data_OR6
# 
_chem_comp.id                                    OR6 
_chem_comp.name                                  "(2~{S})-2-butyl-3-methylidene-butanedioic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-09 
_chem_comp.pdbx_modified_date                    2024-01-05 
_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                        186.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OR6 
_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        8I52 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
OR6 C1  C1  C 0 1 N N N N N N -1.718 23.333 35.405 -1.545 0.362  0.802  C1  OR6 1  
OR6 O1  O1  O 0 1 N N N N N N -0.478 20.473 34.401 -1.146 -1.927 -0.451 O1  OR6 2  
OR6 C2  C2  C 0 1 N N S N N N -2.121 21.864 35.291 -0.155 -0.219 0.835  C2  OR6 3  
OR6 O2  O2  O 0 1 N N N N N N -0.265 20.865 36.459 1.005  -2.216 -0.037 O2  OR6 4  
OR6 C3  C3  C 0 1 N N N N N N -2.520 24.224 36.093 -2.206 0.570  1.938  C3  OR6 5  
OR6 C4  C4  C 0 1 N N N N N N -0.408 23.692 34.811 -2.168 0.706  -0.484 C4  OR6 6  
OR6 O3  O3  O 0 1 N N N N N N -0.016 22.900 33.811 -3.287 1.179  -0.510 O3  OR6 7  
OR6 C5  C5  C 0 1 N N N N N N -0.826 21.024 35.360 -0.135 -1.517 0.068  C5  OR6 8  
OR6 O4  O4  O 0 1 N N N N N N 0.255  24.716 35.381 -1.498 0.495  -1.635 O4  OR6 9  
OR6 C6  C6  C 0 1 N N N N N N -3.067 21.383 36.383 0.825  0.766  0.195  C6  OR6 10 
OR6 C7  C7  C 0 1 N N N N N N -3.587 19.973 36.040 2.252  0.233  0.339  C7  OR6 11 
OR6 C8  C8  C 0 1 N N N N N N -4.342 19.386 37.214 3.232  1.218  -0.301 C8  OR6 12 
OR6 C9  C9  C 0 1 N N N N N N -4.642 17.951 36.919 4.659  0.684  -0.156 C9  OR6 13 
OR6 H2  H2  H 0 1 N N N N N N -2.594 21.700 34.312 0.138  -0.403 1.868  H2  OR6 14 
OR6 H3  H3  H 0 1 N N N N N N 0.451  20.249 36.363 0.969  -3.042 -0.539 H3  OR6 15 
OR6 H4  H4  H 0 1 N N N N N N -3.436 23.883 36.553 -3.202 0.987  1.915  H4  OR6 16 
OR6 H5  H5  H 0 1 N N N N N N -2.231 25.262 36.171 -1.747 0.322  2.884  H5  OR6 17 
OR6 H7  H7  H 0 1 N N N N N N 1.100  24.821 34.959 -1.949 0.737  -2.455 H7  OR6 18 
OR6 H8  H8  H 0 1 N N N N N N -2.530 21.351 37.343 0.586  0.882  -0.862 H8  OR6 19 
OR6 H9  H9  H 0 1 N N N N N N -3.917 22.077 36.461 0.746  1.732  0.693  H9  OR6 20 
OR6 H10 H10 H 0 1 N N N N N N -4.260 20.037 35.172 2.491  0.117  1.396  H10 OR6 21 
OR6 H11 H11 H 0 1 N N N N N N -2.734 19.322 35.796 2.330  -0.734 -0.159 H11 OR6 22 
OR6 H12 H12 H 0 1 N N N N N N -3.727 19.457 38.123 2.992  1.334  -1.358 H12 OR6 23 
OR6 H13 H13 H 0 1 N N N N N N -5.282 19.938 37.364 3.153  2.184  0.198  H13 OR6 24 
OR6 H14 H14 H 0 1 N N N N N N -5.191 17.510 37.764 4.898  0.569  0.901  H14 OR6 25 
OR6 H15 H15 H 0 1 N N N N N N -5.255 17.884 36.008 4.737  -0.282 -0.655 H15 OR6 26 
OR6 H16 H16 H 0 1 N N N N N N -3.700 17.403 36.768 5.357  1.386  -0.612 H16 OR6 27 
# 
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 
OR6 O3 C4  DOUB N N 1  
OR6 O1 C5  DOUB N N 2  
OR6 C4 O4  SING N N 3  
OR6 C4 C1  SING N N 4  
OR6 C2 C5  SING N N 5  
OR6 C2 C1  SING N N 6  
OR6 C2 C6  SING N N 7  
OR6 C5 O2  SING N N 8  
OR6 C1 C3  DOUB N N 9  
OR6 C7 C6  SING N N 10 
OR6 C7 C8  SING N N 11 
OR6 C9 C8  SING N N 12 
OR6 C2 H2  SING N N 13 
OR6 O2 H3  SING N N 14 
OR6 C3 H4  SING N N 15 
OR6 C3 H5  SING N N 16 
OR6 O4 H7  SING N N 17 
OR6 C6 H8  SING N N 18 
OR6 C6 H9  SING N N 19 
OR6 C7 H10 SING N N 20 
OR6 C7 H11 SING N N 21 
OR6 C8 H12 SING N N 22 
OR6 C8 H13 SING N N 23 
OR6 C9 H14 SING N N 24 
OR6 C9 H15 SING N N 25 
OR6 C9 H16 SING N N 26 
# 
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 
OR6 InChI            InChI                1.06  "InChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" 
OR6 InChIKey         InChI                1.06  ULDVOPUXMRCBDH-ZETCQYMHSA-N                                                                  
OR6 SMILES_CANONICAL CACTVS               3.385 "CCCC[C@H](C(O)=O)C(=C)C(O)=O"                                                               
OR6 SMILES           CACTVS               3.385 "CCCC[CH](C(O)=O)C(=C)C(O)=O"                                                                
OR6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[C@@H](C(=C)C(=O)O)C(=O)O"                                                              
OR6 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCC(C(=C)C(=O)O)C(=O)O"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           OR6 
_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        "(2~{S})-2-butyl-3-methylidene-butanedioic 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 
OR6 "Create component" 2023-02-09 PDBJ 
OR6 "Initial release"  2024-01-10 RCSB 
# 
