data_B3T # _chem_comp.id B3T _chem_comp.name "3-amino-2,3,5-trideoxy-D-threo-pentonic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-10 _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 133.146 _chem_comp.one_letter_code X _chem_comp.three_letter_code B3T _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 3F4Z _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 B3T CG CG C 0 1 N N R N N N 21.447 -0.848 48.592 -1.835 0.362 -0.504 CG B3T 1 B3T OD1 OD1 O 0 1 N N N N N N 20.867 -2.113 48.225 -2.055 1.301 0.551 OD1 B3T 2 B3T CD2 CD2 C 0 1 N N N N N N 21.338 -0.655 50.100 -2.947 -0.689 -0.492 CD2 B3T 3 B3T CA CB C 0 1 N N R Y N N 20.692 0.258 47.854 -0.483 -0.324 -0.301 CB B3T 4 B3T N N N 0 1 N N N Y Y N 20.850 1.551 48.487 -0.519 -1.125 0.930 N B3T 5 B3T CB CA C 0 1 N N N Y N N 19.200 -0.093 47.772 0.615 0.735 -0.189 CA B3T 6 B3T C C C 0 1 N N N Y N Y 18.818 -0.743 46.466 1.960 0.059 -0.112 C B3T 7 B3T O O O 0 1 N N N Y N Y 19.232 -0.372 45.370 2.033 -1.147 -0.145 O B3T 8 B3T HG HG H 0 1 N N N N N N 22.511 -0.816 48.315 -1.838 0.883 -1.461 HG B3T 9 B3T HOD1 HOD1 H 0 0 N N N N N N 20.739 -2.142 47.284 -2.065 0.905 1.433 HOD1 B3T 10 B3T H1D2 H1D2 H 0 0 N N N N N N 21.312 -1.637 50.595 -3.910 -0.200 -0.636 H1D2 B3T 11 B3T H2D2 H2D2 H 0 0 N N N N N N 22.208 -0.086 50.460 -2.779 -1.405 -1.297 H2D2 B3T 12 B3T H3D2 H3D2 H 0 0 N N N N N N 20.416 -0.103 50.333 -2.944 -1.210 0.465 H3D2 B3T 13 B3T HA HB H 0 1 N N N Y N N 21.122 0.327 46.844 -0.274 -0.975 -1.151 HB B3T 14 B3T H HN H 0 1 N N N Y Y N 21.698 1.976 48.170 0.340 -1.639 1.052 HN B3T 15 B3T HB1 HA H 0 1 N N N Y N N 18.964 -0.792 48.588 0.584 1.385 -1.063 HA B3T 16 B3T HB2 HAA H 0 1 N N N Y N N 18.634 0.847 47.852 0.456 1.329 0.711 HAA B3T 17 B3T H2 HNA H 0 1 N Y N Y Y N 20.886 1.435 49.480 -0.711 -0.544 1.733 HNA B3T 18 B3T OXT OXT O 0 1 N Y N Y N Y 17.921 -1.856 46.505 3.077 0.796 -0.008 OXT B3T 19 B3T HXT HXT H 0 1 N Y N Y N Y 17.764 -2.168 45.622 3.916 0.318 0.037 HXT B3T 20 # 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 B3T CG CD2 SING N N 1 B3T OD1 CG SING N N 2 B3T CD2 H1D2 SING N N 3 B3T CD2 H2D2 SING N N 4 B3T CD2 H3D2 SING N N 5 B3T CA CG SING N N 6 B3T CA N SING N N 7 B3T N H2 SING N N 8 B3T CB CA SING N N 9 B3T CB HB1 SING N N 10 B3T CB HB2 SING N N 11 B3T C CB SING N N 12 B3T C OXT SING N N 13 B3T O C DOUB N N 14 B3T HG CG SING N N 15 B3T HOD1 OD1 SING N N 16 B3T HA CA SING N N 17 B3T H N SING N N 18 B3T OXT HXT SING N N 19 # 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 B3T SMILES ACDLabs 10.04 "O=C(O)CC(N)C(O)C" B3T SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C@H](N)CC(O)=O" B3T SMILES CACTVS 3.341 "C[CH](O)[CH](N)CC(O)=O" B3T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](CC(=O)O)N)O" B3T SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(CC(=O)O)N)O" B3T InChI InChI 1.03 "InChI=1S/C5H11NO3/c1-3(7)4(6)2-5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m1/s1" B3T InChIKey InChI 1.03 NIVRJEWVLMOZNV-QWWZWVQMSA-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 B3T "SYSTEMATIC NAME" ACDLabs 10.04 "3-amino-2,3,5-trideoxy-D-threo-pentonic acid" B3T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,4R)-3-amino-4-hydroxy-pentanoic 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 B3T "Create component" 2008-11-10 RCSB B3T "Modify descriptor" 2011-06-04 RCSB B3T "Modify backbone" 2023-11-03 PDBE #