data_BH2 # _chem_comp.id BH2 _chem_comp.name "(3R)-3-hydroxy-L-aspartic acid" _chem_comp.type "L-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 2011-01-07 _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 149.102 _chem_comp.one_letter_code D _chem_comp.three_letter_code BH2 _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 2DDE _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 BH2 C C C 0 1 N N N Y N Y -2.841 0.085 2.409 -1.908 -0.079 0.076 C BH2 1 BH2 N N N 0 1 N N N Y Y N -0.378 -0.106 2.379 -0.239 -1.819 0.381 N BH2 2 BH2 O O O 0 1 N N N Y N Y -3.886 0.624 2.715 -2.533 -0.882 -0.575 O BH2 3 BH2 CA CA C 0 1 N N S Y N N -1.544 0.384 3.167 -0.483 -0.373 0.469 CA BH2 4 BH2 CB CB C 0 1 N N R N N N -1.411 1.942 3.391 0.469 0.363 -0.475 CB BH2 5 BH2 OB OB O 0 1 N N N N N N -2.108 2.573 2.250 0.232 1.770 -0.390 OB BH2 6 BH2 CG CG C 0 1 N N N N N N -1.589 2.498 4.760 1.894 0.069 -0.083 CG BH2 7 BH2 OD1 OD1 O 0 1 N N N N N N -0.777 2.183 5.614 2.374 -1.180 -0.185 OD1 BH2 8 BH2 OD2 OD2 O 0 1 N N N N N N -2.537 3.238 4.960 2.604 0.958 0.324 OD2 BH2 9 BH2 HA HA H 0 1 N N N Y N N -1.566 -0.127 4.141 -0.311 -0.037 1.492 HA BH2 10 BH2 HB HB H 0 1 N N N N N N -0.351 2.234 3.381 0.297 0.028 -1.498 HB BH2 11 BH2 H2 H1N H 0 1 N Y N Y Y N -0.461 -1.093 2.240 -0.391 -2.155 -0.558 H1N BH2 12 BH2 HOB HOB H 0 1 N N N N N N -2.913 2.102 2.070 0.366 2.138 0.494 HOB BH2 13 BH2 OXT OXT O 0 1 N Y N Y N Y -2.822 -0.845 1.322 -2.481 1.077 0.446 O5 BH2 14 BH2 H HN H 0 1 N N N Y Y N 0.467 0.090 2.876 0.690 -2.049 0.701 HN BH2 15 BH2 HOD1 HOD1 H 0 0 N N N N N N -1.004 2.601 6.437 3.294 -1.319 0.079 HOD1 BH2 16 BH2 HXT HXT H 0 1 N Y N Y N Y -3.695 -0.923 0.956 -3.395 1.223 0.167 H7 BH2 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 BH2 C O DOUB N N 1 BH2 C CA SING N N 2 BH2 C OXT SING N N 3 BH2 N CA SING N N 4 BH2 N H SING N N 5 BH2 CA CB SING N N 6 BH2 CA HA SING N N 7 BH2 CB HB SING N N 8 BH2 CB CG SING N N 9 BH2 OB CB SING N N 10 BH2 CG OD2 DOUB N N 11 BH2 CG OD1 SING N N 12 BH2 OD1 HOD1 SING N N 13 BH2 H2 N SING N N 14 BH2 HOB OB SING N N 15 BH2 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 BH2 SMILES ACDLabs 12.01 "O=C(O)C(O)C(C(=O)O)N" BH2 SMILES_CANONICAL CACTVS 3.370 "N[C@@H]([C@@H](O)C(O)=O)C(O)=O" BH2 SMILES CACTVS 3.370 "N[CH]([CH](O)C(O)=O)C(O)=O" BH2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[C@H]([C@H](C(=O)O)O)(C(=O)O)N" BH2 SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(=O)O)O)(C(=O)O)N" BH2 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+/m0/s1" BH2 InChIKey InChI 1.03 YYLQUHNPNCGKJQ-NHYDCYSISA-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 BH2 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-hydroxy-L-aspartic acid" BH2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3R)-2-azanyl-3-hydroxy-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 BH2 "Create component" 2011-01-07 RCSB BH2 "Modify descriptor" 2011-06-04 RCSB BH2 "Modify backbone" 2023-11-03 PDBE #