data_C5S # _chem_comp.id C5S _chem_comp.name "N-formyl-D-aspartic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H7 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-13 _chem_comp.pdbx_modified_date 2018-02-16 _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 161.113 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C5S _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 6AZS _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 C5S C01 C1 C 0 1 N N N -32.194 6.881 53.082 -0.973 0.981 -0.228 C01 C5S 1 C5S C02 C2 C 0 1 N N R -32.737 5.870 51.966 0.276 0.184 0.151 C02 C5S 2 C5S C03 C3 C 0 1 N N N -33.224 4.674 52.710 1.495 1.057 -0.002 C03 C5S 3 C5S O04 O1 O 0 1 N N N -34.197 3.995 52.213 2.375 0.738 -0.767 O04 C5S 4 C5S O05 O2 O 0 1 N N N -32.705 4.398 53.726 1.604 2.188 0.711 O05 C5S 5 C5S N06 N1 N 0 1 N N N -32.142 5.161 50.693 0.397 -0.982 -0.728 N06 C5S 6 C5S C07 C4 C 0 1 N N N -31.258 3.915 50.496 1.072 -2.073 -0.312 C07 C5S 7 C5S O08 O3 O 0 1 N N N -30.926 3.406 51.580 1.578 -2.089 0.790 O08 C5S 8 C5S C09 C5 C 0 1 N N N -32.839 7.283 54.426 -2.201 0.149 0.042 C09 C5S 9 C5S O10 O4 O 0 1 N N N -34.066 7.099 54.796 -2.088 -0.967 0.491 O10 C5S 10 C5S O11 O5 O 0 1 N N N -32.104 7.943 55.275 -3.420 0.648 -0.217 O11 C5S 11 C5S H1 H1 H 0 1 N N N -31.210 6.477 53.361 -1.015 1.894 0.366 H1 C5S 12 C5S H2 H2 H 0 1 N N N -32.061 7.833 52.547 -0.933 1.237 -1.286 H2 C5S 13 C5S H3 H3 H 0 1 N N N -33.650 6.359 51.594 0.195 -0.149 1.186 H3 C5S 14 C5S H4 H4 H 0 1 N N N -33.115 3.623 54.091 2.404 2.716 0.579 H4 C5S 15 C5S H5 H5 H 0 1 N N N -32.389 5.612 49.835 -0.008 -0.969 -1.609 H5 C5S 16 C5S H7 H7 H 0 1 N N N -30.962 3.530 49.531 1.161 -2.932 -0.960 H7 C5S 17 C5S H10 H10 H 0 1 N N N -32.626 8.174 56.034 -4.177 0.077 -0.028 H10 C5S 18 # 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 C5S C07 N06 SING N N 1 C5S C07 O08 DOUB N N 2 C5S N06 C02 SING N N 3 C5S C02 C03 SING N N 4 C5S C02 C01 SING N N 5 C5S O04 C03 DOUB N N 6 C5S C03 O05 SING N N 7 C5S C01 C09 SING N N 8 C5S C09 O10 DOUB N N 9 C5S C09 O11 SING N N 10 C5S C01 H1 SING N N 11 C5S C01 H2 SING N N 12 C5S C02 H3 SING N N 13 C5S O05 H4 SING N N 14 C5S N06 H5 SING N N 15 C5S C07 H7 SING N N 16 C5S O11 H10 SING N N 17 # 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 C5S SMILES ACDLabs 12.01 "C(C(=O)O)C(C(O)=O)NC=O" C5S InChI InChI 1.03 "InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m1/s1" C5S InChIKey InChI 1.03 MQUUQXIFCBBFDP-GSVOUGTGSA-N C5S SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@@H](NC=O)C(O)=O" C5S SMILES CACTVS 3.385 "OC(=O)C[CH](NC=O)C(O)=O" C5S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@H](C(=O)O)NC=O)C(=O)O" C5S SMILES "OpenEye OEToolkits" 2.0.6 "C(C(C(=O)O)NC=O)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 C5S "SYSTEMATIC NAME" ACDLabs 12.01 "N-formyl-D-aspartic acid" C5S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-formamidobutanedioic 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 C5S "Create component" 2017-09-13 RCSB C5S "Initial release" 2018-02-21 RCSB #