data_9HB # _chem_comp.id 9HB _chem_comp.name "Dimethyl fumarate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-19 _chem_comp.pdbx_modified_date 2018-05-25 _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 146.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9HB _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 5O1S _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 9HB C10 C1 C 0 1 N N N -4.134 19.423 -21.661 4.283 0.069 -0.000 C10 9HB 1 9HB C01 C2 C 0 1 N N N -6.780 14.594 -17.507 -4.283 -0.069 0.000 C01 9HB 2 9HB O02 O1 O 0 1 N N N -7.457 15.418 -18.380 -2.989 -0.729 0.000 O02 9HB 3 9HB C03 C3 C 0 1 N N N -7.262 16.777 -18.421 -1.903 0.059 -0.000 C03 9HB 4 9HB O04 O2 O 0 1 N N N -6.434 17.325 -17.699 -2.029 1.261 -0.000 O04 9HB 5 9HB C05 C4 C 0 1 N N N -7.990 17.563 -19.467 -0.527 -0.555 0.000 C05 9HB 6 9HB C06 C5 C 0 1 N N N -7.368 18.856 -19.860 0.527 0.555 -0.000 C06 9HB 7 9HB C07 C6 C 0 1 N N N -6.072 18.670 -20.554 1.903 -0.059 0.000 C07 9HB 8 9HB O08 O3 O 0 1 N N N -5.852 17.605 -21.087 2.029 -1.261 0.000 O08 9HB 9 9HB O09 O4 O 0 1 N N N -5.238 19.713 -20.858 2.989 0.729 -0.000 O09 9HB 10 9HB H1 H1 H 0 1 N N N -3.551 20.340 -21.829 5.074 0.820 -0.000 H1 9HB 11 9HB H2 H2 H 0 1 N N N -3.503 18.674 -21.160 4.373 -0.553 0.890 H2 9HB 12 9HB H3 H3 H 0 1 N N N -4.478 19.026 -22.627 4.373 -0.553 -0.890 H3 9HB 13 9HB H4 H4 H 0 1 N N N -7.102 13.553 -17.660 -5.074 -0.820 0.000 H4 9HB 14 9HB H5 H5 H 0 1 N N N -5.699 14.674 -17.692 -4.373 0.553 0.890 H5 9HB 15 9HB H6 H6 H 0 1 N N N -6.999 14.897 -16.472 -4.373 0.553 -0.890 H6 9HB 16 9HB H7 H7 H 0 1 N N N -8.999 17.777 -19.086 -0.404 -1.172 0.890 H7 9HB 17 9HB H8 H8 H 0 1 N N N -8.064 16.937 -20.368 -0.404 -1.172 -0.890 H8 9HB 18 9HB H9 H9 H 0 1 N N N -7.201 19.458 -18.954 0.404 1.172 -0.890 H9 9HB 19 9HB H10 H10 H 0 1 N N N -8.056 19.389 -20.533 0.404 1.172 0.890 H10 9HB 20 # 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 9HB C10 O09 SING N N 1 9HB O08 C07 DOUB N N 2 9HB O09 C07 SING N N 3 9HB C07 C06 SING N N 4 9HB C06 C05 SING N N 5 9HB C05 C03 SING N N 6 9HB C03 O02 SING N N 7 9HB C03 O04 DOUB N N 8 9HB O02 C01 SING N N 9 9HB C10 H1 SING N N 10 9HB C10 H2 SING N N 11 9HB C10 H3 SING N N 12 9HB C01 H4 SING N N 13 9HB C01 H5 SING N N 14 9HB C01 H6 SING N N 15 9HB C05 H7 SING N N 16 9HB C05 H8 SING N N 17 9HB C06 H9 SING N N 18 9HB C06 H10 SING N N 19 # 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 9HB InChI InChI 1.03 "InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3" 9HB InChIKey InChI 1.03 MUXOBHXGJLMRAB-UHFFFAOYSA-N 9HB SMILES_CANONICAL CACTVS 3.385 "COC(=O)CCC(=O)OC" 9HB SMILES CACTVS 3.385 "COC(=O)CCC(=O)OC" 9HB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)CCC(=O)OC" 9HB SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)CCC(=O)OC" # 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 9HB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "dimethyl butanedioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9HB "Create component" 2017-05-19 EBI 9HB "Initial release" 2018-05-30 RCSB #