data_5Y9 # _chem_comp.id 5Y9 _chem_comp.name "~{N},~{N}-dimethylethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H9 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-05 _chem_comp.pdbx_modified_date 2017-01-20 _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 87.120 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5Y9 _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 5HCL _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 5Y9 C01 C1 C 0 1 N N N 11.804 5.633 -1.304 -1.626 0.990 0.050 C01 5Y9 1 5Y9 N02 N1 N 0 1 N N N 12.865 4.640 -1.169 -0.643 -0.095 -0.000 N02 5Y9 2 5Y9 C03 C2 C 0 1 N N N 12.715 3.305 -1.731 -1.091 -1.489 -0.046 C03 5Y9 3 5Y9 C04 C3 C 0 1 N N N 14.079 4.958 -0.486 0.675 0.190 -0.004 C04 5Y9 4 5Y9 C05 C4 C 0 1 N N N 14.244 6.350 0.106 1.687 -0.925 0.052 C05 5Y9 5 5Y9 O06 O1 O 0 1 N N N 14.922 4.123 -0.391 1.046 1.344 -0.052 O06 5Y9 6 5Y9 H1 H1 H 0 1 N N N 12.112 6.569 -0.814 -1.881 1.296 -0.965 H1 5Y9 7 5Y9 H2 H2 H 0 1 N N N 11.613 5.823 -2.371 -2.524 0.643 0.561 H2 5Y9 8 5Y9 H3 H3 H 0 1 N N N 10.886 5.256 -0.829 -1.205 1.838 0.591 H3 5Y9 9 5Y9 H4 H4 H 0 1 N N N 13.619 2.715 -1.522 -1.120 -1.827 -1.082 H4 5Y9 10 5Y9 H5 H5 H 0 1 N N N 11.842 2.812 -1.277 -0.399 -2.112 0.520 H5 5Y9 11 5Y9 H6 H6 H 0 1 N N N 12.570 3.379 -2.819 -2.088 -1.564 0.389 H6 5Y9 12 5Y9 H7 H7 H 0 1 N N N 15.223 6.425 0.601 1.173 -1.885 -0.003 H7 5Y9 13 5Y9 H8 H8 H 0 1 N N N 14.181 7.099 -0.697 2.375 -0.833 -0.788 H8 5Y9 14 5Y9 H9 H9 H 0 1 N N N 13.446 6.533 0.841 2.244 -0.864 0.987 H9 5Y9 15 # 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 5Y9 C03 N02 SING N N 1 5Y9 C01 N02 SING N N 2 5Y9 N02 C04 SING N N 3 5Y9 C04 O06 DOUB N N 4 5Y9 C04 C05 SING N N 5 5Y9 C01 H1 SING N N 6 5Y9 C01 H2 SING N N 7 5Y9 C01 H3 SING N N 8 5Y9 C03 H4 SING N N 9 5Y9 C03 H5 SING N N 10 5Y9 C03 H6 SING N N 11 5Y9 C05 H7 SING N N 12 5Y9 C05 H8 SING N N 13 5Y9 C05 H9 SING N N 14 # 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 5Y9 InChI InChI 1.03 "InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3" 5Y9 InChIKey InChI 1.03 FXHOOIRPVKKKFG-UHFFFAOYSA-N 5Y9 SMILES_CANONICAL CACTVS 3.385 "CN(C)C(C)=O" 5Y9 SMILES CACTVS 3.385 "CN(C)C(C)=O" 5Y9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)N(C)C" 5Y9 SMILES "OpenEye OEToolkits" 2.0.4 "CC(=O)N(C)C" # 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 5Y9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N},~{N}-dimethylethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5Y9 "Create component" 2016-01-05 EBI 5Y9 "Initial release" 2017-01-25 RCSB #