data_VL7
#

_chem_comp.id                                   VL7
_chem_comp.name                                 "1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H38 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-26
_chem_comp.pdbx_modified_date                   2021-03-05
_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                       354.524
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VL7
_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       7JWD
_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
VL7  C10  C1   C  0  1  N  N  N  14.606   5.468   -5.772  -3.110  -0.676  -0.372  C10  VL7   1  
VL7  C13  C2   C  0  1  N  N  N  18.220   5.487   -6.438   0.535  -1.647   0.399  C13  VL7   2  
VL7  C15  C3   C  0  1  N  N  N  20.538   4.939   -6.944   2.869  -2.541   0.387  C15  VL7   3  
VL7  C17  C4   C  0  1  N  N  N  21.620   4.549   -9.163   5.081  -2.872  -0.592  C17  VL7   4  
VL7  C20  C5   C  0  1  N  N  N  20.865   7.576  -11.142   7.822  -1.067   0.642  C20  VL7   5  
VL7  C21  C6   C  0  1  N  N  N  20.492   8.652  -10.151   7.711   0.139  -0.255  C21  VL7   6  
VL7  C22  C7   C  0  1  N  N  N  19.116   9.284  -10.429   8.201   1.379   0.495  C22  VL7   7  
VL7  C24  C8   C  0  1  N  N  N  16.680   8.774  -10.855   8.578   3.844   0.334  C24  VL7   8  
VL7  O01  O1   O  0  1  N  N  N  12.017   4.569   -5.275  -5.518  -0.325  -1.424  O01  VL7   9  
VL7  C02  C9   C  0  1  N  N  N  12.291   5.752   -5.359  -5.423   0.217  -0.348  C02  VL7  10  
VL7  O03  O2   O  0  1  N  N  N  11.448   6.679   -4.851  -6.469   0.887   0.160  O03  VL7  11  
VL7  C04  C10  C  0  1  N  N  N  10.207   6.189   -4.340  -7.682   0.920  -0.638  C04  VL7  12  
VL7  C05  C11  C  0  1  N  N  N   9.260   5.909   -5.507  -8.566  -0.274  -0.271  C05  VL7  13  
VL7  O06  O3   O  0  1  N  N  N   7.898   6.119   -5.135  -9.001  -0.145   1.084  O06  VL7  14  
VL7  C07  C12  C  0  1  N  N  N   9.619   7.305   -3.521  -8.439   2.220  -0.362  C07  VL7  15  
VL7  O08  O4   O  0  1  N  N  N   9.311   8.308   -4.440  -8.881   2.234   0.998  O08  VL7  16  
VL7  C09  C13  C  0  1  N  N  N  13.479   6.368   -5.993  -4.131   0.140   0.424  C09  VL7  17  
VL7  C11  C14  C  0  1  N  N  N  15.885   6.074   -6.130  -1.798  -0.754   0.411  C11  VL7  18  
VL7  C12  C15  C  0  1  N  N  N  16.972   5.144   -5.761  -0.776  -1.569  -0.384  C12  VL7  19  
VL7  C14  C16  C  0  1  N  N  N  19.291   4.466   -6.276   1.557  -2.463  -0.397  C14  VL7  20  
VL7  C16  C17  C  0  1  N  N  N  21.005   4.125   -8.070   3.874  -3.345  -0.397  C16  VL7  21  
VL7  C18  C18  C  0  1  N  N  N  21.961   5.961   -9.519   5.505  -1.590   0.076  C18  VL7  22  
VL7  C19  C19  C  0  1  N  N  N  21.483   6.408  -10.877   6.775  -1.825   0.853  C19  VL7  23  
VL7  C23  C20  C  0  1  N  N  N  18.001   8.259  -10.307   8.088   2.603  -0.416  C23  VL7  24  
VL7  C25  C21  C  0  1  N  N  N  15.670   7.679  -10.972   8.466   5.068  -0.577  C25  VL7  25  
VL7  H2   H1   H  0  1  N  N  N  14.461   4.565   -6.382  -3.496  -1.682  -0.535  H2   VL7  26  
VL7  H1   H2   H  0  1  N  N  N  14.633   5.191   -4.708  -2.931  -0.195  -1.334  H1   VL7  27  
VL7  H3   H3   H  0  1  N  N  N  18.585   6.441   -6.030   0.922  -0.641   0.562  H3   VL7  28  
VL7  H4   H4   H  0  1  N  N  N  18.011   5.604   -7.512   0.356  -2.128   1.361  H4   VL7  29  
VL7  H5   H5   H  0  1  N  N  N  21.338   4.962   -6.189   3.255  -1.535   0.550  H5   VL7  30  
VL7  H6   H6   H  0  1  N  N  N  20.356   5.958   -7.316   2.690  -3.022   1.349  H6   VL7  31  
VL7  H7   H7   H  0  1  N  N  N  21.907   3.791   -9.877   5.771  -3.402  -1.232  H7   VL7  32  
VL7  H10  H8   H  0  1  N  N  N  20.609   7.762  -12.175   8.765  -1.306   1.112  H10  VL7  33  
VL7  H11  H9   H  0  1  N  N  N  20.476   8.209   -9.144   8.322  -0.013  -1.145  H11  VL7  34  
VL7  H12  H10  H  0  1  N  N  N  21.255   9.444  -10.191   6.670   0.279  -0.548  H12  VL7  35  
VL7  H13  H11  H  0  1  N  N  N  19.112   9.698  -11.448   7.590   1.531   1.385  H13  VL7  36  
VL7  H14  H12  H  0  1  N  N  N  18.940  10.092   -9.704   9.241   1.239   0.788  H14  VL7  37  
VL7  H16  H13  H  0  1  N  N  N  16.852   9.209  -11.850   7.967   3.995   1.224  H16  VL7  38  
VL7  H15  H14  H  0  1  N  N  N  16.290   9.549  -10.178   9.619   3.704   0.627  H15  VL7  39  
VL7  H17  H15  H  0  1  N  N  N  10.342   5.285   -3.729  -7.422   0.868  -1.695  H17  VL7  40  
VL7  H18  H16  H  0  1  N  N  N   9.386   4.864   -5.828  -9.433  -0.300  -0.931  H18  VL7  41  
VL7  H19  H17  H  0  1  N  N  N   9.511   6.581   -6.341  -7.996  -1.196  -0.384  H19  VL7  42  
VL7  H20  H18  H  0  1  N  N  N   7.335   5.938   -5.878  -9.567  -0.869   1.385  H20  VL7  43  
VL7  H22  H19  H  0  1  N  N  N  10.349   7.669   -2.783  -7.780   3.070  -0.538  H22  VL7  44  
VL7  H21  H20  H  0  1  N  N  N   8.711   6.965   -3.001  -9.302   2.286  -1.024  H21  VL7  45  
VL7  H23  H21  H  0  1  N  N  N   8.932   9.050   -3.984  -9.370   3.031   1.244  H23  VL7  46  
VL7  H25  H22  H  0  1  N  N  N  13.684   7.347   -5.536  -4.310  -0.341   1.385  H25  VL7  47  
VL7  H24  H23  H  0  1  N  N  N  13.306   6.496   -7.072  -3.744   1.146   0.587  H24  VL7  48  
VL7  H27  H24  H  0  1  N  N  N  15.913   6.265   -7.213  -1.411   0.252   0.574  H27  VL7  49  
VL7  H26  H25  H  0  1  N  N  N  16.010   7.022   -5.587  -1.977  -1.234   1.373  H26  VL7  50  
VL7  H29  H26  H  0  1  N  N  N  16.680   4.122   -6.045  -0.597  -1.089  -1.346  H29  VL7  51  
VL7  H28  H27  H  0  1  N  N  N  17.130   5.192   -4.673  -1.163  -2.575  -0.547  H28  VL7  52  
VL7  H31  H28  H  0  1  N  N  N  18.967   3.520   -6.734   1.170  -3.469  -0.560  H31  VL7  53  
VL7  H30  H29  H  0  1  N  N  N  19.487   4.307   -5.205   1.736  -1.982  -1.358  H30  VL7  54  
VL7  H32  H30  H  0  1  N  N  N  20.828   3.062   -8.000   3.601  -4.310  -0.797  H32  VL7  55  
VL7  H35  H31  H  0  1  N  N  N  23.056   6.065   -9.491   5.680  -0.826  -0.682  H35  VL7  56  
VL7  H34  H32  H  0  1  N  N  N  21.510   6.622   -8.764   4.720  -1.257   0.754  H34  VL7  57  
VL7  H36  H33  H  0  1  N  N  N  21.650   5.737  -11.706   6.821  -2.619   1.584  H36  VL7  58  
VL7  H38  H34  H  0  1  N  N  N  17.868   8.006   -9.245   8.699   2.451  -1.306  H38  VL7  59  
VL7  H39  H35  H  0  1  N  N  N  18.288   7.356  -10.866   7.048   2.743  -0.709  H39  VL7  60  
VL7  H40  H36  H  0  1  N  N  N  14.730   8.088  -11.371   9.077   4.916  -1.467  H40  VL7  61  
VL7  H41  H37  H  0  1  N  N  N  16.049   6.902  -11.652   7.425   5.208  -0.870  H41  VL7  62  
VL7  H42  H38  H  0  1  N  N  N  15.488   7.241   -9.980   8.815   5.951  -0.043  H42  VL7  63  
#   #
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
VL7  C20  C19  DOUB  N  Z   1  
VL7  C20  C21  SING  N  N   2  
VL7  C25  C24  SING  N  N   3  
VL7  C19  C18  SING  N  N   4  
VL7  C24  C23  SING  N  N   5  
VL7  C22  C23  SING  N  N   6  
VL7  C22  C21  SING  N  N   7  
VL7  C18  C17  SING  N  N   8  
VL7  C17  C16  DOUB  N  Z   9  
VL7  C16  C15  SING  N  N  10  
VL7  C15  C14  SING  N  N  11  
VL7  C13  C14  SING  N  N  12  
VL7  C13  C12  SING  N  N  13  
VL7  C11  C10  SING  N  N  14  
VL7  C11  C12  SING  N  N  15  
VL7  C09  C10  SING  N  N  16  
VL7  C09  C02  SING  N  N  17  
VL7  C05  O06  SING  N  N  18  
VL7  C05  C04  SING  N  N  19  
VL7  C02  O01  DOUB  N  N  20  
VL7  C02  O03  SING  N  N  21  
VL7  O03  C04  SING  N  N  22  
VL7  O08  C07  SING  N  N  23  
VL7  C04  C07  SING  N  N  24  
VL7  C10  H2   SING  N  N  25  
VL7  C10  H1   SING  N  N  26  
VL7  C13  H3   SING  N  N  27  
VL7  C13  H4   SING  N  N  28  
VL7  C15  H5   SING  N  N  29  
VL7  C15  H6   SING  N  N  30  
VL7  C17  H7   SING  N  N  31  
VL7  C20  H10  SING  N  N  32  
VL7  C21  H11  SING  N  N  33  
VL7  C21  H12  SING  N  N  34  
VL7  C22  H13  SING  N  N  35  
VL7  C22  H14  SING  N  N  36  
VL7  C24  H16  SING  N  N  37  
VL7  C24  H15  SING  N  N  38  
VL7  C04  H17  SING  N  N  39  
VL7  C05  H18  SING  N  N  40  
VL7  C05  H19  SING  N  N  41  
VL7  O06  H20  SING  N  N  42  
VL7  C07  H22  SING  N  N  43  
VL7  C07  H21  SING  N  N  44  
VL7  O08  H23  SING  N  N  45  
VL7  C09  H25  SING  N  N  46  
VL7  C09  H24  SING  N  N  47  
VL7  C11  H27  SING  N  N  48  
VL7  C11  H26  SING  N  N  49  
VL7  C12  H29  SING  N  N  50  
VL7  C12  H28  SING  N  N  51  
VL7  C14  H31  SING  N  N  52  
VL7  C14  H30  SING  N  N  53  
VL7  C16  H32  SING  N  N  54  
VL7  C18  H35  SING  N  N  55  
VL7  C18  H34  SING  N  N  56  
VL7  C19  H36  SING  N  N  57  
VL7  C23  H38  SING  N  N  58  
VL7  C23  H39  SING  N  N  59  
VL7  C25  H40  SING  N  N  60  
VL7  C25  H41  SING  N  N  61  
VL7  C25  H42  SING  N  N  62  
#   #
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
VL7  SMILES            ACDLabs               12.01  "C(CC(=O)OC(CO)CO)CCCCCC=[C@H]C\C=C/CCCCC"  
VL7  InChI             InChI                 1.03   "InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-"  
VL7  InChIKey          InChI                 1.03   IEPGNWMPIFDNSD-HZJYTTRNSA-N  
VL7  SMILES_CANONICAL  CACTVS                3.385  "CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CO)CO"  
VL7  SMILES            CACTVS                3.385  "CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO"  
VL7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO"  
VL7  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO"  
#   #
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
VL7  "SYSTEMATIC NAME"  ACDLabs               12.01  "1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate"  
VL7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1,3-bis(oxidanyl)propan-2-yl (9~{Z},12~{Z})-octadeca-9,12-dienoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VL7  "Create component"  2020-08-26  RCSB  
VL7  "Initial release"   2021-03-10  RCSB  
##
