data_DSE # _chem_comp.id DSE _chem_comp.name N-METHYL-D-SERINE _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 DSE _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 1CWH _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 DSE N N N 0 1 N N N Y Y N 50.207 13.908 20.378 0.881 0.438 1.384 N DSE 1 DSE CA CA C 0 1 N N R Y N N 50.900 12.758 19.765 0.515 -0.205 0.115 CA DSE 2 DSE C C C 0 1 N N N Y N Y 50.475 12.600 18.320 -0.971 -0.085 -0.098 C DSE 3 DSE O O O 0 1 N N N Y N Y 51.233 13.037 17.444 -1.562 -0.937 -0.718 O DSE 4 DSE OXT OXT O 0 1 N Y N Y N Y 49.290 12.053 18.006 -1.638 0.967 0.399 OXT DSE 5 DSE CB CB C 0 1 N N N N N N 52.407 12.969 19.865 1.253 0.481 -1.035 CB DSE 6 DSE CN CN C 0 1 N N N N N N 50.166 15.243 19.683 0.791 -0.596 2.423 CN DSE 7 DSE OG OG O 0 1 N N N N N N 53.039 11.720 20.077 0.898 -0.144 -2.270 OG DSE 8 DSE H HN H 0 1 N Y N Y Y N 50.589 14.048 21.313 0.159 1.114 1.584 H DSE 9 DSE HA HA H 0 1 N N N Y N N 50.626 11.823 20.308 0.794 -1.258 0.148 HA DSE 10 DSE HXT HXT H 0 1 N Y N Y N Y 49.023 11.953 17.099 -2.592 1.043 0.262 HXT DSE 11 DSE HB2 1HB H 0 1 N N N N N N 52.818 13.506 18.979 0.975 1.534 -1.069 HB2 DSE 12 DSE HB3 2HB H 0 1 N N N N N N 52.678 13.718 20.644 2.329 0.394 -0.881 HB3 DSE 13 DSE HN1 1HN H 0 1 N N N N N N 49.642 16.111 20.146 1.054 -0.165 3.389 HN1 DSE 14 DSE HN2 2HN H 0 1 N N N N N N 51.213 15.549 19.456 -0.227 -0.982 2.464 HN2 DSE 15 DSE HN3 3HN H 0 1 N N N N N N 49.747 15.089 18.660 1.479 -1.408 2.188 HN3 DSE 16 DSE HG HOG H 0 1 N N N N N N 53.977 11.851 20.139 1.383 0.316 -2.967 HG DSE 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 DSE N CA SING N N 1 DSE N CN SING N N 2 DSE N H SING N N 3 DSE CA C SING N N 4 DSE CA CB SING N N 5 DSE CA HA SING N N 6 DSE C O DOUB N N 7 DSE C OXT SING N N 8 DSE OXT HXT SING N N 9 DSE CB OG SING N N 10 DSE CB HB2 SING N N 11 DSE CB HB3 SING N N 12 DSE CN HN1 SING N N 13 DSE CN HN2 SING N N 14 DSE CN HN3 SING N N 15 DSE OG HG 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 DSE SMILES ACDLabs 10.04 "O=C(O)C(NC)CO" DSE SMILES_CANONICAL CACTVS 3.341 "CN[C@H](CO)C(O)=O" DSE SMILES CACTVS 3.341 "CN[CH](CO)C(O)=O" DSE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN[C@H](CO)C(=O)O" DSE SMILES "OpenEye OEToolkits" 1.5.0 "CNC(CO)C(=O)O" DSE InChI InChI 1.03 "InChI=1S/C4H9NO3/c1-5-3(2-6)4(7)8/h3,5-6H,2H2,1H3,(H,7,8)/t3-/m1/s1" DSE InChIKey InChI 1.03 PSFABYLDRXJYID-GSVOUGTGSA-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 DSE "SYSTEMATIC NAME" ACDLabs 10.04 N-methyl-D-serine DSE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-3-hydroxy-2-methylamino-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 DSE "Create component" 1999-07-08 RCSB DSE "Modify descriptor" 2011-06-04 RCSB DSE "Modify backbone" 2023-11-03 PDBE #