data_R0M # _chem_comp.id R0M _chem_comp.name "(2E,4E)-hepta-2,4-dienoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-21 _chem_comp.pdbx_modified_date 2020-03-13 _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 126.153 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R0M _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 6VGN _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 R0M C5 C1 C 0 1 N N N 74.772 78.495 135.158 0.234 0.180 -0.144 C5 R0M 1 R0M C6 C2 C 0 1 N N N 74.765 77.617 134.165 1.344 -0.576 0.019 C6 R0M 2 R0M C2 C3 C 0 1 N N N 77.261 80.447 137.239 -3.536 -0.362 -0.383 C2 R0M 3 R0M C4 C4 C 0 1 N N N 76.030 78.955 135.731 -1.083 -0.454 -0.185 C4 R0M 4 R0M C1 C5 C 0 1 N N N 77.458 81.897 136.853 -4.439 0.269 0.678 C1 R0M 5 R0M C3 C6 C 0 1 N N N 75.993 79.947 136.609 -2.178 0.292 -0.340 C3 R0M 6 R0M C7 C7 C 0 1 N N N 73.478 77.162 133.615 2.621 0.039 0.059 C7 R0M 7 R0M O1 O1 O 0 1 N N N 72.447 77.537 134.137 2.719 1.247 -0.052 O1 R0M 8 R0M O2 O2 O 0 1 N Y N 73.470 76.343 132.572 3.729 -0.715 0.222 O2 R0M 9 R0M H1 H1 H 0 1 N N N 73.837 78.873 135.546 0.320 1.253 -0.238 H1 R0M 10 R0M H2 H2 H 0 1 N N N 75.694 77.240 133.764 1.258 -1.648 0.118 H2 R0M 11 R0M H3 H3 H 0 1 N N N 77.189 80.362 138.333 -3.431 -1.429 -0.184 H3 R0M 12 R0M H4 H4 H 0 1 N N N 78.112 79.850 136.880 -3.977 -0.218 -1.369 H4 R0M 13 R0M H5 H5 H 0 1 N N N 76.968 78.500 135.448 -1.169 -1.527 -0.091 H5 R0M 14 R0M H6 H6 H 0 1 N N N 78.385 82.276 137.309 -3.998 0.124 1.664 H6 R0M 15 R0M H7 H7 H 0 1 N N N 77.528 81.979 135.758 -4.543 1.335 0.479 H7 R0M 16 R0M H8 H8 H 0 1 N N N 76.604 82.491 137.211 -5.421 -0.204 0.647 H8 R0M 17 R0M H9 H9 H 0 1 N N N 75.047 80.397 136.872 -2.092 1.364 -0.435 H9 R0M 18 R0M H10 H10 H 0 1 N N N 72.573 76.132 132.342 4.551 -0.207 0.237 H10 R0M 19 # # 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 R0M C7 O1 DOUB N N 1 R0M C7 C6 SING N N 2 R0M C6 C5 DOUB N E 3 R0M C5 C4 SING N N 4 R0M C4 C3 DOUB N E 5 R0M C3 C2 SING N N 6 R0M C1 C2 SING N N 7 R0M C7 O2 SING N N 8 R0M C5 H1 SING N N 9 R0M C6 H2 SING N N 10 R0M C2 H3 SING N N 11 R0M C2 H4 SING N N 12 R0M C4 H5 SING N N 13 R0M C1 H6 SING N N 14 R0M C1 H7 SING N N 15 R0M C1 H8 SING N N 16 R0M C3 H9 SING N N 17 R0M O2 H10 SING N N 18 # # 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 R0M SMILES ACDLabs 12.01 "[C@H](\C=C\CC)=[C@H]C(=O)O" R0M InChI InChI 1.03 "InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h3-6H,2H2,1H3,(H,8,9)/b4-3+,6-5+" R0M InChIKey InChI 1.03 GYTGOLDQGRPDNF-VNKDHWASSA-N R0M SMILES_CANONICAL CACTVS 3.385 "CC/C=C/C=C/C(O)=O" R0M SMILES CACTVS 3.385 "CCC=CC=CC(O)=O" R0M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC/C=C/C=C/C(=O)O" R0M SMILES "OpenEye OEToolkits" 2.0.7 "CCC=CC=CC(=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 R0M "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,4E)-hepta-2,4-dienoic acid" R0M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{E},4~{E})-hepta-2,4-dienoic 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 R0M "Create component" 2020-01-21 RCSB R0M "Initial release" 2020-03-18 RCSB ##