data_VQA
#

_chem_comp.id                                   VQA
_chem_comp.name                                 "10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H40 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-08
_chem_comp.pdbx_modified_date                   2022-02-25
_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                       472.658
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VQA
_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       7JYD
_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
VQA  C10   C1   C  0  1  Y  N  N  38.181   -7.732  -0.324  -5.589   0.963   3.705  C10   VQA   1  
VQA  C11   C2   C  0  1  Y  N  N  36.788   -8.327  -0.506  -5.503   1.974   2.764  C11   VQA   2  
VQA  C12   C3   C  0  1  Y  N  N  36.511   -9.046  -1.574  -5.311   1.666   1.433  C12   VQA   3  
VQA  C13   C4   C  0  1  N  N  N  37.813  -11.549  -3.882  -5.956  -0.612  -1.072  C13   VQA   4  
VQA  C14   C5   C  0  1  N  N  R  36.555   -8.074  -5.079  -3.371   1.862  -0.969  C14   VQA   5  
VQA  C15   C6   C  0  1  N  N  N  37.549   -6.843  -5.397  -2.425   1.894   0.254  C15   VQA   6  
VQA  C16   C7   C  0  1  N  N  N  38.672   -7.676  -6.048  -1.817   0.512   0.309  C16   VQA   7  
VQA  C17   C8   C  0  1  N  N  N  40.034   -6.991  -5.961  -0.578   0.153   1.089  C17   VQA   8  
VQA  C18   C9   C  0  1  N  N  N  40.404   -6.757  -4.498   0.662   0.461   0.247  C18   VQA   9  
VQA  C19   C10  C  0  1  N  N  N  41.356   -5.570  -4.405   1.919   0.097   1.038  C19   VQA  10  
VQA  C20   C11  C  0  1  N  N  N  41.158   -4.880  -3.056   3.159   0.405   0.196  C20   VQA  11  
VQA  C21   C12  C  0  1  N  N  N  42.345   -5.185  -2.151   4.417   0.041   0.987  C21   VQA  12  
VQA  C22   C13  C  0  1  N  N  N  42.630   -3.977  -1.261   5.656   0.349   0.145  C22   VQA  13  
VQA  C02   C14  C  0  1  N  N  R  35.503   -8.072  -6.088  -2.552   2.186  -2.231  C02   VQA  14  
VQA  C03   C15  C  0  1  N  N  N  35.751   -9.276  -7.037  -3.030   1.206  -3.313  C03   VQA  15  
VQA  C04   C16  C  0  1  N  N  N  36.765  -10.233  -6.342  -3.746   0.053  -2.596  C04   VQA  16  
VQA  C05   C17  C  0  1  N  N  R  37.362   -9.361  -5.189  -3.696   0.347  -1.065  C05   VQA  17  
VQA  C06   C18  C  0  1  N  N  N  37.249  -10.132  -3.869  -4.997  -0.003  -0.389  C06   VQA  18  
VQA  C07   C19  C  0  1  Y  N  N  37.585   -9.294  -2.631  -5.204   0.333   1.036  C07   VQA  19  
VQA  C08   C20  C  0  1  Y  N  N  38.788   -8.783  -2.466  -5.292  -0.682   1.989  C08   VQA  20  
VQA  C09   C21  C  0  1  Y  N  N  39.107   -7.943  -1.234  -5.478  -0.361   3.318  C09   VQA  21  
VQA  C23   C22  C  0  1  N  N  N  42.522   -4.362   0.217   6.914  -0.016   0.936  C23   VQA  22  
VQA  C24   C23  C  0  1  N  N  N  43.578   -5.410   0.585   8.154   0.292   0.094  C24   VQA  23  
VQA  C25   C24  C  0  1  N  N  N  43.805   -5.415   2.099   9.411  -0.072   0.886  C25   VQA  24  
VQA  C26   C25  C  0  1  N  N  N  44.372   -6.757   2.577  10.632   0.232   0.056  C26   VQA  25  
VQA  C29   C26  C  0  1  N  N  N  38.716   -8.984  -5.540  -2.518  -0.340  -0.418  C29   VQA  26  
VQA  C30   C27  C  0  1  Y  N  N  39.763   -9.949  -6.102  -2.193  -1.773  -0.577  C30   VQA  27  
VQA  C31   C28  C  0  1  Y  N  N  40.606  -10.789  -5.152  -1.020  -2.157  -1.228  C31   VQA  28  
VQA  C32   C29  C  0  1  Y  N  N  41.501  -11.623  -5.633  -0.722  -3.497  -1.373  C32   VQA  29  
VQA  C33   C30  C  0  1  Y  N  N  41.690  -11.754  -7.142  -1.583  -4.458  -0.875  C33   VQA  30  
VQA  C34   C31  C  0  1  Y  N  N  40.961  -11.028  -7.963  -2.748  -4.084  -0.229  C34   VQA  31  
VQA  C35   C32  C  0  1  Y  N  N  39.927  -10.060  -7.404  -3.054  -2.748  -0.072  C35   VQA  32  
VQA  O01   O1   O  0  1  N  N  N  34.221   -8.192  -5.505  -2.797   3.532  -2.645  O01   VQA  33  
VQA  O27   O2   O  0  1  N  N  N  45.334   -7.304   1.971  10.509   0.692  -1.054  O27   VQA  34  
VQA  O28   O3   O  0  1  N  N  N  43.879   -7.316   3.595  11.857  -0.009   0.551  O28   VQA  35  
VQA  H101  H1   H  0  0  N  N  N  38.406   -7.139   0.550  -5.740   1.208   4.746  H101  VQA  36  
VQA  H111  H2   H  0  0  N  N  N  36.028   -8.158   0.242  -5.587   3.005   3.073  H111  VQA  37  
VQA  H121  H3   H  0  0  N  N  N  35.522   -9.461  -1.703  -5.244   2.457   0.699  H121  VQA  38  
VQA  H132  H4   H  0  0  N  N  N  38.407  -11.901  -3.052  -6.924  -0.770  -0.620  H1    VQA  39  
VQA  H131  H5   H  0  0  N  N  N  37.618  -12.200  -4.722  -5.770  -0.950  -2.081  H131  VQA  40  
VQA  H141  H7   H  0  0  N  N  N  36.144   -7.960  -4.065  -4.253   2.493  -0.851  H141  VQA  41  
VQA  H152  H8   H  0  0  N  N  N  37.883   -6.325  -4.486  -1.647   2.644   0.112  H152  VQA  42  
VQA  H151  H9   H  0  0  N  N  N  37.108   -6.114  -6.093  -2.988   2.099   1.164  H151  VQA  43  
VQA  H171  H11  H  0  0  N  N  N  40.795   -7.631  -6.432  -0.546   0.736   2.009  H171  VQA  44  
VQA  H172  H12  H  0  0  N  N  N  39.991   -6.025  -6.486  -0.597  -0.910   1.332  H172  VQA  45  
VQA  H182  H13  H  0  0  N  N  N  39.494   -6.545  -3.918   0.630  -0.122  -0.674  H182  VQA  46  
VQA  H181  H14  H  0  0  N  N  N  40.895   -7.655  -4.095   0.680   1.523   0.003  H181  VQA  47  
VQA  H191  H15  H  0  0  N  N  N  42.395   -5.922  -4.490   1.951   0.680   1.958  H191  VQA  48  
VQA  H192  H16  H  0  0  N  N  N  41.141   -4.860  -5.218   1.900  -0.966   1.282  H192  VQA  49  
VQA  H201  H17  H  0  0  N  N  N  41.082   -3.793  -3.208   3.127  -0.178  -0.725  H201  VQA  50  
VQA  H202  H18  H  0  0  N  N  N  40.234   -5.250  -2.587   3.178   1.467  -0.048  H202  VQA  51  
VQA  H212  H19  H  0  0  N  N  N  42.112   -6.057  -1.522   4.449   0.624   1.908  H212  VQA  52  
VQA  H211  H20  H  0  0  N  N  N  43.230   -5.403  -2.767   4.398  -1.022   1.231  H211  VQA  53  
VQA  H221  H21  H  0  0  N  N  N  43.646   -3.608  -1.466   5.624  -0.235  -0.775  H221  VQA  54  
VQA  H222  H22  H  0  0  N  N  N  41.901   -3.184  -1.483   5.675   1.411  -0.099  H222  VQA  55  
VQA  H021  H23  H  0  0  N  N  N  35.564   -7.147  -6.681  -1.489   2.042  -2.036  H021  VQA  56  
VQA  H032  H24  H  0  0  N  N  N  36.167   -8.920  -7.991  -3.722   1.710  -3.987  H032  VQA  57  
VQA  H031  H25  H  0  0  N  N  N  34.805   -9.806  -7.224  -2.177   0.822  -3.872  H031  VQA  58  
VQA  H041  H26  H  0  0  N  N  N  36.255  -11.121  -5.939  -4.782  -0.004  -2.929  H041  VQA  59  
VQA  H042  H27  H  0  0  N  N  N  37.551  -10.549  -7.043  -3.235  -0.887  -2.804  H042  VQA  60  
VQA  H081  H29  H  0  0  N  N  N  39.553   -8.960  -3.208  -5.209  -1.716   1.688  H081  VQA  61  
VQA  H091  H30  H  0  0  N  N  N  40.093   -7.521  -1.109  -5.546  -1.146   4.057  H091  VQA  62  
VQA  H232  H31  H  0  0  N  N  N  42.673   -3.465   0.835   6.946   0.568   1.857  H232  VQA  63  
VQA  H231  H32  H  0  0  N  N  N  41.521   -4.776   0.410   6.895  -1.078   1.180  H231  VQA  64  
VQA  H241  H33  H  0  0  N  N  N  43.232   -6.404   0.265   8.122  -0.291  -0.826  H241  VQA  65  
VQA  H242  H34  H  0  0  N  N  N  44.523   -5.170   0.076   8.172   1.355  -0.149  H242  VQA  66  
VQA  H251  H35  H  0  0  N  N  N  44.514   -4.615   2.357   9.443   0.511   1.806  H251  VQA  67  
VQA  H252  H36  H  0  0  N  N  N  42.846   -5.232   2.605   9.392  -1.134   1.129  H252  VQA  68  
VQA  H311  H38  H  0  0  N  N  N  40.469  -10.700  -4.084  -0.347  -1.408  -1.618  H311  VQA  69  
VQA  H321  H39  H  0  0  N  N  N  42.103  -12.216  -4.960   0.186  -3.795  -1.877  H321  VQA  70  
VQA  H331  H40  H  0  0  N  N  N  42.422  -12.443  -7.536  -1.345  -5.505  -0.992  H331  VQA  71  
VQA  H341  H41  H  0  0  N  N  N  41.096  -11.119  -9.031  -3.414  -4.839   0.162  H341  VQA  72  
VQA  H351  H42  H  0  0  N  N  N  39.327   -9.464  -8.076  -3.963  -2.457   0.433  H351  VQA  73  
VQA  H011  H43  H  0  0  N  N  N  34.067   -7.456  -4.924  -2.308   3.796  -3.436  H011  VQA  74  
VQA  H5    H44  H  0  1  N  N  N  44.342   -8.128   3.766  12.609   0.201  -0.019  H5    VQA  75  
#   #
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
VQA  C34  C35   DOUB  Y  N   1  
VQA  C34  C33   SING  Y  N   2  
VQA  C35  C30   SING  Y  N   3  
VQA  C33  C32   DOUB  Y  N   4  
VQA  C03  C04   SING  N  N   5  
VQA  C03  C02   SING  N  N   6  
VQA  C04  C05   SING  N  N   7  
VQA  C30  C29   SING  N  N   8  
VQA  C30  C31   DOUB  Y  N   9  
VQA  C02  O01   SING  N  N  10  
VQA  C02  C14   SING  N  N  11  
VQA  C16  C17   SING  N  N  12  
VQA  C16  C29   DOUB  N  N  13  
VQA  C16  C15   SING  N  N  14  
VQA  C17  C18   SING  N  N  15  
VQA  C32  C31   SING  Y  N  16  
VQA  C29  C05   SING  N  N  17  
VQA  C15  C14   SING  N  N  18  
VQA  C05  C14   SING  N  N  19  
VQA  C05  C06   SING  N  N  20  
VQA  C18  C19   SING  N  N  21  
VQA  C19  C20   SING  N  N  22  
VQA  C13  C06   DOUB  N  N  23  
VQA  C06  C07   SING  N  N  24  
VQA  C20  C21   SING  N  N  25  
VQA  C07  C08   DOUB  Y  N  26  
VQA  C07  C12   SING  Y  N  27  
VQA  C08  C09   SING  Y  N  28  
VQA  C21  C22   SING  N  N  29  
VQA  C12  C11   DOUB  Y  N  30  
VQA  C22  C23   SING  N  N  31  
VQA  C09  C10   DOUB  Y  N  32  
VQA  C11  C10   SING  Y  N  33  
VQA  C23  C24   SING  N  N  34  
VQA  C24  C25   SING  N  N  35  
VQA  O27  C26   DOUB  N  N  36  
VQA  C25  C26   SING  N  N  37  
VQA  C26  O28   SING  N  N  38  
VQA  C10  H101  SING  N  N  39  
VQA  C11  H111  SING  N  N  40  
VQA  C12  H121  SING  N  N  41  
VQA  C13  H132  SING  N  N  42  
VQA  C13  H131  SING  N  N  43  
VQA  C14  H141  SING  N  N  44  
VQA  C15  H152  SING  N  N  45  
VQA  C15  H151  SING  N  N  46  
VQA  C17  H171  SING  N  N  47  
VQA  C17  H172  SING  N  N  48  
VQA  C18  H182  SING  N  N  49  
VQA  C18  H181  SING  N  N  50  
VQA  C19  H191  SING  N  N  51  
VQA  C19  H192  SING  N  N  52  
VQA  C20  H201  SING  N  N  53  
VQA  C20  H202  SING  N  N  54  
VQA  C21  H212  SING  N  N  55  
VQA  C21  H211  SING  N  N  56  
VQA  C22  H221  SING  N  N  57  
VQA  C22  H222  SING  N  N  58  
VQA  C02  H021  SING  N  N  59  
VQA  C03  H032  SING  N  N  60  
VQA  C03  H031  SING  N  N  61  
VQA  C04  H041  SING  N  N  62  
VQA  C04  H042  SING  N  N  63  
VQA  C08  H081  SING  N  N  64  
VQA  C09  H091  SING  N  N  65  
VQA  C23  H232  SING  N  N  66  
VQA  C23  H231  SING  N  N  67  
VQA  C24  H241  SING  N  N  68  
VQA  C24  H242  SING  N  N  69  
VQA  C25  H251  SING  N  N  70  
VQA  C25  H252  SING  N  N  71  
VQA  C31  H311  SING  N  N  72  
VQA  C32  H321  SING  N  N  73  
VQA  C33  H331  SING  N  N  74  
VQA  C34  H341  SING  N  N  75  
VQA  C35  H351  SING  N  N  76  
VQA  O01  H011  SING  N  N  77  
VQA  O28  H5    SING  N  N  78  
#   #
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
VQA  SMILES            ACDLabs               12.01  "c4ccc(C(=C)/C31C(CC(CCCCCCCCCC(O)=O)=C1c2ccccc2)C(O)CC3)cc4"  
VQA  InChI             InChI                 1.03   "InChI=1S/C32H40O3/c1-24(25-15-10-7-11-16-25)32-22-21-29(33)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(34)35/h7-8,10-13,15-18,28-29,33H,1-6,9,14,19-23H2,(H,34,35)/t28-,29+,32-/m0/s1"  
VQA  InChIKey          InChI                 1.03   YGTFMMNUBBGVSN-LBRLCBGXSA-N  
VQA  SMILES_CANONICAL  CACTVS                3.385  "O[C@@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4"  
VQA  SMILES            CACTVS                3.385  "O[CH]1CC[C]2([CH]1CC(=C2c3ccccc3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4"  
VQA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C=C(c1ccccc1)[C@@]23CC[C@H]([C@@H]2CC(=C3c4ccccc4)CCCCCCCCCC(=O)O)O"  
VQA  SMILES            "OpenEye OEToolkits"  2.0.7  "C=C(c1ccccc1)C23CCC(C2CC(=C3c4ccccc4)CCCCCCCCCC(=O)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
VQA  "SYSTEMATIC NAME"  ACDLabs               12.01  "10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid"  
VQA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "10-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]decanoic 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
VQA  "Create component"  2020-09-08  RCSB  
VQA  "Modify atom id"    2022-02-23  RCSB  
VQA  "Initial release"   2022-03-02  RCSB  
##
