data_7BC # _chem_comp.id 7BC _chem_comp.name "3-(acryloyloxy)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-28 _chem_comp.pdbx_modified_date 2017-06-09 _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 144.125 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7BC _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 5TFZ _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 7BC O3 O1 O 0 1 N N N -2.839 -31.893 9.839 -2.009 -1.239 -0.003 O3 7BC 1 7BC C3 C1 C 0 1 N N N -3.928 -31.480 10.154 -2.013 -0.024 -0.004 C3 7BC 2 7BC C4 C2 C 0 1 N N N -4.999 -31.081 9.217 -3.288 0.706 0.001 C4 7BC 3 7BC C5 C3 C 0 1 N N N -4.842 -31.150 7.808 -4.438 0.037 0.006 C5 7BC 4 7BC O2 O2 O 0 1 N N N -4.306 -31.329 11.434 -0.848 0.654 -0.003 O2 7BC 5 7BC C2 C4 C 0 1 N N N -4.170 -29.997 11.996 0.373 -0.132 -0.001 C2 7BC 6 7BC C1 C5 C 0 1 N N N -5.266 -29.730 12.999 1.583 0.804 -0.001 C1 7BC 7 7BC C C6 C 0 1 N N N -4.967 -30.268 14.369 2.850 -0.013 0.001 C 7BC 8 7BC O1 O3 O 0 1 N N N -5.897 -30.789 15.022 4.043 0.601 0.002 O1 7BC 9 7BC O O4 O 0 1 N N N -3.795 -30.166 14.790 2.791 -1.220 0.002 O 7BC 10 7BC H1 H1 H 0 1 N N N -5.936 -30.724 9.619 -3.292 1.786 -0.000 H1 7BC 11 7BC H3 H3 H 0 1 N N N -5.651 -30.848 7.159 -5.375 0.574 0.009 H3 7BC 12 7BC H4 H4 H 0 1 N N N -3.914 -31.504 7.385 -4.434 -1.043 0.007 H4 7BC 13 7BC H6 H6 H 0 1 N N N -3.194 -29.913 12.496 0.399 -0.761 0.889 H6 7BC 14 7BC H7 H7 H 0 1 N N N -4.232 -29.255 11.186 0.401 -0.762 -0.891 H7 7BC 15 7BC H8 H8 H 0 1 N N N -5.411 -28.642 13.076 1.557 1.432 -0.891 H8 7BC 16 7BC H9 H9 H 0 1 N N N -6.193 -30.198 12.635 1.555 1.433 0.889 H9 7BC 17 7BC H10 H10 H 0 1 N N N -5.568 -31.083 15.863 4.828 0.035 0.003 H10 7BC 18 # 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 7BC C5 C4 DOUB N N 1 7BC C4 C3 SING N N 2 7BC O3 C3 DOUB N N 3 7BC C3 O2 SING N N 4 7BC O2 C2 SING N N 5 7BC C2 C1 SING N N 6 7BC C1 C SING N N 7 7BC C O DOUB N N 8 7BC C O1 SING N N 9 7BC C4 H1 SING N N 10 7BC C5 H3 SING N N 11 7BC C5 H4 SING N N 12 7BC C2 H6 SING N N 13 7BC C2 H7 SING N N 14 7BC C1 H8 SING N N 15 7BC C1 H9 SING N N 16 7BC O1 H10 SING N N 17 # 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 7BC SMILES ACDLabs 12.01 "O=C(OCCC(=O)O)[C@H]=C" 7BC InChI InChI 1.03 "InChI=1S/C6H8O4/c1-2-6(9)10-4-3-5(7)8/h2H,1,3-4H2,(H,7,8)" 7BC InChIKey InChI 1.03 CYUZOYPRAQASLN-UHFFFAOYSA-N 7BC SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCOC(=O)C=C" 7BC SMILES CACTVS 3.385 "OC(=O)CCOC(=O)C=C" 7BC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C=CC(=O)OCCC(=O)O" 7BC SMILES "OpenEye OEToolkits" 2.0.6 "C=CC(=O)OCCC(=O)O" # 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 7BC "SYSTEMATIC NAME" ACDLabs 12.01 "3-(acryloyloxy)propanoic acid" 7BC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-prop-2-enoyloxypropanoic 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 7BC "Create component" 2016-09-28 RCSB 7BC "Initial release" 2017-06-14 RCSB #