data_1HC # _chem_comp.id 1HC _chem_comp.name prop-2-enamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H5 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-04 _chem_comp.pdbx_modified_date 2014-02-07 _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 71.078 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1HC _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 4IZU _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.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 1HC C3 C3 C 0 1 N N N -25.906 -38.734 3.592 -1.976 -0.014 -0.000 C3 1HC 1 1HC C2 C2 C 0 1 N N N -26.700 -38.448 2.544 -0.829 -0.688 -0.000 C2 1HC 2 1HC C1 C1 C 0 1 N N N -28.182 -38.331 2.723 0.451 0.038 -0.000 C1 1HC 3 1HC O O O 0 1 N N N -28.837 -37.288 2.247 0.460 1.254 -0.000 O 1HC 4 1HC N N N 0 1 N N N -28.661 -39.403 3.440 1.612 -0.645 0.000 N 1HC 5 1HC H1 H1 H 0 1 N N N -26.337 -38.881 4.571 -2.915 -0.547 -0.000 H1 1HC 6 1HC H2 H2 H 0 1 N N N -24.838 -38.816 3.454 -1.967 1.066 0.004 H2 1HC 7 1HC H3 H3 H 0 1 N N N -26.265 -38.302 1.566 -0.837 -1.768 0.000 H3 1HC 8 1HC H4 H4 H 0 1 N N N -29.634 -39.460 3.665 1.605 -1.615 0.000 H4 1HC 9 1HC H5 H5 H 0 1 N N N -28.036 -40.126 3.736 2.456 -0.167 0.000 H5 1HC 10 # 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 1HC O C1 DOUB N N 1 1HC C2 C1 SING N N 2 1HC C2 C3 DOUB N N 3 1HC C1 N SING N N 4 1HC C3 H1 SING N N 5 1HC C3 H2 SING N N 6 1HC C2 H3 SING N N 7 1HC N H4 SING N N 8 1HC N H5 SING N N 9 # 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 1HC SMILES ACDLabs 12.01 "O=C(\C=C)N" 1HC InChI InChI 1.03 "InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)" 1HC InChIKey InChI 1.03 HRPVXLWXLXDGHG-UHFFFAOYSA-N 1HC SMILES_CANONICAL CACTVS 3.370 "NC(=O)C=C" 1HC SMILES CACTVS 3.370 "NC(=O)C=C" 1HC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C=CC(=O)N" 1HC SMILES "OpenEye OEToolkits" 1.7.6 "C=CC(=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 1HC "SYSTEMATIC NAME" ACDLabs 12.01 prop-2-enamide 1HC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 prop-2-enamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1HC "Create component" 2013-02-04 RCSB 1HC "Initial release" 2014-02-12 RCSB #