data_SAC # _chem_comp.id SAC _chem_comp.name N-ACETYL-SERINE _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 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 SAC _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 1EVU _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.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 SAC C1A C1A C 0 1 N N N 28.800 -20.442 52.184 0.209 0.164 2.017 C1A SAC 1 SAC C2A C2A C 0 1 N N N 27.582 -20.920 52.921 0.302 -0.529 3.351 C2A SAC 2 SAC OAC OAC O 0 1 N N N 29.486 -19.404 52.332 -0.139 1.324 1.960 OAC SAC 3 SAC N N N 0 1 N N N 29.134 -21.312 51.223 0.515 -0.504 0.887 N SAC 4 SAC CA CA C 0 1 N N S 28.095 -22.115 50.607 0.425 0.170 -0.409 CA SAC 5 SAC C C C 0 1 N N N 28.033 -23.481 51.295 -0.959 -0.012 -0.975 C SAC 6 SAC O O O 0 1 N N N 28.600 -23.731 52.381 -1.434 0.834 -1.694 O SAC 7 SAC OXT OXT O 0 1 N Y N 27.550 -24.489 50.589 -1.665 -1.115 -0.681 OXT SAC 8 SAC CB CB C 0 1 N N N 28.387 -22.131 49.125 1.452 -0.432 -1.370 CB SAC 9 SAC OG OG O 0 1 N N N 27.634 -21.367 48.257 1.364 0.225 -2.635 OG SAC 10 SAC H2A1 1H2A H 0 0 N N N 26.971 -21.843 52.789 0.019 0.164 4.142 H2A1 SAC 11 SAC H2A2 2H2A H 0 0 N N N 27.880 -20.924 53.995 -0.370 -1.387 3.363 H2A2 SAC 12 SAC H2A3 3H2A H 0 0 N N N 26.852 -20.080 52.843 1.325 -0.868 3.515 H2A3 SAC 13 SAC H HN H 0 1 N N N 30.122 -21.360 50.974 0.794 -1.432 0.933 H SAC 14 SAC HA HA H 0 1 N N N 27.067 -21.701 50.733 0.628 1.233 -0.281 HA SAC 15 SAC HXT HXT H 0 1 N Y N 27.511 -25.336 51.016 -2.553 -1.232 -1.044 HXT SAC 16 SAC HB2 1HB H 0 1 N N N 29.461 -21.872 48.977 2.453 -0.300 -0.960 HB2 SAC 17 SAC HB3 2HB H 0 1 N N N 28.359 -23.189 48.774 1.249 -1.495 -1.498 HB3 SAC 18 SAC HG HOG H 0 1 N N N 27.817 -21.377 47.325 2.026 -0.183 -3.209 HG SAC 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 SAC C1A C2A SING N N 1 SAC C1A OAC DOUB N N 2 SAC C1A N SING N N 3 SAC C2A H2A1 SING N N 4 SAC C2A H2A2 SING N N 5 SAC C2A H2A3 SING N N 6 SAC N CA SING N N 7 SAC N H SING N N 8 SAC CA C SING N N 9 SAC CA CB SING N N 10 SAC CA HA SING N N 11 SAC C O DOUB N N 12 SAC C OXT SING N N 13 SAC OXT HXT SING N N 14 SAC CB OG SING N N 15 SAC CB HB2 SING N N 16 SAC CB HB3 SING N N 17 SAC OG HG 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 SAC SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C)CO" SAC SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](CO)C(O)=O" SAC SMILES CACTVS 3.341 "CC(=O)N[CH](CO)C(O)=O" SAC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](CO)C(=O)O" SAC SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(CO)C(=O)O" SAC InChI InChI 1.03 "InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1" SAC InChIKey InChI 1.03 JJIHLJJYMXLCOY-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 SAC "SYSTEMATIC NAME" ACDLabs 10.04 N-acetyl-L-serine SAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-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 SAC "Create component" 1999-07-08 RCSB SAC "Modify descriptor" 2011-06-04 RCSB #