data_VHY
#

_chem_comp.id                                   VHY
_chem_comp.name                                 "(2R)-3-(phosphonooxy)propane-1,2-diyl dibutanoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H21 O8 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-13
_chem_comp.pdbx_modified_date                   2021-04-23
_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                       312.253
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VHY
_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       7JRU
_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
VHY  C01  C1   C  0  1  N  N  N   2.014  10.518  -26.995   5.534   1.999  -1.724  C01  VHY   1  
VHY  C02  C2   C  0  1  N  N  N   0.941   9.776  -26.192   4.552   2.280  -0.585  C02  VHY   2  
VHY  C03  C3   C  0  1  N  N  N   1.132   8.259  -26.136   3.302   1.417  -0.765  C03  VHY   3  
VHY  C04  C4   C  0  1  N  N  N   2.223   7.830  -25.156   2.334   1.694   0.357  C04  VHY   4  
VHY  C06  C5   C  0  1  N  N  N   2.715   6.225  -23.499   0.277   1.363   1.514  C06  VHY   5  
VHY  C07  C6   C  0  1  N  N  R   1.582   6.768  -22.618  -1.003   0.532   1.401  C07  VHY   6  
VHY  C09  C7   C  0  1  N  N  N  -0.436   5.550  -22.949  -3.067   0.805   0.241  C09  VHY   7  
VHY  C10  C8   C  0  1  N  N  N  -0.509   4.514  -24.064  -3.889   1.192  -0.961  C10  VHY   8  
VHY  C11  C9   C  0  1  N  N  N  -1.917   3.982  -24.322  -5.371   0.963  -0.661  C11  VHY   9  
VHY  C12  C10  C  0  1  N  N  N  -2.645   4.790  -25.395  -6.206   1.356  -1.882  C12  VHY  10  
VHY  C14  C11  C  0  1  N  N  N   2.219   7.414  -21.393  -0.641  -0.952   1.314  C14  VHY  11  
VHY  O05  O1   O  0  1  N  N  N   2.441   6.471  -24.846   1.160   1.046   0.405  O05  VHY  12  
VHY  O08  O2   O  0  1  N  N  N   0.736   5.731  -22.203  -1.730   0.924   0.207  O08  VHY  13  
VHY  O13  O3   O  0  1  N  N  N  -1.390   6.198  -22.696  -3.611   0.389   1.236  O13  VHY  14  
VHY  O15  O4   O  0  1  N  N  N   2.613   6.402  -20.500   0.269  -1.158   0.233  O15  VHY  15  
VHY  O17  O5   O  0  1  N  N  N   3.975   7.818  -18.806   1.508  -3.205   1.038  O17  VHY  16  
VHY  O18  O6   O  0  1  N  N  N   3.270   5.604  -18.076  -0.334  -3.560  -0.651  O18  VHY  17  
VHY  O19  O7   O  0  1  N  N  N   1.569   7.409  -18.358   1.949  -2.445  -1.328  O19  VHY  18  
VHY  O20  O8   O  0  1  N  N  N   2.895   8.670  -24.669   2.615   2.500   1.212  O20  VHY  19  
VHY  P16  P1   P  0  1  N  N  N   2.853   6.808  -18.900   0.862  -2.605  -0.151  P16  VHY  20  
VHY  H1   H1   H  0  1  N  N  N   1.801  11.597  -26.983   6.425   2.614  -1.595  H1   VHY  21  
VHY  H2   H2   H  0  1  N  N  N   3.001  10.335  -26.545   5.815   0.946  -1.709  H2   VHY  22  
VHY  H3   H3   H  0  1  N  N  N   2.011  10.155  -28.033   5.063   2.236  -2.677  H3   VHY  23  
VHY  H4   H4   H  0  1  N  N  N   0.953  10.163  -25.162   5.023   2.043   0.369  H4   VHY  24  
VHY  H5   H5   H  0  1  N  N  N  -0.037   9.983  -26.651   4.271   3.333  -0.599  H5   VHY  25  
VHY  H6   H6   H  0  1  N  N  N   0.182   7.797  -25.827   2.830   1.654  -1.718  H6   VHY  26  
VHY  H7   H7   H  0  1  N  N  N   1.403   7.903  -27.141   3.582   0.363  -0.750  H7   VHY  27  
VHY  H8   H8   H  0  1  N  N  N   2.811   5.141  -23.340   0.025   2.423   1.486  H8   VHY  28  
VHY  H9   H9   H  0  1  N  N  N   3.658   6.720  -23.224   0.778   1.133   2.454  H9   VHY  29  
VHY  H10  H10  H  0  1  N  N  N   1.023   7.531  -23.180  -1.626   0.704   2.279  H10  VHY  30  
VHY  H11  H11  H  0  1  N  N  N   0.137   3.666  -23.792  -3.723   2.245  -1.191  H11  VHY  31  
VHY  H12  H12  H  0  1  N  N  N  -0.138   4.976  -24.991  -3.592   0.583  -1.815  H12  VHY  32  
VHY  H13  H13  H  0  1  N  N  N  -2.493   4.033  -23.386  -5.537  -0.090  -0.431  H13  VHY  33  
VHY  H14  H14  H  0  1  N  N  N  -1.846   2.935  -24.652  -5.667   1.572   0.193  H14  VHY  34  
VHY  H15  H15  H  0  1  N  N  N  -3.652   4.374  -25.548  -7.262   1.192  -1.668  H15  VHY  35  
VHY  H16  H16  H  0  1  N  N  N  -2.727   5.838  -25.072  -6.040   2.408  -2.111  H16  VHY  36  
VHY  H17  H17  H  0  1  N  N  N  -2.080   4.740  -26.338  -5.909   0.747  -2.736  H17  VHY  37  
VHY  H18  H18  H  0  1  N  N  N   3.098   8.000  -21.699  -0.174  -1.267   2.247  H18  VHY  38  
VHY  H19  H19  H  0  1  N  N  N   1.490   8.076  -20.903  -1.545  -1.537   1.145  H19  VHY  39  
VHY  H20  H20  H  0  1  N  N  N   4.127   5.761  -17.697  -0.802  -3.228  -1.429  H20  VHY  40  
VHY  H21  H21  H  0  1  N  N  N   1.733   8.299  -18.070   2.349  -3.279  -1.610  H21  VHY  41  
#   #
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
VHY  C01  C02  SING  N  N   1  
VHY  C02  C03  SING  N  N   2  
VHY  C03  C04  SING  N  N   3  
VHY  C12  C11  SING  N  N   4  
VHY  C04  O05  SING  N  N   5  
VHY  C04  O20  DOUB  N  N   6  
VHY  O05  C06  SING  N  N   7  
VHY  C11  C10  SING  N  N   8  
VHY  C10  C09  SING  N  N   9  
VHY  C06  C07  SING  N  N  10  
VHY  C09  O13  DOUB  N  N  11  
VHY  C09  O08  SING  N  N  12  
VHY  C07  O08  SING  N  N  13  
VHY  C07  C14  SING  N  N  14  
VHY  C14  O15  SING  N  N  15  
VHY  O15  P16  SING  N  N  16  
VHY  P16  O17  DOUB  N  N  17  
VHY  P16  O19  SING  N  N  18  
VHY  P16  O18  SING  N  N  19  
VHY  C01  H1   SING  N  N  20  
VHY  C01  H2   SING  N  N  21  
VHY  C01  H3   SING  N  N  22  
VHY  C02  H4   SING  N  N  23  
VHY  C02  H5   SING  N  N  24  
VHY  C03  H6   SING  N  N  25  
VHY  C03  H7   SING  N  N  26  
VHY  C06  H8   SING  N  N  27  
VHY  C06  H9   SING  N  N  28  
VHY  C07  H10  SING  N  N  29  
VHY  C10  H11  SING  N  N  30  
VHY  C10  H12  SING  N  N  31  
VHY  C11  H13  SING  N  N  32  
VHY  C11  H14  SING  N  N  33  
VHY  C12  H15  SING  N  N  34  
VHY  C12  H16  SING  N  N  35  
VHY  C12  H17  SING  N  N  36  
VHY  C14  H18  SING  N  N  37  
VHY  C14  H19  SING  N  N  38  
VHY  O18  H20  SING  N  N  39  
VHY  O19  H21  SING  N  N  40  
#   #
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
VHY  SMILES            ACDLabs               12.01  "CCCC(OCC(OC(=O)CCC)COP(=O)(O)O)=O"  
VHY  InChI             InChI                 1.03   "InChI=1S/C11H21O8P/c1-3-5-10(12)17-7-9(8-18-20(14,15)16)19-11(13)6-4-2/h9H,3-8H2,1-2H3,(H2,14,15,16)/t9-/m1/s1"  
VHY  InChIKey          InChI                 1.03   RHPFHHIXMKPONY-SECBINFHSA-N  
VHY  SMILES_CANONICAL  CACTVS                3.385  "CCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCC"  
VHY  SMILES            CACTVS                3.385  "CCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCC"  
VHY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC"  
VHY  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCC"  
#   #
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
VHY  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R)-3-(phosphonooxy)propane-1,2-diyl dibutanoate"  
VHY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(2~{R})-2-butanoyloxy-3-phosphonooxy-propyl] butanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VHY  "Create component"  2020-08-13  RCSB  
VHY  "Initial release"   2021-04-28  RCSB  
##
