data_ITN # _chem_comp.id ITN _chem_comp.name "2-methylidenebutanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-12 _chem_comp.pdbx_modified_date 2016-07-22 _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 130.099 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ITN _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 5KTP _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 ITN C1 C1 C 0 1 N N N 17.385 33.356 10.989 -1.704 -0.034 -0.101 C1 ITN 1 ITN C2 C2 C 0 1 N N N 16.694 32.130 10.481 -0.723 0.366 0.971 C2 ITN 2 ITN C3 C3 C 0 1 N N N 15.213 32.219 10.709 0.603 0.704 0.338 C3 ITN 3 ITN C5 C4 C 0 1 N N N 14.461 33.486 10.601 1.571 -0.362 0.047 C5 ITN 4 ITN O3 O1 O 0 1 N N N 13.276 33.508 10.915 1.274 -1.642 0.347 O3 ITN 5 ITN O4 O2 O 0 1 N N N 14.996 34.519 10.201 2.640 -0.089 -0.463 O4 ITN 6 ITN C4 C5 C 0 1 N N N 14.584 31.090 11.015 0.896 1.968 0.043 C4 ITN 7 ITN O1 O3 O 0 1 N N N 18.188 33.895 10.254 -1.360 -0.049 -1.259 O1 ITN 8 ITN O2 O4 O 0 1 N N N 17.147 33.794 12.107 -2.957 -0.380 0.232 O2 ITN 9 ITN H1 H1 H 0 1 N N N 17.088 31.249 11.009 -1.103 1.237 1.505 H1 ITN 10 ITN H2 H2 H 0 1 N N N 16.887 32.028 9.403 -0.591 -0.460 1.670 H2 ITN 11 ITN H3 H3 H 0 1 N N N 12.931 34.385 10.791 1.943 -2.309 0.137 H3 ITN 12 ITN H4 H4 H 0 1 N N N 13.518 31.095 11.186 1.845 2.211 -0.411 H4 ITN 13 ITN H5 H5 H 0 1 N N N 15.139 30.167 11.093 0.184 2.752 0.257 H5 ITN 14 ITN H6 H6 H 0 1 N N N 17.673 34.570 12.262 -3.550 -0.629 -0.490 H6 ITN 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 ITN O4 C5 DOUB N N 1 ITN O1 C1 DOUB N N 2 ITN C2 C3 SING N N 3 ITN C2 C1 SING N N 4 ITN C5 C3 SING N N 5 ITN C5 O3 SING N N 6 ITN C3 C4 DOUB N N 7 ITN C1 O2 SING N N 8 ITN C2 H1 SING N N 9 ITN C2 H2 SING N N 10 ITN O3 H3 SING N N 11 ITN C4 H4 SING N N 12 ITN C4 H5 SING N N 13 ITN O2 H6 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 ITN InChI InChI 1.03 "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)" ITN InChIKey InChI 1.03 LVHBHZANLOWSRM-UHFFFAOYSA-N ITN SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC(=C)C(O)=O" ITN SMILES CACTVS 3.385 "OC(=O)CC(=C)C(O)=O" ITN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C=C(CC(=O)O)C(=O)O" ITN SMILES "OpenEye OEToolkits" 2.0.5 "C=C(CC(=O)O)C(=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 ITN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-methylidenebutanedioic 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 ITN "Create component" 2016-07-12 RCSB ITN "Initial release" 2016-07-27 RCSB #