data_FHP
#

_chem_comp.id                                   FHP
_chem_comp.name                                 "1-HYDROXY-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENE PHOSPHONIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H27 O4 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "FARNESYL HYDROXYPHOSPHONATE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       302.346
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FHP
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       5EAT
_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
FHP  C1    C1    C  0  1  N  N  R  108.025  40.315  49.769   0.977   0.232  -3.741  C1    FHP   1  
FHP  C2    C2    C  0  1  N  N  N  108.690  38.930  49.523   1.002   0.303  -2.236  C2    FHP   2  
FHP  C3    C3    C  0  1  N  N  N  109.069  38.562  48.285   1.560  -0.659  -1.544  C3    FHP   3  
FHP  C4    C4    C  0  1  N  N  N  109.443  37.123  48.011   1.435  -0.677  -0.043  C4    FHP   4  
FHP  C5    C5    C  0  1  N  N  N  110.870  36.593  48.349   0.184  -1.462   0.355  C5    FHP   5  
FHP  C6    C6    C  0  1  N  N  N  112.049  37.566  48.069   0.059  -1.481   1.857  C6    FHP   6  
FHP  C7    C7    C  0  1  N  N  N  112.320  38.019  46.829  -1.042  -1.061   2.428  C7    FHP   7  
FHP  C8    C8    C  0  1  N  N  N  113.476  38.969  46.623  -1.123  -0.968   3.930  C8    FHP   8  
FHP  C9    C9    C  0  1  N  N  N  113.227  40.333  47.247  -0.665   0.420   4.380  C9    FHP   9  
FHP  C10   C10   C  0  1  N  N  N  113.089  40.275  48.776  -0.746   0.513   5.882  C10   FHP  10  
FHP  C11   C11   C  0  1  N  N  N  112.157  41.010  49.392   0.309   0.859   6.575  C11   FHP  11  
FHP  C12   C12   C  0  1  N  N  N  112.037  40.934  50.893   0.262   0.838   8.081  C12   FHP  12  
FHP  C13   C13   C  0  1  N  N  N  111.421  42.067  48.641   1.572   1.277   5.867  C13   FHP  13  
FHP  C14   C14   C  0  1  N  N  N  111.753  37.299  45.656  -2.227  -0.672   1.583  C14   FHP  14  
FHP  C15   C15   C  0  1  N  N  N  108.853  39.500  47.137   2.325  -1.748  -2.250  C15   FHP  15  
FHP  O1    O1    O  0  1  N  N  N  108.952  41.335  50.186   1.809   1.261  -4.280  O1    FHP  16  
FHP  O1A   O1A   O  0  1  N  N  N  106.467  39.079  51.657  -1.232   1.783  -3.891  O1A   FHP  17  
FHP  O2A   O2A   O  0  1  N  N  N  106.738  41.560  51.467  -0.758   0.387  -5.940  O2A   FHP  18  
FHP  O3A   O3A   O  0  1  N  N  N  105.506  40.292  49.674  -1.669  -0.696  -3.724  O3A   FHP  19  
FHP  PA    PA    P  0  1  N  N  N  106.514  40.269  50.769  -0.731   0.462  -4.332  PA    FHP  20  
FHP  H1    H1    H  0  1  N  N  N  107.673  40.622  48.756   1.346  -0.740  -4.065  H1    FHP  21  
FHP  H2    H2    H  0  1  N  N  N  108.907  38.155  50.278   0.561   1.148  -1.728  H2    FHP  22  
FHP  H41   1H4   H  0  1  N  N  N  108.698  36.467  48.519   1.356   0.344   0.327  H41   FHP  23  
FHP  H42   2H4   H  0  1  N  N  N  109.237  36.908  46.936   2.315  -1.153   0.388  H42   FHP  24  
FHP  H51   1H5   H  0  1  N  N  N  110.904  36.255  49.411   0.263  -2.484  -0.015  H51   FHP  25  
FHP  H52   2H5   H  0  1  N  N  N  111.046  35.625  47.823  -0.696  -0.986  -0.076  H52   FHP  26  
FHP  H6    H6    H  0  1  N  N  N  112.754  37.969  48.814   0.878  -1.840   2.462  H6    FHP  27  
FHP  H81   1H8   H  0  1  N  N  N  114.430  38.526  46.993  -0.480  -1.726   4.376  H81   FHP  28  
FHP  H82   2H8   H  0  1  N  N  N  113.730  39.063  45.541  -2.153  -1.131   4.248  H82   FHP  29  
FHP  H91   1H9   H  0  1  N  N  N  114.017  41.059  46.945  -1.308   1.178   3.933  H91   FHP  30  
FHP  H92   2H9   H  0  1  N  N  N  112.340  40.826  46.785   0.364   0.583   4.061  H92   FHP  31  
FHP  H10   H10   H  0  1  N  N  N  113.694  39.670  49.472  -1.676   0.295   6.387  H10   FHP  32  
FHP  H121  1H12  H  0  0  N  N  N  111.259  41.546  51.406   1.226   1.154   8.479  H121  FHP  33  
FHP  H122  2H12  H  0  0  N  N  N  111.904  39.867  51.188  -0.515   1.517   8.430  H122  FHP  34  
FHP  H123  3H12  H  0  0  N  N  N  113.030  41.163  51.344   0.041  -0.172   8.424  H123  FHP  35  
FHP  H131  1H13  H  0  0  N  N  N  110.643  42.679  49.154   1.349   2.093   5.178  H131  FHP  36  
FHP  H132  2H13  H  0  0  N  N  N  112.167  42.757  48.182   2.306   1.612   6.600  H132  FHP  37  
FHP  H133  3H13  H  0  0  N  N  N  110.962  41.601  47.737   1.973   0.431   5.310  H133  FHP  38  
FHP  H141  1H14  H  0  0  N  N  N  111.977  37.673  44.630  -2.492  -1.500   0.925  H141  FHP  39  
FHP  H142  2H14  H  0  0  N  N  N  112.047  36.225  45.717  -3.073  -0.437   2.230  H142  FHP  40  
FHP  H143  3H14  H  0  0  N  N  N  110.646  37.229  45.778  -1.975   0.201   0.983  H143  FHP  41  
FHP  H151  1H15  H  0  0  N  N  N  109.167  39.195  46.111   2.393  -1.514  -3.313  H151  FHP  42  
FHP  H152  2H15  H  0  0  N  N  N  107.775  39.785  47.108   3.328  -1.819  -1.829  H152  FHP  43  
FHP  H153  3H15  H  0  0  N  N  N  109.333  40.476  47.380   1.808  -2.699  -2.120  H153  FHP  44  
FHP  HO1   HO1   H  0  1  N  N  N  108.546  42.180  50.336   1.449   2.103  -3.970  HO1   FHP  45  
FHP  HOA2  2HOA  H  0  0  N  N  N  105.946  41.535  51.991  -1.678   0.512  -6.210  HOA2  FHP  46  
FHP  HOA3  3HOA  H  0  0  N  N  N  104.714  40.267  50.198  -1.309  -1.538  -4.034  HOA3  FHP  47  
#   #
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
FHP  C1   C2    SING  N  N   1  
FHP  C1   O1    SING  N  N   2  
FHP  C1   PA    SING  N  N   3  
FHP  C1   H1    SING  N  N   4  
FHP  C2   C3    DOUB  N  E   5  
FHP  C2   H2    SING  N  N   6  
FHP  C3   C4    SING  N  N   7  
FHP  C3   C15   SING  N  N   8  
FHP  C4   C5    SING  N  N   9  
FHP  C4   H41   SING  N  N  10  
FHP  C4   H42   SING  N  N  11  
FHP  C5   C6    SING  N  N  12  
FHP  C5   H51   SING  N  N  13  
FHP  C5   H52   SING  N  N  14  
FHP  C6   C7    DOUB  N  E  15  
FHP  C6   H6    SING  N  N  16  
FHP  C7   C8    SING  N  N  17  
FHP  C7   C14   SING  N  N  18  
FHP  C8   C9    SING  N  N  19  
FHP  C8   H81   SING  N  N  20  
FHP  C8   H82   SING  N  N  21  
FHP  C9   C10   SING  N  N  22  
FHP  C9   H91   SING  N  N  23  
FHP  C9   H92   SING  N  N  24  
FHP  C10  C11   DOUB  N  N  25  
FHP  C10  H10   SING  N  N  26  
FHP  C11  C12   SING  N  N  27  
FHP  C11  C13   SING  N  N  28  
FHP  C12  H121  SING  N  N  29  
FHP  C12  H122  SING  N  N  30  
FHP  C12  H123  SING  N  N  31  
FHP  C13  H131  SING  N  N  32  
FHP  C13  H132  SING  N  N  33  
FHP  C13  H133  SING  N  N  34  
FHP  C14  H141  SING  N  N  35  
FHP  C14  H142  SING  N  N  36  
FHP  C14  H143  SING  N  N  37  
FHP  C15  H151  SING  N  N  38  
FHP  C15  H152  SING  N  N  39  
FHP  C15  H153  SING  N  N  40  
FHP  O1   HO1   SING  N  N  41  
FHP  O1A  PA    DOUB  N  N  42  
FHP  O2A  PA    SING  N  N  43  
FHP  O2A  HOA2  SING  N  N  44  
FHP  O3A  PA    SING  N  N  45  
FHP  O3A  HOA3  SING  N  N  46  
#   #
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
FHP  SMILES            ACDLabs               10.04  "O=P(O)(O)C(O)/C=C(/CC\C=C(/C)CC\C=C(/C)C)C"  
FHP  SMILES_CANONICAL  CACTVS                3.341  "CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H](O)[P](O)(O)=O"  
FHP  SMILES            CACTVS                3.341  "CC(C)=CCCC(C)=CCCC(C)=C[CH](O)[P](O)(O)=O"  
FHP  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC(=CCC/C(=C/CC/C(=C/[C@H](O)P(=O)(O)O)/C)/C)C"  
FHP  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(=CCCC(=CCCC(=CC(O)P(=O)(O)O)C)C)C"  
FHP  InChI             InChI                 1.03   "InChI=1S/C15H27O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h7,9,11,15-16H,5-6,8,10H2,1-4H3,(H2,17,18,19)/b13-9+,14-11+/t15-/m1/s1"  
FHP  InChIKey          InChI                 1.03   MONZTFSZTWQCKH-UBHHKXJDSA-N  
#   #
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
FHP  "SYSTEMATIC NAME"  ACDLabs               10.04  "[(1R,2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]phosphonic acid"  
FHP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "[(1R,2E,6E)-1-hydroxy-3,7,11-trimethyl-dodeca-2,6,10-trienyl]phosphonic 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
FHP  "Create component"   1999-07-08  RCSB  
FHP  "Modify descriptor"  2011-06-04  RCSB  
FHP  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     FHP
_pdbx_chem_comp_synonyms.name        "FARNESYL HYDROXYPHOSPHONATE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
