data_0XL # _chem_comp.id 0XL _chem_comp.name "2-amino-2-ethylbutanoic acid" _chem_comp.type "PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-29 _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 131.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0XL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4GM3 _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 0XL CA CAD C 0 1 N N N Y N N 8.363 16.546 -51.025 -0.178 0.310 -0.193 CAD 0XL 1 0XL C CAE C 0 1 N N N Y N Y 8.503 15.236 -50.022 1.235 0.096 0.286 CAE 0XL 2 0XL CAZ CAZ C 0 1 N N N N N N 8.216 16.019 -52.505 -1.131 0.282 1.004 CAZ 0XL 3 0XL N NAC N 0 1 N N N Y Y N 7.166 17.357 -50.514 -0.275 1.611 -0.866 NAC 0XL 4 0XL O OAG O 0 1 N N N Y N Y 7.790 14.268 -50.235 1.440 -0.492 1.321 OAG 0XL 5 0XL CBA CBA C 0 1 N N N N N N 9.656 17.328 -50.788 -0.558 -0.802 -1.173 CBA 0XL 6 0XL CBD CBD C 0 1 N N N N N N 10.379 17.794 -52.015 -0.457 -2.158 -0.471 CBD 0XL 7 0XL CBE CBE C 0 1 N N N N N N 8.876 14.702 -52.941 -2.566 0.499 0.519 CBE 0XL 8 0XL H8 H8 H 0 1 N N N N N N 8.622 16.805 -53.159 -1.059 -0.684 1.504 H8 0XL 9 0XL H9 H9 H 0 1 N N N N N N 7.138 15.906 -52.692 -0.860 1.074 1.702 H9 0XL 10 0XL H H10 H 0 1 N N N Y Y N 7.339 17.651 -49.574 -1.197 1.750 -1.253 H10 0XL 11 0XL H14 H14 H 0 1 N N N N N N 10.341 16.681 -50.220 -1.580 -0.647 -1.519 H14 0XL 12 0XL H15 H15 H 0 1 N N N N N N 9.407 18.215 -50.187 0.121 -0.783 -2.025 H15 0XL 13 0XL H20 H20 H 0 1 N N N N N N 11.287 18.341 -51.721 0.565 -2.312 -0.125 H20 0XL 14 0XL H21 H21 H 0 1 N N N N N N 10.657 16.925 -52.629 -1.136 -2.177 0.381 H21 0XL 15 0XL H22 H22 H 0 1 N N N N N N 9.723 18.459 -52.596 -0.728 -2.950 -1.169 H22 0XL 16 0XL H23 H23 H 0 1 N N N N N N 8.655 14.514 -54.002 -2.638 1.465 0.019 H23 0XL 17 0XL H24 H24 H 0 1 N N N N N N 9.965 14.773 -52.800 -2.836 -0.293 -0.180 H24 0XL 18 0XL H25 H25 H 0 1 N N N N N N 8.481 13.875 -52.333 -3.244 0.479 1.371 H25 0XL 19 0XL H2 H2 H 0 1 N Y N Y Y N 7.035 18.160 -51.096 -0.029 2.362 -0.239 H2 0XL 20 0XL OXT OXT O 0 1 N Y N Y N Y ? ? ? 2.266 0.558 -0.439 OXT 0XL 21 0XL HXT HXT H 0 1 N Y N Y N Y ? ? ? 3.154 0.397 -0.092 HXT 0XL 22 # 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 0XL CBE CAZ SING N N 1 0XL CAZ CA SING N N 2 0XL CBD CBA SING N N 3 0XL CA CBA SING N N 4 0XL CA N SING N N 5 0XL CA C SING N N 6 0XL O C DOUB N N 7 0XL CAZ H8 SING N N 8 0XL CAZ H9 SING N N 9 0XL N H SING N N 10 0XL CBA H14 SING N N 11 0XL CBA H15 SING N N 12 0XL CBD H20 SING N N 13 0XL CBD H21 SING N N 14 0XL CBD H22 SING N N 15 0XL CBE H23 SING N N 16 0XL CBE H24 SING N N 17 0XL CBE H25 SING N N 18 0XL N H2 SING N N 19 0XL C OXT SING N N 20 0XL OXT HXT SING N N 21 # 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 0XL SMILES ACDLabs 12.01 "O=C(O)C(N)(CC)CC" 0XL InChI InChI 1.03 "InChI=1S/C6H13NO2/c1-3-6(7,4-2)5(8)9/h3-4,7H2,1-2H3,(H,8,9)" 0XL InChIKey InChI 1.03 KWOMLHIFHFWBSB-UHFFFAOYSA-N 0XL SMILES_CANONICAL CACTVS 3.370 "CCC(N)(CC)C(O)=O" 0XL SMILES CACTVS 3.370 "CCC(N)(CC)C(O)=O" 0XL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(CC)(C(=O)O)N" 0XL SMILES "OpenEye OEToolkits" 1.7.6 "CCC(CC)(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 0XL "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-2-ethylbutanoic acid" 0XL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-2-ethyl-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 0XL "Create component" 2012-08-29 RCSB 0XL "Initial release" 2013-07-31 RCSB 0XL "Modify backbone" 2023-11-03 PDBE #