data_2TL # _chem_comp.id 2TL _chem_comp.name D-allothreonine _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-03 _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 T _chem_comp.three_letter_code 2TL _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 2RPL _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.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 2TL N N N 0 1 N N N Y Y N -16.010 2.399 -3.799 0.159 1.915 0.280 N 2TL 1 2TL CA CA C 0 1 N N R Y N N -16.019 1.252 -4.675 0.094 0.459 0.460 CA 2TL 2 2TL CB CB C 0 1 N N R N N N -16.299 1.740 -6.117 1.169 -0.210 -0.399 CB 2TL 3 2TL OG1 OG1 O 0 1 N N N N N N -17.354 2.700 -6.224 1.106 -1.626 -0.224 OG1 2TL 4 2TL CG2 CG2 C 0 1 N N N N N N -16.594 0.604 -7.096 2.549 0.296 0.027 CG2 2TL 5 2TL C C C 0 1 N N N Y N Y -17.019 0.278 -4.069 -1.265 -0.039 0.040 C 2TL 6 2TL O O O 0 1 N N N Y N Y -18.222 0.366 -4.328 -1.957 0.634 -0.687 O 2TL 7 2TL OXT OXT O 0 1 N Y N Y N Y -16.545 -0.520 -3.111 -1.707 -1.230 0.473 OXT 2TL 8 2TL H H H 0 1 N N N Y Y N -16.008 2.092 -2.847 0.006 2.168 -0.685 H 2TL 9 2TL H2 H2 H 0 1 N Y N Y Y N -15.191 2.946 -3.975 -0.499 2.384 0.885 H2 2TL 10 2TL HA HA H 0 1 N N N Y N N -15.064 0.712 -4.759 0.262 0.214 1.509 HA 2TL 11 2TL HB HB H 0 1 N N N N N N -15.352 2.229 -6.390 1.001 0.035 -1.447 HB 2TL 12 2TL HG1 HG1 H 0 1 N N N N N N -17.678 2.913 -5.357 1.247 -1.917 0.688 HG1 2TL 13 2TL HG21 HG21 H 0 0 N N N N N N -16.665 1.008 -8.117 2.717 0.051 1.076 HG21 2TL 14 2TL HG22 HG22 H 0 0 N N N N N N -15.783 -0.138 -7.051 3.315 -0.180 -0.584 HG22 2TL 15 2TL HG23 HG23 H 0 0 N N N N N N -17.546 0.125 -6.825 2.597 1.377 -0.106 HG23 2TL 16 2TL HXT HXT H 0 1 N Y N Y N Y -17.266 -0.978 -2.694 -2.585 -1.507 0.177 HXT 2TL 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 2TL N CA SING N N 1 2TL CA CB SING N N 2 2TL CA C SING N N 3 2TL CB OG1 SING N N 4 2TL CB CG2 SING N N 5 2TL C O DOUB N N 6 2TL C OXT SING N N 7 2TL N H SING N N 8 2TL N H2 SING N N 9 2TL CA HA SING N N 10 2TL CB HB SING N N 11 2TL OG1 HG1 SING N N 12 2TL CG2 HG21 SING N N 13 2TL CG2 HG22 SING N N 14 2TL CG2 HG23 SING N N 15 2TL 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 2TL SMILES ACDLabs 10.04 "O=C(O)C(N)C(O)C" 2TL SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C@@H](N)C(O)=O" 2TL SMILES CACTVS 3.341 "C[CH](O)[CH](N)C(O)=O" 2TL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@H](C(=O)O)N)O" 2TL SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)O)N)O" 2TL InChI InChI 1.03 "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1" 2TL InChIKey InChI 1.03 AYFVYJQAPQTCCC-PWNYCUMCSA-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 2TL "SYSTEMATIC NAME" ACDLabs 10.04 D-allothreonine 2TL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R)-2-amino-3-hydroxy-butanoic 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 2TL "Create component" 2008-06-03 PDBJ 2TL "Modify descriptor" 2011-06-04 RCSB 2TL "Modify backbone" 2023-11-03 PDBE #