data_MFJ
#

_chem_comp.id                                   MFJ
_chem_comp.name                                 "[(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H29 O4 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-29
_chem_comp.pdbx_modified_date                   2019-08-30
_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                       400.448
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MFJ
_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       6OF5
_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
MFJ  CAE  C1   C  0  1  Y  N  N  -73.680  34.335  -45.701   4.503   3.677  -1.024  CAE  MFJ   1  
MFJ  CAF  C2   C  0  1  Y  N  N  -74.167  34.012  -44.445   3.214   3.200  -1.252  CAF  MFJ   2  
MFJ  CAG  C3   C  0  1  Y  N  N  -69.143  33.738  -44.150   5.775  -0.592   0.718  CAG  MFJ   3  
MFJ  CAH  C4   C  0  1  Y  N  N  -69.606  33.437  -42.896   4.486  -1.069   0.490  CAH  MFJ   4  
MFJ  CAI  C5   C  0  1  Y  N  N  -72.311  34.345  -45.920   5.462   2.876  -0.484  CAI  MFJ   5  
MFJ  CAJ  C6   C  0  1  Y  N  N  -70.090  34.053  -45.086   6.113   0.689   0.408  CAJ  MFJ   6  
MFJ  CAK  C7   C  0  1  Y  N  N  -73.314  33.709  -43.401   2.874   1.920  -0.937  CAK  MFJ   7  
MFJ  CAQ  C8   C  0  1  N  N  N  -68.949  32.729  -47.528  -8.774  -2.308   0.106  CAQ  MFJ   8  
MFJ  CAR  C9   C  0  1  N  N  N  -67.725  33.595  -47.589  -8.518  -1.130  -0.836  CAR  MFJ   9  
MFJ  CAS  C10  C  0  1  N  N  N  -67.542  34.847  -46.791  -7.083  -0.633  -0.654  CAS  MFJ  10  
MFJ  CAT  C11  C  0  1  N  N  N  -68.458  36.019  -47.034  -6.831   0.527  -1.582  CAT  MFJ  11  
MFJ  CAU  C12  C  0  1  N  N  N  -68.717  37.018  -45.925  -6.350   1.651  -1.111  CAU  MFJ  12  
MFJ  CAV  C13  C  0  1  N  N  N  -68.048  36.865  -44.583  -5.859   1.722   0.313  CAV  MFJ  13  
MFJ  CAW  C14  C  0  1  N  N  N  -68.933  36.857  -43.357  -4.417   2.231   0.330  CAW  MFJ  14  
MFJ  CAX  C15  C  0  1  N  N  N  -69.408  38.196  -42.880  -3.926   2.302   1.753  CAX  MFJ  15  
MFJ  CAY  C16  C  0  1  N  N  N  -70.352  38.371  -41.720  -2.826   1.648   2.110  CAY  MFJ  16  
MFJ  CAZ  C17  C  0  1  N  N  N  -70.930  37.214  -40.969  -2.008   0.973   1.090  CAZ  MFJ  17  
MFJ  CBA  C18  C  0  1  N  N  N  -71.834  36.231  -41.620  -0.973   0.226   1.457  CBA  MFJ  18  
MFJ  CBB  C19  C  0  1  N  N  N  -72.332  35.079  -40.793  -0.135  -0.466   0.413  CBB  MFJ  19  
MFJ  CBD  C20  C  0  1  Y  N  N  -70.938  33.378  -42.577   3.524  -0.264  -0.039  CBD  MFJ  20  
MFJ  CBE  C21  C  0  1  Y  N  N  -71.458  34.022  -44.846   5.150   1.546  -0.151  CBE  MFJ  21  
MFJ  CBF  C22  C  0  1  Y  N  N  -71.906  33.694  -43.612   3.836   1.064  -0.372  CBF  MFJ  22  
MFJ  CBG  C23  C  0  1  N  N  R  -71.300  32.990  -41.168   2.136  -0.800  -0.278  CBG  MFJ  23  
MFJ  OAB  O1   O  0  1  N  N  N  -68.718  32.023  -40.853   2.345  -3.044   1.216  OAB  MFJ  24  
MFJ  OAC  O2   O  0  1  N  N  N  -70.074  32.247  -38.931   0.772  -3.205  -0.752  OAC  MFJ  25  
MFJ  OAD  O3   O  0  1  N  N  N  -70.346  30.320  -40.281   3.381  -3.182  -1.082  OAD  MFJ  26  
MFJ  OBC  O4   O  0  1  N  N  N  -71.461  34.098  -40.397   1.250  -0.288   0.719  OBC  MFJ  27  
MFJ  PBH  P1   P  0  1  N  N  N  -70.099  31.871  -40.359   2.163  -2.620  -0.191  PBH  MFJ  28  
MFJ  H1   H1   H  0  1  N  N  N  -74.361  34.577  -46.503   4.746   4.697  -1.283  H1   MFJ  29  
MFJ  H2   H2   H  0  1  N  N  N  -75.234  33.997  -44.279   2.473   3.855  -1.685  H2   MFJ  30  
MFJ  H3   H3   H  0  1  N  N  N  -68.089  33.727  -44.386   6.520  -1.252   1.139  H3   MFJ  31  
MFJ  H4   H4   H  0  1  N  N  N  -68.884  33.236  -42.118   4.246  -2.093   0.737  H4   MFJ  32  
MFJ  H5   H5   H  0  1  N  N  N  -71.908  34.594  -46.890   6.457   3.259  -0.313  H5   MFJ  33  
MFJ  H6   H6   H  0  1  N  N  N  -69.754  34.343  -46.070   7.116   1.046   0.590  H6   MFJ  34  
MFJ  H7   H7   H  0  1  N  N  N  -73.716  33.483  -42.424   1.871   1.564  -1.118  H7   MFJ  35  
MFJ  H8   H8   H  0  1  N  N  N  -68.828  31.874  -48.210  -8.078  -3.115  -0.124  H8   MFJ  36  
MFJ  H9   H9   H  0  1  N  N  N  -69.087  32.361  -46.500  -8.628  -1.986   1.138  H9   MFJ  37  
MFJ  H10  H10  H  0  1  N  N  N  -69.829  33.316  -47.829  -9.796  -2.662  -0.023  H10  MFJ  38  
MFJ  H11  H11  H  0  1  N  N  N  -66.884  32.941  -47.314  -8.664  -1.451  -1.867  H11  MFJ  39  
MFJ  H12  H12  H  0  1  N  N  N  -67.626  33.896  -48.642  -9.214  -0.323  -0.605  H12  MFJ  40  
MFJ  H13  H13  H  0  1  N  N  N  -67.649  34.571  -45.732  -6.937  -0.312   0.377  H13  MFJ  41  
MFJ  H14  H14  H  0  1  N  N  N  -66.516  35.198  -46.976  -6.387  -1.440  -0.885  H14  MFJ  42  
MFJ  H15  H15  H  0  1  N  N  N  -68.929  36.146  -47.997  -7.048   0.433  -2.636  H15  MFJ  43  
MFJ  H16  H16  H  0  1  N  N  N  -69.387  37.847  -46.097  -6.305   2.526  -1.742  H16  MFJ  44  
MFJ  H17  H17  H  0  1  N  N  N  -67.496  35.914  -44.597  -6.492   2.404   0.881  H17  MFJ  45  
MFJ  H18  H18  H  0  1  N  N  N  -67.339  37.699  -44.472  -5.900   0.729   0.761  H18  MFJ  46  
MFJ  H19  H19  H  0  1  N  N  N  -69.820  36.248  -43.586  -3.784   1.549  -0.239  H19  MFJ  47  
MFJ  H20  H20  H  0  1  N  N  N  -68.368  36.389  -42.537  -4.376   3.224  -0.119  H20  MFJ  48  
MFJ  H21  H21  H  0  1  N  N  N  -69.056  39.079  -43.393  -4.469   2.885   2.483  H21  MFJ  49  
MFJ  H22  H22  H  0  1  N  N  N  -70.623  39.372  -41.418  -2.533   1.612   3.149  H22  MFJ  50  
MFJ  H23  H23  H  0  1  N  N  N  -70.684  37.090  -39.925  -2.249   1.086   0.044  H23  MFJ  51  
MFJ  H24  H24  H  0  1  N  N  N  -72.124  36.341  -42.655  -0.732   0.113   2.504  H24  MFJ  52  
MFJ  H25  H25  H  0  1  N  N  N  -72.766  35.508  -39.878  -0.371  -1.530   0.403  H25  MFJ  53  
MFJ  H26  H26  H  0  1  N  N  N  -73.123  34.586  -41.377  -0.348  -0.037  -0.566  H26  MFJ  54  
MFJ  H27  H27  H  0  1  N  N  N  -72.238  32.416  -41.203   1.791  -0.488  -1.265  H27  MFJ  55  
MFJ  H28  H28  H  0  1  N  N  N  -69.190  32.491  -38.683  -0.006  -2.910  -0.260  H28  MFJ  56  
MFJ  H29  H29  H  0  1  N  N  N  -69.565  29.860  -40.564   4.251  -2.870  -0.800  H29  MFJ  57  
#   #
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
MFJ  CAR  CAQ  SING  N  N   1  
MFJ  CAR  CAS  SING  N  N   2  
MFJ  CAT  CAS  SING  N  N   3  
MFJ  CAT  CAU  DOUB  N  Z   4  
MFJ  CAU  CAV  SING  N  N   5  
MFJ  CAI  CAE  DOUB  Y  N   6  
MFJ  CAI  CBE  SING  Y  N   7  
MFJ  CAE  CAF  SING  Y  N   8  
MFJ  CAJ  CBE  DOUB  Y  N   9  
MFJ  CAJ  CAG  SING  Y  N  10  
MFJ  CBE  CBF  SING  Y  N  11  
MFJ  CAV  CAW  SING  N  N  12  
MFJ  CAF  CAK  DOUB  Y  N  13  
MFJ  CAG  CAH  DOUB  Y  N  14  
MFJ  CBF  CAK  SING  Y  N  15  
MFJ  CBF  CBD  DOUB  Y  N  16  
MFJ  CAW  CAX  SING  N  N  17  
MFJ  CAH  CBD  SING  Y  N  18  
MFJ  CAX  CAY  DOUB  N  Z  19  
MFJ  CBD  CBG  SING  N  N  20  
MFJ  CAY  CAZ  SING  N  N  21  
MFJ  CBA  CAZ  DOUB  N  E  22  
MFJ  CBA  CBB  SING  N  N  23  
MFJ  CBG  OBC  SING  N  N  24  
MFJ  CBG  PBH  SING  N  N  25  
MFJ  OAB  PBH  DOUB  N  N  26  
MFJ  CBB  OBC  SING  N  N  27  
MFJ  PBH  OAD  SING  N  N  28  
MFJ  PBH  OAC  SING  N  N  29  
MFJ  CAE  H1   SING  N  N  30  
MFJ  CAF  H2   SING  N  N  31  
MFJ  CAG  H3   SING  N  N  32  
MFJ  CAH  H4   SING  N  N  33  
MFJ  CAI  H5   SING  N  N  34  
MFJ  CAJ  H6   SING  N  N  35  
MFJ  CAK  H7   SING  N  N  36  
MFJ  CAQ  H8   SING  N  N  37  
MFJ  CAQ  H9   SING  N  N  38  
MFJ  CAQ  H10  SING  N  N  39  
MFJ  CAR  H11  SING  N  N  40  
MFJ  CAR  H12  SING  N  N  41  
MFJ  CAS  H13  SING  N  N  42  
MFJ  CAS  H14  SING  N  N  43  
MFJ  CAT  H15  SING  N  N  44  
MFJ  CAU  H16  SING  N  N  45  
MFJ  CAV  H17  SING  N  N  46  
MFJ  CAV  H18  SING  N  N  47  
MFJ  CAW  H19  SING  N  N  48  
MFJ  CAW  H20  SING  N  N  49  
MFJ  CAX  H21  SING  N  N  50  
MFJ  CAY  H22  SING  N  N  51  
MFJ  CAZ  H23  SING  N  N  52  
MFJ  CBA  H24  SING  N  N  53  
MFJ  CBB  H25  SING  N  N  54  
MFJ  CBB  H26  SING  N  N  55  
MFJ  CBG  H27  SING  N  N  56  
MFJ  OAC  H28  SING  N  N  57  
MFJ  OAD  H29  SING  N  N  58  
#   #
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
MFJ  SMILES            ACDLabs               12.01  "c1ccc2c(cccc2c1)C(OCC=[C@H]/C=C\CC/C=C\CCC)P(=O)(O)O"  
MFJ  InChI             InChI                 1.03   "InChI=1S/C23H29O4P/c1-2-3-4-5-6-7-8-9-10-13-19-27-23(28(24,25)26)22-18-14-16-20-15-11-12-17-21(20)22/h4-5,8-18,23H,2-3,6-7,19H2,1H3,(H2,24,25,26)/b5-4-,9-8-,13-10+/t23-/m1/s1"  
MFJ  InChIKey          InChI                 1.03   NQBCLJOVYMZXNE-MNTXUOLASA-N  
MFJ  SMILES_CANONICAL  CACTVS                3.385  "CCC\C=C/CC\C=C/C=C/CO[C@@H](c1cccc2ccccc12)[P](O)(O)=O"  
MFJ  SMILES            CACTVS                3.385  "CCCC=CCCC=CC=CCO[CH](c1cccc2ccccc12)[P](O)(O)=O"  
MFJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC/C=C\CC/C=C\C=C\CO[C@@H](c1cccc2c1cccc2)P(=O)(O)O"  
MFJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCC=CCCC=CC=CCOC(c1cccc2c1cccc2)P(=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
MFJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "[(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid"  
MFJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(~{R})-[(2~{E},4~{Z},8~{Z})-dodeca-2,4,8-trienoxy]-naphthalen-1-yl-methyl]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
MFJ  "Create component"  2019-03-29  RCSB  
MFJ  "Initial release"   2019-09-04  RCSB  
##
