data_QAV
#

_chem_comp.id                                   QAV
_chem_comp.name                                 "4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid)"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H28 O8 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-10
_chem_comp.pdbx_modified_date                   2020-08-14
_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                       568.658
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QAV
_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       6UKU
_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
QAV  O5   O1   O  0  1  N  N  N  44.874   5.686  -21.164  -11.667  -3.363  -0.976  O5   QAV   1  
QAV  C23  C1   C  0  1  N  N  N  44.718   6.930  -21.181  -10.600  -2.848  -0.345  C23  QAV   2  
QAV  O4   O2   O  0  1  N  N  N  45.459   7.727  -21.798  -10.434  -3.060   0.834  O4   QAV   3  
QAV  C22  C2   C  0  1  N  N  N  43.581   7.493  -20.358   -9.609  -2.005  -1.105  C22  QAV   4  
QAV  C21  C3   C  0  1  N  N  N  43.423   6.783  -19.021   -8.497  -1.546  -0.159  C21  QAV   5  
QAV  C20  C4   C  0  1  N  N  N  44.665   6.845  -18.173   -7.506  -0.704  -0.920  C20  QAV   6  
QAV  O3   O3   O  0  1  N  N  N  45.196   7.912  -17.877   -7.672  -0.491  -2.103  O3   QAV   7  
QAV  C19  C5   C  0  1  Y  N  N  45.163   5.575  -17.648   -6.381  -0.160  -0.254  C19  QAV   8  
QAV  C18  C6   C  0  1  Y  N  N  44.772   4.309  -17.948   -5.445   0.605  -0.836  C18  QAV   9  
QAV  S1   S1   S  0  1  Y  N  N  46.488   5.594  -16.495   -6.021  -0.388   1.449  S1   QAV  10  
QAV  C24  C7   C  0  1  Y  N  N  46.516   3.849  -16.492   -4.560   0.585   1.322  C24  QAV  11  
QAV  C17  C8   C  0  1  Y  N  N  45.550   3.276  -17.335   -4.412   1.041   0.004  C17  QAV  12  
QAV  C16  C9   C  0  1  Y  N  N  45.564   1.889  -17.505   -3.292   1.851  -0.312  C16  QAV  13  
QAV  C25  C10  C  0  1  Y  N  N  47.425   3.060  -15.802   -3.614   0.932   2.290  C25  QAV  14  
QAV  C26  C11  C  0  1  Y  N  N  47.409   1.688  -15.977   -2.533   1.719   1.952  C26  QAV  15  
QAV  O6   O4   O  0  1  N  N  N  48.235   0.830  -15.309   -1.616   2.054   2.896  O6   QAV  16  
QAV  C27  C12  C  0  1  N  N  N  49.223   1.403  -14.460   -1.834   1.557   4.218  C27  QAV  17  
QAV  C15  C13  C  0  1  Y  N  N  46.499   1.085  -16.854   -2.382   2.175   0.642  C15  QAV  18  
QAV  C14  C14  C  0  1  N  N  N  46.541  -0.401  -17.145   -1.200   3.037   0.282  C14  QAV  19  
QAV  C13  C15  C  0  1  N  N  N  47.904  -0.896  -17.633    0.000   2.146  -0.045  C13  QAV  20  
QAV  C12  C16  C  0  1  N  N  N  48.271  -0.554  -19.072    1.201   3.022  -0.409  C12  QAV  21  
QAV  C10  C17  C  0  1  Y  N  N  48.388   0.932  -19.326    2.383   2.145  -0.732  C10  QAV  22  
QAV  C11  C18  C  0  1  Y  N  N  49.341   1.676  -18.631    3.293   1.860   0.235  C11  QAV  23  
QAV  C    C19  C  0  1  Y  N  N  49.449   3.059  -18.793    4.411   1.037  -0.048  C    QAV  24  
QAV  C9   C20  C  0  1  Y  N  N  47.543   1.592  -20.226    2.529   1.627  -2.020  C9   QAV  25  
QAV  O7   O5   O  0  1  N  N  N  46.669   0.793  -20.907    1.607   1.916  -2.975  O7   QAV  26  
QAV  C28  C21  C  0  1  N  N  N  45.721   1.431  -21.758    1.819   1.354  -4.271  C28  QAV  27  
QAV  C8   C22  C  0  1  Y  N  N  47.623   2.961  -20.399    3.608   0.823  -2.324  C8   QAV  28  
QAV  C7   C23  C  0  1  Y  N  N  48.558   3.690  -19.676    4.558   0.523  -1.344  C7   QAV  29  
QAV  S    S2   S  0  1  Y  N  N  48.700   5.424  -19.679    6.017  -0.456  -1.429  S    QAV  30  
QAV  C2   C24  C  0  1  Y  N  N  49.961   5.338  -18.468    6.385  -0.145   0.258  C2   QAV  31  
QAV  C1   C25  C  0  1  Y  N  N  50.269   4.047  -18.141    5.444   0.637   0.811  C1   QAV  32  
QAV  C3   C26  C  0  1  N  N  N  50.485   6.592  -17.924    7.514  -0.656   0.945  C3   QAV  33  
QAV  O    O6   O  0  1  N  N  N  50.009   7.679  -18.256    7.685  -0.386   2.116  O    QAV  34  
QAV  C4   C27  C  0  1  N  N  N  51.658   6.502  -16.986    8.501  -1.536   0.222  C4   QAV  35  
QAV  C5   C28  C  0  1  N  N  N  51.460   7.328  -15.722    9.616  -1.948   1.184  C5   QAV  36  
QAV  C6   C29  C  0  1  N  N  N  50.217   6.919  -14.959   10.604  -2.828   0.461  C6   QAV  37  
QAV  O1   O7   O  0  1  N  N  N  49.543   7.804  -14.376   11.673  -3.312   1.112  O1   QAV  38  
QAV  O2   O8   O  0  1  N  N  N  49.918   5.702  -14.980   10.432  -3.097  -0.704  O2   QAV  39  
QAV  H1   H1   H  0  1  N  N  N  45.633   5.454  -21.687  -12.274  -3.897  -0.446  H1   QAV  40  
QAV  H2   H2   H  0  1  N  N  N  43.775   8.559  -20.171   -9.177  -2.594  -1.914  H2   QAV  41  
QAV  H3   H3   H  0  1  N  N  N  42.646   7.385  -20.927  -10.115  -1.134  -1.520  H3   QAV  42  
QAV  H4   H4   H  0  1  N  N  N  42.597   7.255  -18.469   -8.929  -0.958   0.650  H4   QAV  43  
QAV  H5   H5   H  0  1  N  N  N  43.180   5.727  -19.211   -7.990  -2.418   0.256  H5   QAV  44  
QAV  H6   H6   H  0  1  N  N  N  43.937   4.098  -18.600   -5.485   0.868  -1.883  H6   QAV  45  
QAV  H7   H7   H  0  1  N  N  N  44.834   1.429  -18.155   -3.162   2.213  -1.321  H7   QAV  46  
QAV  H8   H8   H  0  1  N  N  N  48.141   3.514  -15.133   -3.730   0.584   3.306  H8   QAV  47  
QAV  H9   H9   H  0  1  N  N  N  49.812   0.602  -13.989   -2.788   1.927   4.592  H9   QAV  48  
QAV  H10  H10  H  0  1  N  N  N  49.888   2.047  -15.054   -1.849   0.467   4.198  H10  QAV  49  
QAV  H11  H11  H  0  1  N  N  N  48.732   2.004  -13.680   -1.031   1.897   4.871  H11  QAV  50  
QAV  H12  H12  H  0  1  N  N  N  45.793  -0.624  -17.920   -1.446   3.648  -0.586  H12  QAV  51  
QAV  H13  H13  H  0  1  N  N  N  46.285  -0.943  -16.222   -0.953   3.684   1.124  H13  QAV  52  
QAV  H14  H14  H  0  1  N  N  N  47.917  -1.992  -17.535    0.247   1.535   0.823  H14  QAV  53  
QAV  H15  H15  H  0  1  N  N  N  48.673  -0.460  -16.978   -0.247   1.499  -0.887  H15  QAV  54  
QAV  H16  H16  H  0  1  N  N  N  47.494  -0.961  -19.736    0.955   3.633  -1.278  H16  QAV  55  
QAV  H17  H17  H  0  1  N  N  N  49.237  -1.025  -19.307    1.448   3.669   0.432  H17  QAV  56  
QAV  H18  H18  H  0  1  N  N  N  50.011   1.171  -17.951    3.163   2.265   1.228  H18  QAV  57  
QAV  H19  H19  H  0  1  N  N  N  45.088   0.670  -22.238    2.772   1.703  -4.668  H19  QAV  58  
QAV  H20  H20  H  0  1  N  N  N  45.092   2.109  -21.163    1.833   0.266  -4.197  H20  QAV  59  
QAV  H21  H21  H  0  1  N  N  N  46.251   2.007  -22.531    1.013   1.662  -4.937  H21  QAV  60  
QAV  H22  H22  H  0  1  N  N  N  46.962   3.461  -21.092    3.718   0.425  -3.321  H22  QAV  61  
QAV  H23  H23  H  0  1  N  N  N  51.060   3.790  -17.452    5.485   0.944   1.845  H23  QAV  62  
QAV  H24  H24  H  0  1  N  N  N  51.801   5.449  -16.700    7.992  -2.426  -0.148  H24  QAV  63  
QAV  H25  H25  H  0  1  N  N  N  52.555   6.866  -17.508    8.929  -0.987  -0.618  H25  QAV  64  
QAV  H26  H26  H  0  1  N  N  N  52.336   7.193  -15.070   10.125  -1.058   1.554  H26  QAV  65  
QAV  H27  H27  H  0  1  N  N  N  51.371   8.388  -16.002    9.188  -2.496   2.023  H27  QAV  66  
QAV  H28  H28  H  0  1  N  N  N  48.786   7.405  -13.963   12.278  -3.872   0.606  H28  QAV  67  
#   #
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
QAV  O4   C23  DOUB  N  N   1  
QAV  C28  O7   SING  N  N   2  
QAV  C23  O5   SING  N  N   3  
QAV  C23  C22  SING  N  N   4  
QAV  O7   C9   SING  N  N   5  
QAV  C8   C9   DOUB  Y  N   6  
QAV  C8   C7   SING  Y  N   7  
QAV  C22  C21  SING  N  N   8  
QAV  C9   C10  SING  Y  N   9  
QAV  S    C7   SING  Y  N  10  
QAV  S    C2   SING  Y  N  11  
QAV  C7   C    DOUB  Y  N  12  
QAV  C10  C12  SING  N  N  13  
QAV  C10  C11  DOUB  Y  N  14  
QAV  C12  C13  SING  N  N  15  
QAV  C21  C20  SING  N  N  16  
QAV  C    C11  SING  Y  N  17  
QAV  C    C1   SING  Y  N  18  
QAV  C2   C1   DOUB  Y  N  19  
QAV  C2   C3   SING  N  N  20  
QAV  O    C3   DOUB  N  N  21  
QAV  C20  O3   DOUB  N  N  22  
QAV  C20  C19  SING  N  N  23  
QAV  C18  C19  DOUB  Y  N  24  
QAV  C18  C17  SING  Y  N  25  
QAV  C3   C4   SING  N  N  26  
QAV  C19  S1   SING  Y  N  27  
QAV  C13  C14  SING  N  N  28  
QAV  C16  C17  DOUB  Y  N  29  
QAV  C16  C15  SING  Y  N  30  
QAV  C17  C24  SING  Y  N  31  
QAV  C14  C15  SING  N  N  32  
QAV  C4   C5   SING  N  N  33  
QAV  C15  C26  DOUB  Y  N  34  
QAV  S1   C24  SING  Y  N  35  
QAV  C24  C25  DOUB  Y  N  36  
QAV  C26  C25  SING  Y  N  37  
QAV  C26  O6   SING  N  N  38  
QAV  C5   C6   SING  N  N  39  
QAV  O6   C27  SING  N  N  40  
QAV  O2   C6   DOUB  N  N  41  
QAV  C6   O1   SING  N  N  42  
QAV  O5   H1   SING  N  N  43  
QAV  C22  H2   SING  N  N  44  
QAV  C22  H3   SING  N  N  45  
QAV  C21  H4   SING  N  N  46  
QAV  C21  H5   SING  N  N  47  
QAV  C18  H6   SING  N  N  48  
QAV  C16  H7   SING  N  N  49  
QAV  C25  H8   SING  N  N  50  
QAV  C27  H9   SING  N  N  51  
QAV  C27  H10  SING  N  N  52  
QAV  C27  H11  SING  N  N  53  
QAV  C14  H12  SING  N  N  54  
QAV  C14  H13  SING  N  N  55  
QAV  C13  H14  SING  N  N  56  
QAV  C13  H15  SING  N  N  57  
QAV  C12  H16  SING  N  N  58  
QAV  C12  H17  SING  N  N  59  
QAV  C11  H18  SING  N  N  60  
QAV  C28  H19  SING  N  N  61  
QAV  C28  H20  SING  N  N  62  
QAV  C28  H21  SING  N  N  63  
QAV  C8   H22  SING  N  N  64  
QAV  C1   H23  SING  N  N  65  
QAV  C4   H24  SING  N  N  66  
QAV  C4   H25  SING  N  N  67  
QAV  C5   H26  SING  N  N  68  
QAV  C5   H27  SING  N  N  69  
QAV  O1   H28  SING  N  N  70  
#   #
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
QAV  SMILES            ACDLabs               12.01  "OC(CCC(=O)c1sc2cc(OC)c(cc2c1)CCCc4cc3cc(sc3cc4OC)C(CCC(O)=O)=O)=O"  
QAV  InChI             InChI                 1.03   "InChI=1S/C29H28O8S2/c1-36-22-14-24-18(12-26(38-24)20(30)6-8-28(32)33)10-16(22)4-3-5-17-11-19-13-27(21(31)7-9-29(34)35)39-25(19)15-23(17)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)"  
QAV  InChIKey          InChI                 1.03   SSYYPCWAUQMVJQ-UHFFFAOYSA-N  
QAV  SMILES_CANONICAL  CACTVS                3.385  "COc1cc2sc(cc2cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O"  
QAV  SMILES            CACTVS                3.385  "COc1cc2sc(cc2cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O"  
QAV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cc2c(cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O"  
QAV  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cc2c(cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=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
QAV  "SYSTEMATIC NAME"  ACDLabs               12.01  "4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid)"  
QAV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[6-methoxy-5-[3-[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-4-oxidanylidene-butanoic 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
QAV  "Create component"  2019-10-10  RCSB  
QAV  "Initial release"   2020-08-19  RCSB  
##
