data_O45 # _chem_comp.id O45 _chem_comp.name "2-(2-methylprop-2-enoxyamino)-2-oxidanylidene-ethanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-29 _chem_comp.pdbx_modified_date 2020-02-21 _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 159.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O45 _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 6XXY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 O45 C01 C1 C 0 1 N N N -24.336 54.513 -0.389 -3.278 1.303 -0.000 C01 O45 1 O45 C02 C2 C 0 1 N N N -24.733 55.473 -1.198 -3.273 -0.007 -0.000 C02 O45 2 O45 C03 C3 C 0 1 N N N -24.440 55.297 -2.678 -4.574 -0.766 -0.000 C03 O45 3 O45 C04 C4 C 0 1 N N N -25.536 56.660 -0.666 -1.964 -0.754 0.000 C04 O45 4 O45 C07 C5 C 0 1 N N N -28.972 55.671 0.093 1.506 0.345 -0.000 C07 O45 5 O45 C09 C6 C 0 1 N N N -29.874 55.674 1.271 2.858 -0.292 0.000 C09 O45 6 O45 N06 N1 N 0 1 N N N -27.688 56.294 0.269 0.399 -0.424 0.000 N06 O45 7 O45 O05 O1 O 0 1 N N N -26.872 56.276 -0.873 -0.882 0.179 -0.000 O05 O45 8 O45 O08 O2 O 0 1 N N N -29.378 55.102 -0.927 1.405 1.554 -0.000 O08 O45 9 O45 O10 O3 O 0 1 N N N -30.722 54.832 0.953 2.959 -1.500 0.000 O10 O45 10 O45 O11 O4 O 0 1 N N N -29.794 56.415 2.342 3.963 0.475 -0.000 O11 O45 11 O45 H011 H1 H 0 0 N N N -24.577 54.559 0.663 -4.216 1.839 -0.000 H011 O45 12 O45 H012 H2 H 0 0 N N N -23.769 53.680 -0.777 -2.345 1.847 0.004 H012 O45 13 O45 H031 H3 H 0 0 N N N -23.852 54.380 -2.829 -4.888 -0.949 1.028 H031 O45 14 O45 H032 H4 H 0 0 N N N -25.387 55.221 -3.233 -5.337 -0.180 -0.514 H032 O45 15 O45 H033 H5 H 0 0 N N N -23.869 56.163 -3.044 -4.440 -1.718 -0.514 H033 O45 16 O45 H041 H6 H 0 0 N N N -25.335 56.822 0.403 -1.904 -1.381 0.890 H041 O45 17 O45 H042 H7 H 0 0 N N N -25.300 57.577 -1.226 -1.904 -1.381 -0.890 H042 O45 18 O45 H061 H8 H 0 0 N N N -27.400 56.706 1.134 0.480 -1.391 0.000 H061 O45 19 O45 H1 H9 H 0 1 N N N -30.528 56.225 2.915 4.815 0.018 0.000 H1 O45 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 O45 C03 C02 SING N N 1 O45 C02 C04 SING N N 2 O45 C02 C01 DOUB N N 3 O45 O08 C07 DOUB N N 4 O45 O05 C04 SING N N 5 O45 O05 N06 SING N N 6 O45 C07 N06 SING N N 7 O45 C07 C09 SING N N 8 O45 O10 C09 DOUB N N 9 O45 C09 O11 SING N N 10 O45 C01 H011 SING N N 11 O45 C01 H012 SING N N 12 O45 C03 H031 SING N N 13 O45 C03 H032 SING N N 14 O45 C03 H033 SING N N 15 O45 C04 H041 SING N N 16 O45 C04 H042 SING N N 17 O45 N06 H061 SING N N 18 O45 O11 H1 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 O45 InChI InChI 1.03 "InChI=1S/C6H9NO4/c1-4(2)3-11-7-5(8)6(9)10/h1,3H2,2H3,(H,7,8)(H,9,10)" O45 InChIKey InChI 1.03 GDURBQSLKIXQCN-UHFFFAOYSA-N O45 SMILES_CANONICAL CACTVS 3.385 "CC(=C)CONC(=O)C(O)=O" O45 SMILES CACTVS 3.385 "CC(=C)CONC(=O)C(O)=O" O45 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=C)CONC(=O)C(=O)O" O45 SMILES "OpenEye OEToolkits" 2.0.7 "CC(=C)CONC(=O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id O45 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-(2-methylprop-2-enoxyamino)-2-oxidanylidene-ethanoic 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 O45 "Create component" 2020-01-29 PDBE O45 "Initial release" 2020-02-26 RCSB ##