data_QVW
#

_chem_comp.id                                   QVW
_chem_comp.name                                 3-propyl-2-oxoglutarate
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H12 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(3~{S})-2-oxidanylidene-3-propyl-pentanedioic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-14
_chem_comp.pdbx_modified_date                   2021-08-20
_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                       188.178
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QVW
_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       7A1M
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
QVW  C01  C1   C  0  1  N  N  N  17.323  25.193  28.663  -0.520   2.252   0.217  C01  QVW   1  
QVW  C02  C2   C  0  1  N  N  N  21.279  25.857  28.682  -0.748  -0.621  -0.506  C02  QVW   2  
QVW  C03  C3   C  0  1  N  N  S  19.979  24.969  28.873   0.492  -0.008   0.091  C03  QVW   3  
QVW  C04  C4   C  0  1  N  N  N  18.661  25.879  28.708   0.613   1.447  -0.366  C04  QVW   4  
QVW  C05  C5   C  0  1  N  N  N  20.062  23.968  30.041   1.722  -0.792  -0.372  C05  QVW   5  
QVW  C06  C6   C  0  1  N  N  N  20.993  24.333  31.214   2.965  -0.260   0.344  C06  QVW   6  
QVW  C07  C7   C  0  1  N  N  N  20.436  23.815  32.538   4.173  -1.127  -0.019  C07  QVW   7  
QVW  C08  C8   C  0  1  N  N  N  22.288  25.232  28.018  -1.471  -1.701   0.223  C08  QVW   8  
QVW  O01  O1   O  0  1  N  N  N  22.217  23.950  27.398  -1.061  -2.087   1.298  O01  QVW   9  
QVW  O02  O2   O  0  1  N  N  N  17.140  24.386  27.783  -1.382   1.704   0.861  O02  QVW  10  
QVW  O03  O3   O  0  1  N  N  N  16.342  25.520  29.511  -0.568   3.580   0.025  O03  QVW  11  
QVW  O04  O4   O  0  1  N  N  N  21.252  26.983  29.145  -1.157  -0.237  -1.576  O04  QVW  12  
QVW  O05  O5   O  0  1  N  N  N  23.376  25.822  27.942  -2.579  -2.249  -0.310  O05  QVW  13  
QVW  H01  H1   H  0  1  N  N  N  19.965  24.333  27.976   0.427  -0.043   1.179  H01  QVW  14  
QVW  H03  H2   H  0  1  N  N  N  18.770  26.443  27.770   0.568   1.491  -1.454  H03  QVW  15  
QVW  H02  H3   H  0  1  N  N  N  18.640  26.579  29.556   1.564   1.857  -0.025  H02  QVW  16  
QVW  H04  H4   H  0  1  N  N  N  19.047  23.849  30.448   1.590  -1.848  -0.135  H04  QVW  17  
QVW  H05  H5   H  0  1  N  N  N  20.407  23.008  29.630   1.844  -0.673  -1.449  H05  QVW  18  
QVW  H07  H6   H  0  1  N  N  N  21.983  23.885  31.040   3.150   0.768   0.035  H07  QVW  19  
QVW  H06  H7   H  0  1  N  N  N  21.090  25.427  31.269   2.805  -0.292   1.422  H06  QVW  20  
QVW  H10  H8   H  0  1  N  N  N  21.119  24.089  33.356   5.058  -0.748   0.491  H10  QVW  21  
QVW  H08  H9   H  0  1  N  N  N  19.448  24.263  32.720   3.987  -2.156   0.291  H08  QVW  22  
QVW  H09  H10  H  0  1  N  N  N  20.340  22.720  32.492   4.332  -1.095  -1.096  H09  QVW  23  
QVW  H1   H11  H  0  1  N  N  N  15.557  25.031  29.292  -1.313   4.054   0.418  H1   QVW  24  
QVW  H2   H12  H  0  1  N  N  N  23.995  25.285  27.461  -3.014  -2.946   0.200  H2   QVW  25  
#   #
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
QVW  O01  C08  DOUB  N  N   1  
QVW  O02  C01  DOUB  N  N   2  
QVW  O05  C08  SING  N  N   3  
QVW  C08  C02  SING  N  N   4  
QVW  C01  C04  SING  N  N   5  
QVW  C01  O03  SING  N  N   6  
QVW  C02  C03  SING  N  N   7  
QVW  C02  O04  DOUB  N  N   8  
QVW  C04  C03  SING  N  N   9  
QVW  C03  C05  SING  N  N  10  
QVW  C05  C06  SING  N  N  11  
QVW  C06  C07  SING  N  N  12  
QVW  C03  H01  SING  N  N  13  
QVW  C04  H03  SING  N  N  14  
QVW  C04  H02  SING  N  N  15  
QVW  C05  H04  SING  N  N  16  
QVW  C05  H05  SING  N  N  17  
QVW  C06  H07  SING  N  N  18  
QVW  C06  H06  SING  N  N  19  
QVW  C07  H10  SING  N  N  20  
QVW  C07  H08  SING  N  N  21  
QVW  C07  H09  SING  N  N  22  
QVW  O03  H1   SING  N  N  23  
QVW  O05  H2   SING  N  N  24  
#   #
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
QVW  InChI             InChI                 1.03   "InChI=1S/C8H12O5/c1-2-3-5(4-6(9)10)7(11)8(12)13/h5H,2-4H2,1H3,(H,9,10)(H,12,13)/t5-/m0/s1"  
QVW  InChIKey          InChI                 1.03   RICKOBMVUQRAMO-YFKPBYRVSA-N  
QVW  SMILES_CANONICAL  CACTVS                3.385  "CCC[C@@H](CC(O)=O)C(=O)C(O)=O"  
QVW  SMILES            CACTVS                3.385  "CCC[CH](CC(O)=O)C(=O)C(O)=O"  
QVW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC[C@@H](CC(=O)O)C(=O)C(=O)O"  
QVW  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCC(CC(=O)O)C(=O)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          QVW
_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       "(3~{S})-2-oxidanylidene-3-propyl-pentanedioic acid"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     QVW
_pdbx_chem_comp_synonyms.name        "(3~{S})-2-oxidanylidene-3-propyl-pentanedioic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QVW  "Create component"  2020-08-14  PDBE  
QVW  "Modify synonyms"   2021-03-01  PDBE  
QVW  "Initial release"   2021-08-25  RCSB  
##
