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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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+/f/h21-22,24H 
MGM InChIKey         InChI                1.02b OEMBPHBKZPOPBN-YBSAWEABDZ                                                                                                                                                               
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                                                                                                                                      
# 
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" 
# 
