy-2-amino-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 OAS "Create component" 2000-02-01 EBI OAS "Modify descriptor" 2011-06-04 RCSB OAS "Modify backbone" 2023-11-03 PDBE #