data_999 # _chem_comp.id 999 _chem_comp.name "(3S)-3-hydroxy-D-aspartic acid" _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H7 N O5" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-31 _chem_comp.pdbx_modified_date 2015-01-23 _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 149.102 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 999 _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 3WQD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 999 OD2 OD2 O 0 1 N N N 1.638 -52.449 -19.126 -2.373 -1.201 -0.187 OD2 999 1 999 CG CG C 0 1 N N N 1.665 -53.611 -19.576 -1.905 0.052 -0.079 CG 999 2 999 OD1 OD1 O 0 1 N N N 0.622 -54.304 -19.773 -2.623 0.932 0.335 OD1 999 3 999 CB CB C 0 1 N N S 3.024 -54.186 -19.909 -0.484 0.363 -0.475 CB 999 4 999 OB OB O 0 1 N N N 4.040 -53.169 -19.589 -0.261 1.772 -0.382 OB 999 5 999 CA CA C 0 1 N N R 3.272 -55.487 -19.146 0.478 -0.368 0.463 CA 999 6 999 N N N 0 1 N N N 4.579 -56.071 -19.551 0.249 -1.816 0.367 N 999 7 999 C C C 0 1 N N N 3.312 -55.341 -17.659 1.898 -0.058 0.067 C 999 8 999 OXT OXT O 0 1 N Y N 2.233 -55.159 -17.042 2.463 1.100 0.446 OXT 999 9 999 O O O 0 1 N N N 4.396 -55.485 -17.067 2.529 -0.851 -0.591 O 999 10 999 H1 H1 H 0 1 N N N 0.738 -52.192 -18.966 -3.290 -1.352 0.079 H1 999 11 999 HB HB H 0 1 N N N 3.059 -54.403 -20.987 -0.313 0.035 -1.500 HB 999 12 999 H3 H3 H 0 1 N N N 4.904 -53.509 -19.791 -0.396 2.134 0.504 H3 999 13 999 HA HA H 0 1 N N N 2.473 -56.196 -19.408 0.306 -0.040 1.488 HA 999 14 999 H H H 0 1 N N N 4.735 -56.921 -19.048 0.401 -2.145 -0.574 H 999 15 999 H2 H2 H 0 1 N Y N 4.569 -56.261 -20.533 0.827 -2.318 1.024 H2 999 16 999 HXT HXT H 0 1 N Y N 2.399 -55.154 -16.107 3.376 1.255 0.168 HXT 999 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 999 CB OB SING N N 1 999 CB CG SING N N 2 999 CB CA SING N N 3 999 OD1 CG DOUB N N 4 999 CG OD2 SING N N 5 999 N CA SING N N 6 999 CA C SING N N 7 999 C O DOUB N N 8 999 C OXT SING N N 9 999 OD2 H1 SING N N 10 999 CB HB SING N N 11 999 OB H3 SING N N 12 999 CA HA SING N N 13 999 N H SING N N 14 999 N H2 SING N N 15 999 OXT HXT 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 999 SMILES ACDLabs 12.01 "O=C(O)C(O)C(C(=O)O)N" 999 InChI InChI 1.03 "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m1/s1" 999 InChIKey InChI 1.03 YYLQUHNPNCGKJQ-NCGGTJAESA-N 999 SMILES_CANONICAL CACTVS 3.385 "N[C@H]([C@H](O)C(O)=O)C(O)=O" 999 SMILES CACTVS 3.385 "N[CH]([CH](O)C(O)=O)C(O)=O" 999 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[C@@H]([C@@H](C(=O)O)O)(C(=O)O)N" 999 SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(=O)O)O)(C(=O)O)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 999 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-hydroxy-D-aspartic acid" 999 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S)-2-azanyl-3-oxidanyl-butanedioic 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 999 "Create component" 2014-01-31 PDBJ 999 "Initial release" 2015-01-28 RCSB #