data_VLP
#

_chem_comp.id                                   VLP
_chem_comp.name                                 "1,3-dihydroxypropan-2-yl hexadecanoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H38 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-27
_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                       330.503
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VLP
_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       7JX2
_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
VLP  C11  C1   C  0  1  N  N  N  -0.140  -18.157  15.444    3.112  -0.491   0.083  C11  VLP   1  
VLP  C10  C2   C  0  1  N  N  N   0.163  -16.691  15.832    1.851   0.327  -0.205  C10  VLP   2  
VLP  C15  C3   C  0  1  N  N  N   4.178  -18.491  12.583    8.107  -0.394   0.167  C15  VLP   3  
VLP  C12  C4   C  0  1  N  N  N   0.605  -18.637  14.176    4.349   0.375  -0.163  C12  VLP   4  
VLP  C13  C5   C  0  1  N  N  N   2.139  -18.427  14.200    5.609  -0.442   0.125  C13  VLP   5  
VLP  C14  C6   C  0  1  N  N  N   2.914  -19.222  13.126    6.846   0.424  -0.120  C14  VLP   6  
VLP  C19  C7   C  0  1  N  N  N   3.500  -14.523  11.010   13.102  -0.297   0.251  C19  VLP   7  
VLP  C01  C8   C  0  1  N  N  N  -3.510   -9.724  19.023   -9.135  -0.430  -0.974  C01  VLP   8  
VLP  C02  C9   C  0  1  N  N  N  -4.028  -10.435  17.728   -7.986   0.445  -0.468  C02  VLP   9  
VLP  C03  C10  C  0  1  N  N  N  -5.542  -10.128  17.637   -8.422   1.173   0.805  C03  VLP  10  
VLP  C04  C11  C  0  1  N  N  N  -2.167  -10.406  16.223   -5.623   0.169  -0.326  C04  VLP  11  
VLP  C05  C12  C  0  1  N  N  N  -2.015  -11.789  15.454   -4.381  -0.637  -0.043  C05  VLP  12  
VLP  C06  C13  C  0  1  N  N  N  -0.877  -11.744  14.578   -3.144   0.230  -0.289  C06  VLP  13  
VLP  C07  C14  C  0  1  N  N  N  -0.518  -13.140  14.013   -1.883  -0.588  -0.001  C07  VLP  14  
VLP  C08  C15  C  0  1  N  N  N  -0.425  -14.252  15.152   -0.647   0.278  -0.247  C08  VLP  15  
VLP  C09  C16  C  0  1  N  N  N  -0.050  -15.666  14.685    0.614  -0.539   0.041  C09  VLP  16  
VLP  C16  C17  C  0  1  N  N  N   3.914  -17.077  12.004    9.344   0.473  -0.079  C16  VLP  17  
VLP  C17  C18  C  0  1  N  N  N   5.160  -16.434  11.373   10.605  -0.345   0.209  C17  VLP  18  
VLP  C18  C19  C  0  1  N  N  N   5.007  -14.915  11.116   11.842   0.521  -0.036  C18  VLP  19  
VLP  O01  O1   O  0  1  N  N  N  -3.410   -9.905  16.567   -6.834  -0.390  -0.177  O01  VLP  20  
VLP  O02  O2   O  0  1  N  N  N  -4.637   -9.661  19.857   -9.559  -1.309   0.069  O02  VLP  21  
VLP  O03  O3   O  0  1  N  N  N  -6.162  -10.940  18.621   -8.879   0.220   1.766  O03  VLP  22  
VLP  O04  O4   O  0  1  N  N  N  -1.202   -9.812  16.663   -5.528   1.318  -0.688  O04  VLP  23  
VLP  H1   H1   H  0  1  N  N  N  -1.222  -18.252  15.267    3.101  -0.822   1.122  H1   VLP  24  
VLP  H2   H2   H  0  1  N  N  N   0.152  -18.805  16.284    3.140  -1.359  -0.575  H2   VLP  25  
VLP  H3   H3   H  0  1  N  N  N   1.212  -16.631  16.156    1.823   1.195   0.454  H3   VLP  26  
VLP  H4   H4   H  0  1  N  N  N  -0.496  -16.413  16.668    1.862   0.658  -1.243  H4   VLP  27  
VLP  H5   H5   H  0  1  N  N  N   4.616  -19.111  11.786    8.096  -0.725   1.206  H5   VLP  28  
VLP  H6   H6   H  0  1  N  N  N   4.898  -18.393  13.409    8.135  -1.262  -0.491  H6   VLP  29  
VLP  H7   H7   H  0  1  N  N  N   0.199  -18.089  13.313    4.360   0.707  -1.201  H7   VLP  30  
VLP  H8   H8   H  0  1  N  N  N   0.410  -19.712  14.052    4.321   1.244   0.496  H8   VLP  31  
VLP  H9   H9   H  0  1  N  N  N   2.512  -18.733  15.189    5.598  -0.774   1.163  H9   VLP  32  
VLP  H10  H10  H  0  1  N  N  N   2.341  -17.357  14.047    5.637  -1.311  -0.533  H10  VLP  33  
VLP  H11  H11  H  0  1  N  N  N   2.236  -19.413  12.281    6.818   1.292   0.538  H11  VLP  34  
VLP  H12  H12  H  0  1  N  N  N   3.231  -20.179  13.566    6.857   0.755  -1.159  H12  VLP  35  
VLP  H13  H13  H  0  1  N  N  N   3.414  -13.442  10.828   13.984   0.321   0.076  H13  VLP  36  
VLP  H14  H14  H  0  1  N  N  N   3.036  -15.073  10.178   13.091  -0.628   1.289  H14  VLP  37  
VLP  H15  H15  H  0  1  N  N  N   2.988  -14.778  11.949   13.130  -1.165  -0.407  H15  VLP  38  
VLP  H16  H16  H  0  1  N  N  N  -2.708  -10.310  19.495   -9.968   0.205  -1.276  H16  VLP  39  
VLP  H17  H17  H  0  1  N  N  N  -3.139   -8.715  18.792   -8.796  -1.016  -1.829  H17  VLP  40  
VLP  H18  H18  H  0  1  N  N  N  -3.871  -11.520  17.814   -7.721   1.175  -1.232  H18  VLP  41  
VLP  H19  H19  H  0  1  N  N  N  -5.730   -9.064  17.844   -7.577   1.726   1.215  H19  VLP  42  
VLP  H20  H20  H  0  1  N  N  N  -5.924  -10.380  16.637   -9.229   1.866   0.568  H20  VLP  43  
VLP  H21  H21  H  0  1  N  N  N  -2.923  -11.978  14.862   -4.392  -0.968   0.995  H21  VLP  44  
VLP  H22  H22  H  0  1  N  N  N  -1.879  -12.599  16.186   -4.353  -1.505  -0.701  H22  VLP  45  
VLP  H23  H23  H  0  1  N  N  N  -0.014  -11.356  15.139   -3.133   0.561  -1.327  H23  VLP  46  
VLP  H24  H24  H  0  1  N  N  N  -1.102  -11.070  13.739   -3.172   1.098   0.370  H24  VLP  47  
VLP  H25  H25  H  0  1  N  N  N  -1.292  -13.438  13.291   -1.895  -0.920   1.038  H25  VLP  48  
VLP  H26  H26  H  0  1  N  N  N   0.454  -13.075  13.503   -1.856  -1.456  -0.659  H26  VLP  49  
VLP  H27  H27  H  0  1  N  N  N   0.333  -13.926  15.879   -0.636   0.610  -1.285  H27  VLP  50  
VLP  H28  H28  H  0  1  N  N  N  -1.406  -14.310  15.646   -0.675   1.146   0.412  H28  VLP  51  
VLP  H29  H29  H  0  1  N  N  N  -0.857  -16.039  14.037    0.642  -1.408  -0.617  H29  VLP  52  
VLP  H30  H30  H  0  1  N  N  N   0.883  -15.600  14.106    0.603  -0.871   1.079  H30  VLP  53  
VLP  H31  H31  H  0  1  N  N  N   3.560  -16.427  12.818    9.355   0.804  -1.117  H31  VLP  54  
VLP  H32  H32  H  0  1  N  N  N   3.134  -17.156  11.233    9.316   1.341   0.580  H32  VLP  55  
VLP  H33  H33  H  0  1  N  N  N   5.360  -16.931  10.412   10.594  -0.677   1.247  H33  VLP  56  
VLP  H34  H34  H  0  1  N  N  N   6.013  -16.588  12.051   10.633  -1.214  -0.449  H34  VLP  57  
VLP  H35  H35  H  0  1  N  N  N   5.515  -14.655  10.176   11.814   1.390   0.622  H35  VLP  58  
VLP  H36  H36  H  0  1  N  N  N   5.467  -14.360  11.947   11.853   0.853  -1.075  H36  VLP  59  
VLP  H37  H37  H  0  1  N  N  N  -4.403   -9.237  20.675  -10.287  -1.895  -0.182  H37  VLP  60  
VLP  H38  H38  H  0  1  N  N  N  -7.100  -10.791  18.610   -9.172   0.612   2.600  H38  VLP  61  
#   #
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
VLP  C19  C18  SING  N  N   1  
VLP  C18  C17  SING  N  N   2  
VLP  C17  C16  SING  N  N   3  
VLP  C16  C15  SING  N  N   4  
VLP  C15  C14  SING  N  N   5  
VLP  C14  C13  SING  N  N   6  
VLP  C07  C06  SING  N  N   7  
VLP  C07  C08  SING  N  N   8  
VLP  C12  C13  SING  N  N   9  
VLP  C12  C11  SING  N  N  10  
VLP  C06  C05  SING  N  N  11  
VLP  C09  C08  SING  N  N  12  
VLP  C09  C10  SING  N  N  13  
VLP  C11  C10  SING  N  N  14  
VLP  C05  C04  SING  N  N  15  
VLP  C04  O01  SING  N  N  16  
VLP  C04  O04  DOUB  N  N  17  
VLP  O01  C02  SING  N  N  18  
VLP  C03  C02  SING  N  N  19  
VLP  C03  O03  SING  N  N  20  
VLP  C02  C01  SING  N  N  21  
VLP  C01  O02  SING  N  N  22  
VLP  C11  H1   SING  N  N  23  
VLP  C11  H2   SING  N  N  24  
VLP  C10  H3   SING  N  N  25  
VLP  C10  H4   SING  N  N  26  
VLP  C15  H5   SING  N  N  27  
VLP  C15  H6   SING  N  N  28  
VLP  C12  H7   SING  N  N  29  
VLP  C12  H8   SING  N  N  30  
VLP  C13  H9   SING  N  N  31  
VLP  C13  H10  SING  N  N  32  
VLP  C14  H11  SING  N  N  33  
VLP  C14  H12  SING  N  N  34  
VLP  C19  H13  SING  N  N  35  
VLP  C19  H14  SING  N  N  36  
VLP  C19  H15  SING  N  N  37  
VLP  C01  H16  SING  N  N  38  
VLP  C01  H17  SING  N  N  39  
VLP  C02  H18  SING  N  N  40  
VLP  C03  H19  SING  N  N  41  
VLP  C03  H20  SING  N  N  42  
VLP  C05  H21  SING  N  N  43  
VLP  C05  H22  SING  N  N  44  
VLP  C06  H23  SING  N  N  45  
VLP  C06  H24  SING  N  N  46  
VLP  C07  H25  SING  N  N  47  
VLP  C07  H26  SING  N  N  48  
VLP  C08  H27  SING  N  N  49  
VLP  C08  H28  SING  N  N  50  
VLP  C09  H29  SING  N  N  51  
VLP  C09  H30  SING  N  N  52  
VLP  C16  H31  SING  N  N  53  
VLP  C16  H32  SING  N  N  54  
VLP  C17  H33  SING  N  N  55  
VLP  C17  H34  SING  N  N  56  
VLP  C18  H35  SING  N  N  57  
VLP  C18  H36  SING  N  N  58  
VLP  O02  H37  SING  N  N  59  
VLP  O03  H38  SING  N  N  60  
#   #
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
VLP  SMILES            ACDLabs               12.01  "C(CCCCCCC(OC(CO)CO)=O)CCCCCCCC"  
VLP  InChI             InChI                 1.03   "InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3"  
VLP  InChIKey          InChI                 1.03   BBNYCLAREVXOSG-UHFFFAOYSA-N  
VLP  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCCCCCCCCCC(=O)OC(CO)CO"  
VLP  SMILES            CACTVS                3.385  "CCCCCCCCCCCCCCCC(=O)OC(CO)CO"  
VLP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCCCCCCCCCCCC(=O)OC(CO)CO"  
VLP  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCCCCCCCCCCCC(=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
VLP  "SYSTEMATIC NAME"  ACDLabs               12.01  "1,3-dihydroxypropan-2-yl hexadecanoate"  
VLP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1,3-bis(oxidanyl)propan-2-yl hexadecanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VLP  "Create component"  2020-08-27  RCSB  
VLP  "Initial release"   2021-03-10  RCSB  
##
