data_UR9
# 
_chem_comp.id                                    UR9 
_chem_comp.name                                  "Monomethyl fumarate" 
_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                         "(E)-4-methoxy-4-oxidanylidene-but-2-enoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-18 
_chem_comp.pdbx_modified_date                    2024-11-12 
_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                     UR9 
_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        8JHN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
UR9 O3 O1 O 0 1 N N N N N N 148.450 164.891 123.764 2.574  -1.269 0.001  O3 UR9 1  
UR9 C4 C1 C 0 1 N N N N N N 148.289 166.107 123.480 2.372  -0.072 0.002  C4 UR9 2  
UR9 O2 O2 O 0 1 N N N N N N 148.795 166.989 124.221 3.411  0.786  -0.003 O2 UR9 3  
UR9 C3 C2 C 0 1 N N N N N N 147.488 166.513 122.234 0.989  0.444  0.002  C3 UR9 4  
UR9 C2 C3 C 0 1 N N N N N N 146.479 166.389 121.382 -0.046 -0.412 0.000  C2 UR9 5  
UR9 C1 C4 C 0 1 N N N N N N 146.571 167.446 120.270 -1.429 0.104  0.000  C1 UR9 6  
UR9 O1 O3 O 0 1 N N N N N N 146.630 168.594 120.561 -1.630 1.301  0.001  O1 UR9 7  
UR9 O  O4 O 0 1 N N N N N N 146.585 167.053 118.918 -2.468 -0.754 -0.001 O  UR9 8  
UR9 C  C5 C 0 1 N N N N N N 145.343 166.562 118.467 -3.800 -0.177 -0.001 C  UR9 9  
UR9 H1 H1 H 0 1 N N N N N N 149.258 166.573 124.939 4.298  0.402  -0.006 H1 UR9 10 
UR9 H2 H2 H 0 1 N N N N N N 148.047 167.349 121.839 0.810  1.509  0.002  H2 UR9 11 
UR9 H4 H4 H 0 1 N N N N N N 145.699 165.646 121.459 0.133  -1.477 -0.001 H4 UR9 12 
UR9 H6 H6 H 0 1 N N N N N N 145.424 166.275 117.408 -3.929 0.438  0.889  H6 UR9 13 
UR9 H7 H7 H 0 1 N N N N N N 145.057 165.684 119.064 -3.928 0.440  -0.891 H7 UR9 14 
UR9 H8 H8 H 0 1 N N N N N N 144.578 167.345 118.577 -4.542 -0.975 -0.002 H8 UR9 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 
UR9 C  O  SING N N 1  
UR9 O  C1 SING N N 2  
UR9 C1 O1 DOUB N N 3  
UR9 C1 C2 SING N N 4  
UR9 C2 C3 DOUB N E 5  
UR9 C3 C4 SING N N 6  
UR9 C4 O3 DOUB N N 7  
UR9 C4 O2 SING N N 8  
UR9 O2 H1 SING N N 9  
UR9 C3 H2 SING N N 10 
UR9 C2 H4 SING N N 11 
UR9 C  H6 SING N N 12 
UR9 C  H7 SING N N 13 
UR9 C  H8 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 
UR9 InChI            InChI                1.06  "InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+" 
UR9 InChIKey         InChI                1.06  NKHAVTQWNUWKEO-NSCUHMNNSA-N                                  
UR9 SMILES_CANONICAL CACTVS               3.385 "COC(=O)\C=C\C(O)=O"                                         
UR9 SMILES           CACTVS               3.385 "COC(=O)C=CC(O)=O"                                           
UR9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)/C=C/C(=O)O"                                         
UR9 SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)C=CC(=O)O"                                           
# 
_pdbx_chem_comp_identifier.comp_id           UR9 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(~{E})-4-methoxy-4-oxidanylidene-but-2-enoic 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 
UR9 "Create component" 2023-06-18 PDBJ 
UR9 "Initial release"  2024-03-06 RCSB 
UR9 "Modify name"      2024-11-12 PDBJ 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      UR9 
_pdbx_chem_comp_synonyms.name         "(E)-4-methoxy-4-oxidanylidene-but-2-enoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
