data_MGM
#

_chem_comp.id                                   MGM
_chem_comp.name                                 "2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H37 N O7 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3-AZAGERANYLGERANYL DIPHOSPHATE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2002-11-20
_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                       453.447
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MGM
_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       1N4Q
_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
MGM  C20   C20   C  0  1  N  N  N  34.937  83.813  65.253  -2.682   1.595  -10.824  C20   MGM   1  
MGM  C19   C19   C  0  1  N  N  N  35.392  85.013  67.420  -2.331   2.227   -8.316  C19   MGM   2  
MGM  C18   C18   C  0  1  N  N  N  35.510  85.024  65.918  -1.915   1.445   -9.535  C18   MGM   3  
MGM  C17   C17   C  0  1  N  N  N  36.063  86.007  65.209  -0.886   0.636   -9.476  C17   MGM   4  
MGM  C16   C16   C  0  1  N  N  N  36.687  87.256  65.754  -0.238   0.339   -8.148  C16   MGM   5  
MGM  C14   C14   C  0  1  N  N  N  35.403  88.333  62.776   2.061  -1.565   -6.553  C14   MGM   6  
MGM  C13   C13   C  0  1  N  N  N  35.928  88.923  64.073   0.560  -1.471   -6.654  C13   MGM   7  
MGM  C15   C15   C  0  1  N  N  N  37.130  88.173  64.641  -0.088  -1.174   -7.981  C15   MGM   8  
MGM  C12   C12   C  0  1  N  N  N  35.372  90.010  64.690  -0.179  -1.647   -5.588  C12   MGM   9  
MGM  C11   C11   C  0  1  N  N  N  34.165  90.770  64.180   0.468  -1.777   -4.234  C11   MGM  10  
MGM  C9    C9    C  0  1  N  N  N  33.771  91.952  65.069  -0.193  -0.803   -3.257  C9    MGM  11  
MGM  C8    C8    C  0  1  N  N  N  32.548  92.705  64.597   0.454  -0.932   -1.902  C8    MGM  12  
MGM  C10   C10   C  0  1  N  N  N  31.459  92.753  65.647  -0.089  -1.915   -0.897  C10   MGM  13  
MGM  C7    C7    C  0  1  N  N  N  32.435  93.272  63.358   1.490  -0.190   -1.598  C7    MGM  14  
MGM  C6    C6    C  0  1  N  N  N  31.213  94.025  62.850   2.259  -0.454   -0.329  C6    MGM  15  
MGM  C5    C5    C  0  1  N  N  N  30.307  93.127  61.984   2.137   0.754    0.601  C5    MGM  16  
MGM  N3    N3    N  0  1  N  N  N  29.159  93.799  61.356   2.886   0.497    1.838  N3    MGM  17  
MGM  C4    C4    C  0  1  N  N  N  27.871  93.317  61.867   4.305   0.429    1.465  C4    MGM  18  
MGM  C2    C2    C  0  1  N  N  N  29.332  94.837  60.311   2.728   1.689    2.682  C2    MGM  19  
MGM  C1    C1    C  0  1  N  N  N  28.274  95.634  59.545   1.367   1.645    3.378  C1    MGM  20  
MGM  O1    O1    O  0  1  N  N  N  26.940  95.237  59.834   1.319   0.522    4.260  O1    MGM  21  
MGM  PA    PA    P  0  1  N  N  S  26.003  96.221  60.699  -0.132   0.537    4.955  PA    MGM  22  
MGM  O1A   O1A   O  0  1  N  N  N  25.878  97.581  60.070  -0.323   1.912    5.770  O1A   MGM  23  
MGM  O3A   O3A   O  0  1  N  N  N  26.631  96.265  62.189  -0.255  -0.708    5.968  O3A   MGM  24  
MGM  O2A   O2A   O  0  1  N  N  N  24.631  95.495  60.840  -1.178   0.431    3.914  O2A   MGM  25  
MGM  PB    PB    P  0  1  N  N  N  26.192  97.006  63.529  -1.723  -0.631    6.624  PB    MGM  26  
MGM  O1B   O1B   O  0  1  N  N  N  24.939  97.804  63.362  -1.916  -1.854    7.653  O1B   MGM  27  
MGM  O2B   O2B   O  0  1  N  N  N  27.398  97.879  63.936  -1.888   0.763    7.411  O2B   MGM  28  
MGM  O3B   O3B   O  0  1  N  N  N  26.034  95.876  64.567  -2.745  -0.719    5.557  O3B   MGM  29  
MGM  H201  1H20  H  0  0  N  N  N  35.024  83.821  64.141  -3.497   2.305  -10.681  H201  MGM  30  
MGM  H202  2H20  H  0  0  N  N  N  35.388  82.884  65.674  -2.014   1.960  -11.604  H202  MGM  31  
MGM  H203  3H20  H  0  0  N  N  N  33.876  83.662  65.561  -3.090   0.628  -11.118  H203  MGM  32  
MGM  H191  1H19  H  0  0  N  N  N  35.819  85.915  67.915  -1.618   2.049   -7.510  H191  MGM  33  
MGM  H192  2H19  H  0  0  N  N  N  34.331  84.862  67.728  -2.352   3.290   -8.555  H192  MGM  34  
MGM  H193  3H19  H  0  0  N  N  N  35.843  84.084  67.841  -3.323   1.906   -8.000  H193  MGM  35  
MGM  H17   H17   H  0  1  N  N  N  36.002  85.778  64.131  -0.503   0.182  -10.377  H17   MGM  36  
MGM  H161  1H16  H  0  0  N  N  N  36.007  87.776  66.468  -0.858   0.733   -7.344  H161  MGM  37  
MGM  H162  2H16  H  0  0  N  N  N  37.524  87.025  66.453   0.745   0.808   -8.111  H162  MGM  38  
MGM  H141  1H14  H  0  0  N  N  N  34.525  88.880  62.361   2.338  -1.890   -5.550  H141  MGM  39  
MGM  H142  2H14  H  0  0  N  N  N  36.217  88.260  62.017   2.430  -2.285   -7.284  H142  MGM  40  
MGM  H143  3H14  H  0  0  N  N  N  35.169  87.250  62.901   2.501  -0.587   -6.752  H143  MGM  41  
MGM  H151  1H15  H  0  0  N  N  N  37.939  88.866  64.968   0.533  -1.568   -8.786  H151  MGM  42  
MGM  H152  2H15  H  0  0  N  N  N  37.694  87.627  63.849  -1.071  -1.642   -8.018  H152  MGM  43  
MGM  H12   H12   H  0  1  N  N  N  35.907  90.278  65.616  -1.254  -1.700   -5.680  H12   MGM  44  
MGM  H111  1H11  H  0  0  N  N  N  34.322  91.102  63.127   1.530  -1.544   -4.315  H111  MGM  45  
MGM  H112  2H11  H  0  0  N  N  N  33.299  90.083  64.029   0.346  -2.797   -3.868  H112  MGM  46  
MGM  HC91  1HC9  H  0  0  N  N  N  33.639  91.618  66.124  -1.255  -1.035   -3.175  HC91  MGM  47  
MGM  HC92  2HC9  H  0  0  N  N  N  34.632  92.648  65.195  -0.071   0.216   -3.622  HC92  MGM  48  
MGM  H101  1H10  H  0  0  N  N  N  30.557  93.308  65.298   0.429  -1.788    0.052  H101  MGM  49  
MGM  H102  2H10  H  0  0  N  N  N  31.190  91.728  65.994  -1.155  -1.737   -0.756  H102  MGM  50  
MGM  H103  3H10  H  0  0  N  N  N  31.843  93.172  66.606   0.063  -2.930   -1.263  H103  MGM  51  
MGM  HC7   HC7   H  0  1  N  N  N  33.347  93.119  62.756   1.793   0.609   -2.257  HC7   MGM  52  
MGM  HC61  1HC6  H  0  0  N  N  N  30.643  94.487  63.689   3.308  -0.623   -0.568  HC61  MGM  53  
MGM  HC62  2HC6  H  0  0  N  N  N  31.505  94.952  62.305   1.852  -1.336    0.165  HC62  MGM  54  
MGM  HC51  1HC5  H  0  0  N  N  N  30.915  92.607  61.207   1.087   0.923    0.840  HC51  MGM  55  
MGM  HC52  2HC5  H  0  0  N  N  N  29.956  92.251  62.579   2.543   1.636    0.106  HC52  MGM  56  
MGM  HC41  1HC4  H  0  0  N  N  N  27.000  93.826  61.391   4.495  -0.500    0.928  HC41  MGM  57  
MGM  HC42  2HC4  H  0  0  N  N  N  27.790  92.209  61.766   4.554   1.275    0.825  HC42  MGM  58  
MGM  HC43  3HC4  H  0  0  N  N  N  27.824  93.401  62.977   4.919   0.461    2.365  HC43  MGM  59  
MGM  HC21  1HC2  H  0  0  N  N  N  30.001  95.602  60.767   3.519   1.711    3.431  HC21  MGM  60  
MGM  HC22  2HC2  H  0  0  N  N  N  29.964  94.359  59.526   2.790   2.584    2.062  HC22  MGM  61  
MGM  HC11  1HC1  H  0  0  N  N  N  28.404  96.728  59.716   1.220   2.562    3.949  HC11  MGM  62  
MGM  HC12  2HC1  H  0  0  N  N  N  28.468  95.592  58.447   0.579   1.553    2.630  HC12  MGM  63  
MGM  H1AO  OH1A  H  0  0  N  N  N  25.325  98.161  60.580   0.376   1.941    6.437  H1AO  MGM  64  
MGM  H1BO  OH1B  H  0  0  N  N  N  24.677  98.245  64.161  -2.806  -1.771    8.022  H1BO  MGM  65  
MGM  H2BO  OH2B  H  0  0  N  N  N  27.136  98.320  64.735  -1.205   0.780    8.095  H2BO  MGM  66  
#   #
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
MGM  C20  C18   SING  N  N   1  
MGM  C20  H201  SING  N  N   2  
MGM  C20  H202  SING  N  N   3  
MGM  C20  H203  SING  N  N   4  
MGM  C19  C18   SING  N  N   5  
MGM  C19  H191  SING  N  N   6  
MGM  C19  H192  SING  N  N   7  
MGM  C19  H193  SING  N  N   8  
MGM  C18  C17   DOUB  N  N   9  
MGM  C17  C16   SING  N  N  10  
MGM  C17  H17   SING  N  N  11  
MGM  C16  C15   SING  N  N  12  
MGM  C16  H161  SING  N  N  13  
MGM  C16  H162  SING  N  N  14  
MGM  C14  C13   SING  N  N  15  
MGM  C14  H141  SING  N  N  16  
MGM  C14  H142  SING  N  N  17  
MGM  C14  H143  SING  N  N  18  
MGM  C13  C15   SING  N  N  19  
MGM  C13  C12   DOUB  N  E  20  
MGM  C15  H151  SING  N  N  21  
MGM  C15  H152  SING  N  N  22  
MGM  C12  C11   SING  N  N  23  
MGM  C12  H12   SING  N  N  24  
MGM  C11  C9    SING  N  N  25  
MGM  C11  H111  SING  N  N  26  
MGM  C11  H112  SING  N  N  27  
MGM  C9   C8    SING  N  N  28  
MGM  C9   HC91  SING  N  N  29  
MGM  C9   HC92  SING  N  N  30  
MGM  C8   C10   SING  N  N  31  
MGM  C8   C7    DOUB  N  E  32  
MGM  C10  H101  SING  N  N  33  
MGM  C10  H102  SING  N  N  34  
MGM  C10  H103  SING  N  N  35  
MGM  C7   C6    SING  N  N  36  
MGM  C7   HC7   SING  N  N  37  
MGM  C6   C5    SING  N  N  38  
MGM  C6   HC61  SING  N  N  39  
MGM  C6   HC62  SING  N  N  40  
MGM  C5   N3    SING  N  N  41  
MGM  C5   HC51  SING  N  N  42  
MGM  C5   HC52  SING  N  N  43  
MGM  N3   C4    SING  N  N  44  
MGM  N3   C2    SING  N  N  45  
MGM  C4   HC41  SING  N  N  46  
MGM  C4   HC42  SING  N  N  47  
MGM  C4   HC43  SING  N  N  48  
MGM  C2   C1    SING  N  N  49  
MGM  C2   HC21  SING  N  N  50  
MGM  C2   HC22  SING  N  N  51  
MGM  C1   O1    SING  N  N  52  
MGM  C1   HC11  SING  N  N  53  
MGM  C1   HC12  SING  N  N  54  
MGM  O1   PA    SING  N  N  55  
MGM  PA   O1A   SING  N  N  56  
MGM  PA   O3A   SING  N  N  57  
MGM  PA   O2A   DOUB  N  N  58  
MGM  O1A  H1AO  SING  N  N  59  
MGM  O3A  PB    SING  N  N  60  
MGM  PB   O1B   SING  N  N  61  
MGM  PB   O2B   SING  N  N  62  
MGM  PB   O3B   DOUB  N  N  63  
MGM  O1B  H1BO  SING  N  N  64  
MGM  O2B  H2BO  SING  N  N  65  
#   #
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
MGM  SMILES            ACDLabs               10.04  "O=P(OP(=O)(OCCN(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)O)(O)O"  
MGM  SMILES_CANONICAL  CACTVS                3.341  "CN(CCO[P@@](O)(=O)O[P](O)(O)=O)CC/C=C(C)/CC\C=C(/C)CCC=C(C)C"  
MGM  SMILES            CACTVS                3.341  "CN(CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)CCC=C(C)CCC=C(C)C"  
MGM  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC(=CCC/C(=C/CC/C(=C/CCN(C)CCO[P@](=O)(O)OP(=O)(O)O)/C)/C)C"  
MGM  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(=CCCC(=CCCC(=CCCN(C)CCOP(=O)(O)OP(=O)(O)O)C)C)C"  
MGM  InChI             InChI                 1.03   "InChI=1S/C19H37NO7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+"  
MGM  InChIKey          InChI                 1.03   OEMBPHBKZPOPBN-NWLVNBMCSA-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
MGM  "SYSTEMATIC NAME"  ACDLabs               10.04  "2-{methyl[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]amino}ethyl trihydrogen diphosphate"  
MGM  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]ethyl phosphono hydrogen 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
MGM  "Create component"   2002-11-20  RCSB  
MGM  "Modify descriptor"  2011-06-04  RCSB  
MGM  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     MGM
_pdbx_chem_comp_synonyms.name        "3-AZAGERANYLGERANYL DIPHOSPHATE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
