data_S02
#

_chem_comp.id                                   S02
_chem_comp.name                                 "PHOSPHORIC ACID MONO-[2-(4-{2-[4-(2-HYDROXY-ETHOXY)-CYCLOHEXYLIDENE]-ETHYLIDENE}-CYCLOHEXYLOXY) -ETHYL] ESTER"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H31 O7 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "STILBENEDIETHER NUCLEOTIDE LINKER"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-08-18
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       390.408
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    S02
_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       1CS7
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
S02  P       P     P  0  1  N  N  N  12.929  -5.387  21.371   1.181  -0.030  -7.468  P       S02   1  
S02  O1P     O1P   O  0  1  N  N  N  13.366  -6.495  20.509   2.404   0.684  -7.042  O1P     S02   2  
S02  O2P     O2P   O  0  1  N  N  N  13.333  -5.370  22.780   0.368   0.876  -8.521  O2P     S02   3  
S02  O3P     O3P   O  0  1  N  Y  N  11.359  -5.411  21.382   1.588  -1.424  -8.163  O3P     S02   4  
S02  "O5'"   O5*   O  0  1  N  N  N  13.241  -4.001  20.658   0.255  -0.322  -6.183  "O5'"   S02   5  
S02  "C5'"   C5*   C  0  1  N  N  N  13.093  -3.852  19.235  -0.071   0.946  -5.613  "C5'"   S02   6  
S02  "CA'"   CA*   C  0  1  N  N  N  11.776  -4.211  18.715  -0.955   0.740  -4.381  "CA'"   S02   7  
S02  "OB'"   OB*   O  0  1  N  N  N  10.681  -3.430  19.250  -0.252  -0.048  -3.418  "OB'"   S02   8  
S02  C1A     C1A   C  0  1  N  N  N   9.383  -3.479  18.550  -1.125  -0.205  -2.298  C1A     S02   9  
S02  C6A     C6A   C  0  1  N  N  N   8.251  -2.738  18.791  -0.834  -1.539  -1.610  C6A     S02  10  
S02  C2A     C2A   C  0  1  N  N  N   9.410  -4.431  17.501  -0.901   0.944  -1.314  C2A     S02  11  
S02  C3A     C3A   C  0  1  N  N  N   8.301  -4.618  16.755  -1.895   0.828  -0.159  C3A     S02  12  
S02  C4A     C4A   C  0  1  N  N  R   7.190  -3.903  17.006  -1.769  -0.549   0.452  C4A     S02  13  
S02  C7A     C7A   C  0  1  N  N  N   6.104  -4.175  16.238  -1.604  -0.701   1.762  C7A     S02  14  
S02  C5A     C5A   C  0  1  N  N  N   7.140  -2.914  18.058  -1.831  -1.750  -0.465  C5A     S02  15  
S02  C1B     C1B   C  0  1  N  N  N   1.990  -4.139  13.684   0.105   0.176   6.355  C1B     S02  16  
S02  C6B     C6B   C  0  1  N  N  N   3.073  -4.976  13.617   0.185  -0.957   5.332  C6B     S02  17  
S02  C2B     C2B   C  0  1  N  N  N   1.958  -3.083  14.614  -0.034   1.517   5.633  C2B     S02  18  
S02  C3B     C3B   C  0  1  N  N  N   3.009  -2.890  15.434  -1.355   1.542   4.857  C3B     S02  19  
S02  C4B     C4B   C  0  1  N  N  R   4.067  -3.713  15.367  -1.400   0.335   3.945  C4B     S02  20  
S02  C7B     C7B   C  0  1  N  N  N   5.108  -3.462  16.219  -1.672   0.468   2.652  C7B     S02  21  
S02  C5B     C5B   C  0  1  N  N  N   4.125  -4.806  14.422  -1.127  -1.026   4.545  C5B     S02  22  
S02  "OC'"   OC*   O  0  1  N  N  N   0.812  -4.245  12.818   1.294   0.186   7.148  "OC'"   S02  23  
S02  "CD'"   CD*   C  0  1  N  N  N   0.891  -5.013  11.617   1.051  -0.666   8.268  "CD'"   S02  24  
S02  "C3'"   C3*   C  0  1  N  N  N  -0.330  -5.026  11.082   2.292  -0.701   9.162  "C3'"   S02  25  
S02  "O3'"   O3*   O  0  1  N  N  N  -1.271  -4.944  12.145   2.583   0.619   9.624  "O3'"   S02  26  
S02  HOP2    2HOP  H  0  0  N  N  N  13.050  -4.654  23.337  -0.419   0.374  -8.772  HOP2    S02  27  
S02  HOP3    3HOP  H  0  0  N  N  N  11.076  -4.695  21.939   2.141  -1.205  -8.926  HOP3    S02  28  
S02  "H5'1"  1H5*  H  0  0  N  N  N  13.360  -2.814  18.925  -0.607   1.548  -6.348  "H5'1"  S02  29  
S02  "H5'2"  2H5*  H  0  0  N  N  N  13.887  -4.424  18.702   0.844   1.460  -5.321  "H5'2"  S02  30  
S02  HA1     1HA   H  0  1  N  N  N  11.774  -4.166  17.600  -1.871   0.226  -4.673  HA1     S02  31  
S02  HA2     2HA   H  0  1  N  N  N  11.584  -5.299  18.864  -1.204   1.708  -3.947  HA2     S02  32  
S02  H1A     H1A   H  0  1  N  N  N   8.840  -2.758  19.205  -2.160  -0.192  -2.641  H1A     S02  33  
S02  H6A1    1H6A  H  0  0  N  N  N   7.979  -2.860  19.865   0.180  -1.530  -1.211  H6A1    S02  34  
S02  H6A2    2H6A  H  0  0  N  N  N   8.527  -1.658  18.746  -0.933  -2.350  -2.332  H6A2    S02  35  
S02  H2A1    1H2A  H  0  0  N  N  N  10.262  -4.192  16.822   0.114   0.895  -0.923  H2A1    S02  36  
S02  H2A2    2H2A  H  0  0  N  N  N   9.731  -5.414  17.917  -1.048   1.895  -1.827  H2A2    S02  37  
S02  H3A1    1H3A  H  0  0  N  N  N   8.571  -4.482  15.682  -2.909   0.965  -0.533  H3A1    S02  38  
S02  H3A2    2H3A  H  0  0  N  N  N   8.036  -5.700  16.783  -1.673   1.585   0.592  H3A2    S02  39  
S02  H7A     H7A   H  0  1  N  N  N   6.024  -5.050  15.572  -1.420  -1.682   2.173  H7A     S02  40  
S02  H5A1    1H5A  H  0  0  N  N  N   6.281  -3.136  18.734  -1.565  -2.649   0.090  H5A1    S02  41  
S02  H5A2    2H5A  H  0  0  N  N  N   6.819  -1.935  17.630  -2.838  -1.850  -0.870  H5A2    S02  42  
S02  H1B     H1B   H  0  1  N  N  N   2.498  -5.085  13.386  -0.758   0.020   7.001  H1B     S02  43  
S02  H6B1    1H6B  H  0  0  N  N  N   2.709  -6.022  13.739   1.011  -0.770   4.646  H6B1    S02  44  
S02  H6B2    2H6B  H  0  0  N  N  N   3.440  -4.983  12.564   0.348  -1.902   5.850  H6B2    S02  45  
S02  H2B1    1H2B  H  0  0  N  N  N   1.754  -2.133  14.067  -0.027   2.326   6.363  H2B1    S02  46  
S02  H2B2    2H2B  H  0  0  N  N  N   1.036  -3.182  15.233   0.796   1.645   4.940  H2B2    S02  47  
S02  H3B1    1H3B  H  0  0  N  N  N   3.367  -1.841  15.309  -2.191   1.504   5.555  H3B1    S02  48  
S02  H3B2    2H3B  H  0  0  N  N  N   2.639  -2.874  16.485  -1.413   2.453   4.261  H3B2    S02  49  
S02  H7B     H7B   H  0  1  N  N  N   5.146  -2.627  16.939  -1.944   1.434   2.254  H7B     S02  50  
S02  H5B1    1H5B  H  0  0  N  N  N   4.330  -5.756  14.967  -1.941  -1.301   5.214  H5B1    S02  51  
S02  H5B2    2H5B  H  0  0  N  N  N   5.050  -4.714  13.807  -1.038  -1.765   3.749  H5B2    S02  52  
S02  "HD'1"  1HD*  H  0  0  N  N  N   1.673  -4.646  10.913   0.828  -1.674   7.916  "HD'1"  S02  53  
S02  "HD'2"  2HD*  H  0  0  N  N  N   1.310  -6.033  11.776   0.203  -0.285   8.838  "HD'2"  S02  54  
S02  "H3'1"  1H3*  H  0  0  N  N  N  -0.474  -4.230  10.314   3.139  -1.082   8.593  "H3'1"  S02  55  
S02  "H3'2"  2H3*  H  0  0  N  N  N  -0.502  -5.905  10.418   2.106  -1.352  10.017  "H3'2"  S02  56  
S02  "HO3'"  HO3*  H  0  0  N  N  N  -2.141  -4.953  11.763   3.370   0.553  10.182  "HO3'"  S02  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
S02  P      O1P     DOUB  N  N   1  
S02  P      O2P     SING  N  N   2  
S02  P      O3P     SING  N  N   3  
S02  P      "O5'"   SING  N  N   4  
S02  O2P    HOP2    SING  N  N   5  
S02  O3P    HOP3    SING  N  N   6  
S02  "O5'"  "C5'"   SING  N  N   7  
S02  "C5'"  "CA'"   SING  N  N   8  
S02  "C5'"  "H5'1"  SING  N  N   9  
S02  "C5'"  "H5'2"  SING  N  N  10  
S02  "CA'"  "OB'"   SING  N  N  11  
S02  "CA'"  HA1     SING  N  N  12  
S02  "CA'"  HA2     SING  N  N  13  
S02  "OB'"  C1A     SING  N  N  14  
S02  C1A    C6A     SING  N  N  15  
S02  C1A    C2A     SING  N  N  16  
S02  C1A    H1A     SING  N  N  17  
S02  C6A    C5A     SING  N  N  18  
S02  C6A    H6A1    SING  N  N  19  
S02  C6A    H6A2    SING  N  N  20  
S02  C2A    C3A     SING  N  N  21  
S02  C2A    H2A1    SING  N  N  22  
S02  C2A    H2A2    SING  N  N  23  
S02  C3A    C4A     SING  N  N  24  
S02  C3A    H3A1    SING  N  N  25  
S02  C3A    H3A2    SING  N  N  26  
S02  C4A    C7A     DOUB  N  N  27  
S02  C4A    C5A     SING  N  N  28  
S02  C7A    C7B     SING  N  N  29  
S02  C7A    H7A     SING  N  N  30  
S02  C5A    H5A1    SING  N  N  31  
S02  C5A    H5A2    SING  N  N  32  
S02  C1B    C6B     SING  N  N  33  
S02  C1B    C2B     SING  N  N  34  
S02  C1B    "OC'"   SING  N  N  35  
S02  C1B    H1B     SING  N  N  36  
S02  C6B    C5B     SING  N  N  37  
S02  C6B    H6B1    SING  N  N  38  
S02  C6B    H6B2    SING  N  N  39  
S02  C2B    C3B     SING  N  N  40  
S02  C2B    H2B1    SING  N  N  41  
S02  C2B    H2B2    SING  N  N  42  
S02  C3B    C4B     SING  N  N  43  
S02  C3B    H3B1    SING  N  N  44  
S02  C3B    H3B2    SING  N  N  45  
S02  C4B    C7B     DOUB  N  N  46  
S02  C4B    C5B     SING  N  N  47  
S02  C7B    H7B     SING  N  N  48  
S02  C5B    H5B1    SING  N  N  49  
S02  C5B    H5B2    SING  N  N  50  
S02  "OC'"  "CD'"   SING  N  N  51  
S02  "CD'"  "C3'"   SING  N  N  52  
S02  "CD'"  "HD'1"  SING  N  N  53  
S02  "CD'"  "HD'2"  SING  N  N  54  
S02  "C3'"  "O3'"   SING  N  N  55  
S02  "C3'"  "H3'1"  SING  N  N  56  
S02  "C3'"  "H3'2"  SING  N  N  57  
S02  "O3'"  "HO3'"  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
S02  SMILES            ACDLabs               10.04  "O=P(O)(O)OCCOC2CC/C(=C/C=C1\CCC(OCCO)CC1)CC2"  
S02  SMILES_CANONICAL  CACTVS                3.341  "OCCO[CH]1CC[C@@](CC1)=[CH][CH]=[C@@]2CC[CH](CC2)OCCO[P](O)(O)=O"  
S02  SMILES            CACTVS                3.341  "OCCO[CH]1CC[C](CC1)=[CH][CH]=[C]2CC[CH](CC2)OCCO[P](O)(O)=O"  
S02  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C1CC(=CC=C2CCC(CC2)OCCOP(=O)(O)O)CCC1OCCO"  
S02  SMILES            "OpenEye OEToolkits"  1.5.0  "C1CC(=CC=C2CCC(CC2)OCCOP(=O)(O)O)CCC1OCCO"  
S02  InChI             InChI                 1.03   "InChI=1S/C18H31O7P/c19-11-12-23-17-7-3-15(4-8-17)1-2-16-5-9-18(10-6-16)24-13-14-25-26(20,21)22/h1-2,17-19H,3-14H2,(H2,20,21,22)/b15-1-,16-2-/t17-,18-/m1/s1"  
S02  InChIKey          InChI                 1.03   OZTBGMTXOWWCDF-SEQCRYNPSA-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
S02  "SYSTEMATIC NAME"  ACDLabs               10.04  "2-{[(1R,4Z)-4-{(2Z)-2-[(4R)-4-(2-hydroxyethoxy)cyclohexylidene]ethylidene}cyclohexyl]oxy}ethyl dihydrogen phosphate"  
S02  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[4-[2-[4-(2-hydroxyethoxy)cyclohexylidene]ethylidene]cyclohexyl]oxyethyl dihydrogen phosphate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
S02  "Create component"   1999-08-18  EBI   
S02  "Modify descriptor"  2011-06-04  RCSB  
S02  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     S02
_pdbx_chem_comp_synonyms.name        "STILBENEDIETHER NUCLEOTIDE LINKER"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
