data_BXT # _chem_comp.id BXT _chem_comp.name "(2~{S})-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-30 _chem_comp.pdbx_modified_date 2018-08-24 _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 190.197 _chem_comp.one_letter_code S _chem_comp.three_letter_code BXT _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 6EUE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BXT C2 C1 C 0 1 N N N 5.571 132.311 153.922 4.434 -1.114 -0.596 C2 BXT 1 BXT C4 C2 C 0 1 N N N 4.277 132.755 154.589 3.899 -0.178 0.490 C4 BXT 2 BXT C5 C3 C 0 1 N N N 5.080 134.943 153.916 2.679 1.702 -0.700 C5 BXT 3 BXT N N1 N 0 1 N N N 3.071 136.077 148.434 -2.203 1.764 0.327 N BXT 4 BXT CA C4 C 0 1 N N S 3.783 135.265 149.415 -2.100 0.476 -0.373 CA BXT 5 BXT C C5 C 0 1 N N N 4.286 133.976 148.759 -3.366 -0.313 -0.159 C BXT 6 BXT O O1 O 0 1 N N N 5.034 134.073 147.757 -4.097 -0.046 0.765 O BXT 7 BXT CB C6 C 0 1 N N N 2.873 134.982 150.616 -0.909 -0.310 0.180 CB BXT 8 BXT OG O2 O 0 1 N N N 3.778 134.837 151.652 0.322 0.395 -0.131 OG BXT 9 BXT C1 C7 C 0 1 N N N 3.559 133.751 152.491 1.470 -0.168 0.289 C1 BXT 10 BXT N3 N2 N 0 1 N N N 4.021 133.954 153.835 2.649 0.434 0.034 N3 BXT 11 BXT O2 O3 O 0 1 N N N 3.036 132.737 152.133 1.445 -1.220 0.897 O2 BXT 12 BXT H1 H1 H 0 1 N N N 5.923 131.379 154.388 5.364 -1.570 -0.257 H1 BXT 13 BXT H2 H2 H 0 1 N N N 5.391 132.140 152.850 3.700 -1.894 -0.798 H2 BXT 14 BXT H3 H3 H 0 1 N N N 6.334 133.093 154.046 4.620 -0.545 -1.507 H3 BXT 15 BXT H4 H4 H 0 1 N N N 4.418 132.966 155.659 3.713 -0.748 1.401 H4 BXT 16 BXT H5 H5 H 0 1 N N N 3.475 132.013 154.464 4.633 0.601 0.692 H5 BXT 17 BXT H6 H6 H 0 1 N N N 5.395 135.059 154.964 2.616 2.531 0.005 H6 BXT 18 BXT H7 H7 H 0 1 N N N 5.937 134.613 153.310 3.610 1.774 -1.262 H7 BXT 19 BXT H8 H8 H 0 1 N N N 4.711 135.907 153.536 1.835 1.744 -1.388 H8 BXT 20 BXT H9 H9 H 0 1 N N N 2.745 136.917 148.869 -2.942 2.329 -0.064 H9 BXT 21 BXT H10 H10 H 0 1 N N N 3.688 136.309 147.682 -2.336 1.628 1.317 H10 BXT 22 BXT H12 H12 H 0 1 N N N 4.657 135.826 149.776 -1.957 0.652 -1.439 H12 BXT 23 BXT H14 H14 H 0 1 N N N 2.188 135.822 150.802 -1.009 -0.409 1.260 H14 BXT 24 BXT H15 H15 H 0 1 N N N 2.291 134.061 150.465 -0.886 -1.300 -0.275 H15 BXT 25 BXT OXT OXT O 0 1 N Y N 3.907 132.801 149.264 -3.681 -1.314 -0.997 OXT BXT 26 BXT H11 H11 H 0 1 N N N 4.288 132.098 148.752 -4.503 -1.792 -0.819 H11 BXT 27 # 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 BXT O C DOUB N N 1 BXT N CA SING N N 2 BXT C CA SING N N 3 BXT CA CB SING N N 4 BXT CB OG SING N N 5 BXT OG C1 SING N N 6 BXT O2 C1 DOUB N N 7 BXT C1 N3 SING N N 8 BXT N3 C5 SING N N 9 BXT N3 C4 SING N N 10 BXT C2 C4 SING N N 11 BXT C2 H1 SING N N 12 BXT C2 H2 SING N N 13 BXT C2 H3 SING N N 14 BXT C4 H4 SING N N 15 BXT C4 H5 SING N N 16 BXT C5 H6 SING N N 17 BXT C5 H7 SING N N 18 BXT C5 H8 SING N N 19 BXT N H9 SING N N 20 BXT N H10 SING N N 21 BXT CA H12 SING N N 22 BXT CB H14 SING N N 23 BXT CB H15 SING N N 24 BXT C OXT SING N N 25 BXT OXT H11 SING N N 26 # 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 BXT InChI InChI 1.03 "InChI=1S/C7H14N2O4/c1-3-9(2)7(12)13-4-5(8)6(10)11/h5H,3-4,8H2,1-2H3,(H,10,11)/t5-/m0/s1" BXT InChIKey InChI 1.03 UYBASDIYBHKZCX-YFKPBYRVSA-N BXT SMILES_CANONICAL CACTVS 3.385 "CCN(C)C(=O)OC[C@H](N)C(O)=O" BXT SMILES CACTVS 3.385 "CCN(C)C(=O)OC[CH](N)C(O)=O" BXT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(C)C(=O)OC[C@@H](C(=O)O)N" BXT SMILES "OpenEye OEToolkits" 2.0.6 "CCN(C)C(=O)OCC(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 BXT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoic 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 BXT "Create component" 2017-10-30 EBI BXT "Initial release" 2018-08-29 RCSB #