data_5R5 # _chem_comp.id 5R5 _chem_comp.name "methyl L-serinate" _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 "methyl (2~{S})-2-azanyl-3-oxidanyl-propanoate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-13 _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 ? _chem_comp.three_letter_code 5R5 _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 5EPK _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 5R5 N N1 N 0 1 N N N Y Y N -24.048 20.279 -4.845 1.270 1.547 -0.348 N 5R5 1 5R5 CA C1 C 0 1 N N S Y N N -23.075 19.293 -4.388 0.706 0.194 -0.448 CA 5R5 2 5R5 C C2 C 0 1 N N N Y N Y -22.501 19.944 -3.119 -0.743 0.222 -0.037 C 5R5 3 5R5 CB C3 C 0 1 N N N N N N -21.979 19.044 -5.451 1.480 -0.750 0.476 CB 5R5 4 5R5 OG O1 O 0 1 N N N N N N -21.225 20.218 -5.766 2.828 -0.867 0.016 OG 5R5 5 5R5 O O2 O 0 1 N N N Y N Y -21.329 20.211 -3.032 -1.164 1.136 0.632 O 5R5 6 5R5 C1 C4 C 0 1 N N N N N N -22.781 21.100 -1.089 -2.951 -0.675 0.018 C1 5R5 7 5R5 OXT O3 O 0 1 N N N Y N Y -23.337 20.336 -2.147 -1.567 -0.768 -0.414 OXT 5R5 8 5R5 H H1 H 0 1 N N N Y Y N -24.741 20.417 -4.137 0.819 2.175 -0.996 H 5R5 9 5R5 H2 H2 H 0 1 N Y N Y Y N -23.583 21.145 -5.030 1.208 1.896 0.596 H2 5R5 10 5R5 HA H4 H 0 1 N N N Y N N -23.567 18.343 -4.132 0.786 -0.158 -1.476 HA 5R5 11 5R5 HB2 H5 H 0 1 N N N N N N -22.460 18.680 -6.371 1.475 -0.350 1.490 HB2 5R5 12 5R5 HB3 H6 H 0 1 N N N N N N -21.289 18.277 -5.069 1.007 -1.732 0.470 HB3 5R5 13 5R5 HG H7 H 0 1 N N N N N N -20.975 20.659 -4.963 3.378 -1.452 0.555 HG 5R5 14 5R5 H11 H8 H 0 1 N N N N N N -23.570 21.354 -0.365 -2.991 -0.660 1.107 H11 5R5 15 5R5 H12 H9 H 0 1 N N N N N N -21.997 20.514 -0.587 -3.393 0.240 -0.375 H12 5R5 16 5R5 H13 H10 H 0 1 N N N N N N -22.345 22.025 -1.495 -3.506 -1.536 -0.354 H13 5R5 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 5R5 OG CB SING N N 1 5R5 CB CA SING N N 2 5R5 N CA SING N N 3 5R5 CA C SING N N 4 5R5 C O DOUB N N 5 5R5 C OXT SING N N 6 5R5 OXT C1 SING N N 7 5R5 N H SING N N 8 5R5 N H2 SING N N 9 5R5 CA HA SING N N 10 5R5 CB HB2 SING N N 11 5R5 CB HB3 SING N N 12 5R5 OG HG SING N N 13 5R5 C1 H11 SING N N 14 5R5 C1 H12 SING N N 15 5R5 C1 H13 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 5R5 SMILES ACDLabs 12.01 "NC(C(=O)OC)CO" 5R5 InChI InChI 1.03 "InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1" 5R5 InChIKey InChI 1.03 ANSUDRATXSJBLY-VKHMYHEASA-N 5R5 SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@H](N)CO" 5R5 SMILES CACTVS 3.385 "COC(=O)[CH](N)CO" 5R5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)[C@H](CO)N" 5R5 SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)C(CO)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 5R5 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl L-serinate" 5R5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl (2~{S})-2-azanyl-3-oxidanyl-propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5R5 "Create component" 2015-11-13 RCSB 5R5 "Initial release" 2015-12-16 RCSB 5R5 "Modify atom id" 2019-11-19 RCSB 5R5 "Modify synonyms" 2020-06-05 PDBE 5R5 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5R5 _pdbx_chem_comp_synonyms.name "methyl (2~{S})-2-azanyl-3-oxidanyl-propanoate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #