data_ZMQ
# 
_chem_comp.id                                    ZMQ 
_chem_comp.name                                  {[(3S)-4-{[3-({2-[(9Z)-hexadec-9-enoylsulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]oxy}(oxo)phosphoniumolate 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H49 N2 O7 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-09-19 
_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                        576.726 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZMQ 
_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        3EJD 
_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 
ZMQ O23  O23  O -1 1 N N N 96.556 49.225 164.600 10.827  -4.866 -0.862 O23  ZMQ 1  
ZMQ P24  P24  P 1  1 N N N 96.084 48.750 163.067 10.911  -3.448 -0.194 P24  ZMQ 2  
ZMQ O26  O26  O 0  1 N N N 97.266 48.298 161.974 11.199  -3.321 1.344  O26  ZMQ 3  
ZMQ O27  O27  O 0  1 N N N 94.534 49.478 162.411 10.695  -2.033 -1.148 O27  ZMQ 4  
ZMQ C28  C28  C 0  1 N N N 93.544 48.635 161.830 10.459  -0.848 -0.385 C28  ZMQ 5  
ZMQ C29  C29  C 0  1 N N N 92.899 49.330 160.637 10.282  0.341  -1.331 C29  ZMQ 6  
ZMQ C31  C31  C 0  1 N N N 93.791 50.456 160.125 11.550  0.518  -2.170 C31  ZMQ 7  
ZMQ C30  C30  C 0  1 N N N 92.757 48.309 159.517 9.090   0.084  -2.255 C30  ZMQ 8  
ZMQ C32  C32  C 0  1 N N S 91.553 49.927 161.057 10.030  1.610  -0.514 C32  ZMQ 9  
ZMQ O33  O33  O 0  1 N N N 91.524 50.167 162.469 11.193  1.919  0.256  O33  ZMQ 10 
ZMQ C34  C34  C 0  1 N N N 90.364 49.092 160.668 8.860   1.388  0.410  C34  ZMQ 11 
ZMQ O35  O35  O 0  1 N N N 90.462 47.773 160.507 9.050   1.196  1.592  O35  ZMQ 12 
ZMQ N36  N36  N 0  1 N N N 89.257 49.673 160.510 7.604   1.404  -0.078 N36  ZMQ 13 
ZMQ C37  C37  C 0  1 N N N 87.974 49.109 160.118 6.463   1.300  0.835  C37  ZMQ 14 
ZMQ C38  C38  C 0  1 N N N 87.970 49.167 158.593 5.161   1.342  0.031  C38  ZMQ 15 
ZMQ C39  C39  C 0  1 N N N 88.053 50.593 158.091 3.987   1.236  0.970  C39  ZMQ 16 
ZMQ O40  O40  O 0  1 N N N 88.701 51.524 158.788 4.173   1.136  2.164  O40  ZMQ 17 
ZMQ N41  N41  N 0  1 N N N 87.514 50.900 156.994 2.731   1.251  0.482  N41  ZMQ 18 
ZMQ C42  C42  C 0  1 N N N 87.509 52.209 156.362 1.590   1.148  1.395  C42  ZMQ 19 
ZMQ C43  C43  C 0  1 N N N 86.241 52.235 155.520 0.289   1.190  0.591  C43  ZMQ 20 
ZMQ S1   S1   S 0  1 N N N 85.973 53.874 154.934 -1.122  1.062  1.718  S1   ZMQ 21 
ZMQ C1   C1   C 0  1 N N N 87.044 54.206 153.568 -2.409  1.133  0.593  C1   ZMQ 22 
ZMQ O1   O1   O 0  1 N N N 88.323 53.856 153.658 -2.174  1.240  -0.593 O1   ZMQ 23 
ZMQ C2   C2   C 0  1 N N N 86.650 55.271 152.549 -3.836  1.060  1.074  C2   ZMQ 24 
ZMQ C3   C3   C 0  1 N N N 85.538 54.783 151.629 -4.783  1.144  -0.124 C3   ZMQ 25 
ZMQ C4   C4   C 0  1 N N N 85.164 55.849 150.605 -6.231  1.071  0.364  C4   ZMQ 26 
ZMQ C5   C5   C 0  1 N N N 84.859 55.205 149.258 -7.179  1.155  -0.834 C5   ZMQ 27 
ZMQ C6   C6   C 0  1 N N N 84.500 56.248 148.206 -8.627  1.082  -0.345 C6   ZMQ 28 
ZMQ C7   C7   C 0  1 N N N 85.612 56.382 147.172 -9.575  1.165  -1.543 C7   ZMQ 29 
ZMQ C8   C8   C 0  1 N N N 85.373 55.483 145.962 -11.023 1.092  -1.055 C8   ZMQ 30 
ZMQ C9   C9   C 0  1 N N N 84.428 54.331 146.291 -11.956 1.175  -2.235 C9   ZMQ 31 
ZMQ C10  C10  C 0  1 N N N 84.878 53.127 146.646 -12.883 0.264  -2.402 C10  ZMQ 32 
ZMQ C11  C11  C 0  1 N N N 86.369 52.816 146.753 -13.122 -0.772 -1.334 C11  ZMQ 33 
ZMQ C12  C12  C 0  1 N N N 86.590 51.439 147.370 -14.605 -0.788 -0.961 C12  ZMQ 34 
ZMQ C13  C13  C 0  1 N N N 88.017 50.950 147.155 -14.848 -1.841 0.122  C13  ZMQ 35 
ZMQ C14  C14  C 0  1 N N N 88.136 49.471 147.503 -16.331 -1.856 0.495  C14  ZMQ 36 
ZMQ C15  C15  C 0  1 N N N 89.557 49.113 147.919 -16.574 -2.909 1.579  C15  ZMQ 37 
ZMQ C16  C16  C 0  1 N N N 89.886 47.684 147.548 -18.057 -2.925 1.952  C16  ZMQ 38 
ZMQ H28  H28  H 0  1 N N N 94.016 47.700 161.494 9.556   -0.974 0.213  H28  ZMQ 39 
ZMQ H28A H28A H 0  0 N N N 92.771 48.417 162.581 11.308  -0.665 0.274  H28A ZMQ 40 
ZMQ H31  H31  H 0  1 N N N 94.006 51.156 160.946 11.775  -0.414 -2.688 H31  ZMQ 41 
ZMQ H31A H31A H 0  0 N N N 94.734 50.034 159.747 11.394  1.312  -2.901 H31A ZMQ 42 
ZMQ H31B H31B H 0  0 N N N 93.277 50.990 159.313 12.382  0.782  -1.518 H31B ZMQ 43 
ZMQ H30  H30  H 0  1 N N N 92.723 48.829 158.548 8.187   -0.038 -1.658 H30  ZMQ 44 
ZMQ H30A H30A H 0  0 N N N 93.617 47.623 159.535 8.967   0.929  -2.932 H30A ZMQ 45 
ZMQ H30B H30B H 0  0 N N N 91.828 47.737 159.659 9.268   -0.822 -2.834 H30B ZMQ 46 
ZMQ H32  H32  H 0  1 N N N 91.470 50.875 160.505 9.809   2.438  -1.188 H32  ZMQ 47 
ZMQ HO33 HO33 H 0  0 N N N 91.518 49.337 162.932 11.449  1.225  0.879  HO33 ZMQ 48 
ZMQ HN36 HN36 H 0  0 N N N 89.261 50.659 160.677 7.456   1.483  -1.033 HN36 ZMQ 49 
ZMQ H37  H37  H 0  1 N N N 87.873 48.073 160.474 6.520   0.360  1.384  H37  ZMQ 50 
ZMQ H37A H37A H 0  0 N N N 87.130 49.663 160.554 6.483   2.133  1.538  H37A ZMQ 51 
ZMQ H38  H38  H 0  1 N N N 88.838 48.607 158.215 5.104   2.282  -0.518 H38  ZMQ 52 
ZMQ H38A H38A H 0  0 N N N 87.028 48.728 158.233 5.141   0.509  -0.672 H38A ZMQ 53 
ZMQ HN41 HN41 H 0  0 N N N 87.040 50.166 156.507 2.583   1.331  -0.473 HN41 ZMQ 54 
ZMQ H42  H42  H 0  1 N N N 87.498 53.010 157.115 1.648   0.208  1.944  H42  ZMQ 55 
ZMQ H42A H42A H 0  0 N N N 88.410 52.375 155.754 1.610   1.981  2.097  H42A ZMQ 56 
ZMQ H43  H43  H 0  1 N N N 86.351 51.551 154.666 0.231   2.130  0.042  H43  ZMQ 57 
ZMQ H43A H43A H 0  0 N N N 85.384 51.915 156.131 0.269   0.357  -0.112 H43A ZMQ 58 
ZMQ H2   H2   H 0  1 N N N 86.298 56.163 153.088 -3.995  0.118  1.598  H2   ZMQ 59 
ZMQ H2A  H2A  H 0  1 N N N 87.531 55.502 151.933 -4.033  1.891  1.752  H2A  ZMQ 60 
ZMQ H3   H3   H 0  1 N N N 85.883 53.884 151.098 -4.624  2.086  -0.648 H3   ZMQ 61 
ZMQ H3A  H3A  H 0  1 N N N 84.651 54.559 152.240 -4.586  0.314  -0.802 H3A  ZMQ 62 
ZMQ H4   H4   H 0  1 N N N 84.274 56.391 150.956 -6.391  0.129  0.888  H4   ZMQ 63 
ZMQ H4A  H4A  H 0  1 N N N 86.008 56.544 150.487 -6.428  1.901  1.042  H4A  ZMQ 64 
ZMQ H5   H5   H 0  1 N N N 85.748 54.653 148.920 -7.019  2.097  -1.358 H5   ZMQ 65 
ZMQ H5A  H5A  H 0  1 N N N 83.998 54.532 149.384 -6.982  0.324  -1.512 H5A  ZMQ 66 
ZMQ H6   H6   H 0  1 N N N 83.574 55.941 147.698 -8.786  0.139  0.179  H6   ZMQ 67 
ZMQ H6A  H6A  H 0  1 N N N 84.364 57.219 148.705 -8.824  1.912  0.333  H6A  ZMQ 68 
ZMQ H7   H7   H 0  1 N N N 85.653 57.427 146.832 -9.415  2.108  -2.067 H7   ZMQ 69 
ZMQ H7A  H7A  H 0  1 N N N 86.558 56.077 147.644 -9.377  0.335  -2.221 H7A  ZMQ 70 
ZMQ H8   H8   H 0  1 N N N 84.928 56.086 145.157 -11.182 0.150  -0.531 H8   ZMQ 71 
ZMQ H8A  H8A  H 0  1 N N N 86.339 55.057 145.654 -11.220 1.923  -0.377 H8A  ZMQ 72 
ZMQ H9   H9   H 0  1 N N N 83.362 54.496 146.235 -11.860 1.984  -2.943 H9   ZMQ 73 
ZMQ H10  H10  H 0  1 N N N 84.165 52.346 146.865 -13.476 0.257  -3.304 H10  ZMQ 74 
ZMQ H11  H11  H 0  1 N N N 86.813 52.834 145.747 -12.831 -1.754 -1.710 H11  ZMQ 75 
ZMQ H11A H11A H 0  0 N N N 86.843 53.572 147.396 -12.528 -0.530 -0.453 H11A ZMQ 76 
ZMQ H12  H12  H 0  1 N N N 86.396 51.500 148.451 -14.896 0.193  -0.586 H12  ZMQ 77 
ZMQ H12A H12A H 0  0 N N N 85.905 50.729 146.883 -15.199 -1.031 -1.843 H12A ZMQ 78 
ZMQ H13  H13  H 0  1 N N N 88.292 51.094 146.100 -14.557 -2.822 -0.253 H13  ZMQ 79 
ZMQ H13A H13A H 0  0 N N N 88.691 51.524 147.808 -14.254 -1.598 1.004  H13A ZMQ 80 
ZMQ H14  H14  H 0  1 N N N 87.454 49.246 148.336 -16.622 -0.875 0.871  H14  ZMQ 81 
ZMQ H14A H14A H 0  0 N N N 87.875 48.881 146.612 -16.925 -2.099 -0.386 H14A ZMQ 82 
ZMQ H15  H15  H 0  1 N N N 90.260 49.786 147.407 -16.283 -3.890 1.204  H15  ZMQ 83 
ZMQ H15A H15A H 0  0 N N N 89.642 49.221 149.010 -15.980 -2.667 2.460  H15A ZMQ 84 
ZMQ H16  H16  H 0  1 N N N 89.966 47.598 146.454 -18.651 -3.167 1.071  H16  ZMQ 85 
ZMQ H16A H16A H 0  0 N N N 90.842 47.397 148.009 -18.230 -3.675 2.724  H16A ZMQ 86 
ZMQ H16B H16B H 0  0 N N N 89.089 47.018 147.911 -18.348 -1.943 2.328  H16B ZMQ 87 
# 
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 
ZMQ O23 P24  SING N N 1  
ZMQ P24 O26  DOUB N N 2  
ZMQ P24 O27  SING N N 3  
ZMQ O27 C28  SING N N 4  
ZMQ C28 C29  SING N N 5  
ZMQ C29 C31  SING N N 6  
ZMQ C29 C30  SING N N 7  
ZMQ C29 C32  SING N N 8  
ZMQ C32 O33  SING N N 9  
ZMQ C32 C34  SING N N 10 
ZMQ C34 O35  DOUB N N 11 
ZMQ C34 N36  SING N N 12 
ZMQ N36 C37  SING N N 13 
ZMQ C37 C38  SING N N 14 
ZMQ C38 C39  SING N N 15 
ZMQ C39 O40  DOUB N N 16 
ZMQ C39 N41  SING N N 17 
ZMQ N41 C42  SING N N 18 
ZMQ C42 C43  SING N N 19 
ZMQ C43 S1   SING N N 20 
ZMQ S1  C1   SING N N 21 
ZMQ C1  O1   DOUB N N 22 
ZMQ C1  C2   SING N N 23 
ZMQ C2  C3   SING N N 24 
ZMQ C3  C4   SING N N 25 
ZMQ C4  C5   SING N N 26 
ZMQ C5  C6   SING N N 27 
ZMQ C6  C7   SING N N 28 
ZMQ C7  C8   SING N N 29 
ZMQ C8  C9   SING N N 30 
ZMQ C9  C10  DOUB N N 31 
ZMQ C10 C11  SING N N 32 
ZMQ C11 C12  SING N N 33 
ZMQ C12 C13  SING N N 34 
ZMQ C13 C14  SING N N 35 
ZMQ C14 C15  SING N N 36 
ZMQ C15 C16  SING N N 37 
ZMQ C28 H28  SING N N 38 
ZMQ C28 H28A SING N N 39 
ZMQ C31 H31  SING N N 40 
ZMQ C31 H31A SING N N 41 
ZMQ C31 H31B SING N N 42 
ZMQ C30 H30  SING N N 43 
ZMQ C30 H30A SING N N 44 
ZMQ C30 H30B SING N N 45 
ZMQ C32 H32  SING N N 46 
ZMQ O33 HO33 SING N N 47 
ZMQ N36 HN36 SING N N 48 
ZMQ C37 H37  SING N N 49 
ZMQ C37 H37A SING N N 50 
ZMQ C38 H38  SING N N 51 
ZMQ C38 H38A SING N N 52 
ZMQ N41 HN41 SING N N 53 
ZMQ C42 H42  SING N N 54 
ZMQ C42 H42A SING N N 55 
ZMQ C43 H43  SING N N 56 
ZMQ C43 H43A SING N N 57 
ZMQ C2  H2   SING N N 58 
ZMQ C2  H2A  SING N N 59 
ZMQ C3  H3   SING N N 60 
ZMQ C3  H3A  SING N N 61 
ZMQ C4  H4   SING N N 62 
ZMQ C4  H4A  SING N N 63 
ZMQ C5  H5   SING N N 64 
ZMQ C5  H5A  SING N Z 65 
ZMQ C6  H6   SING N N 66 
ZMQ C6  H6A  SING N N 67 
ZMQ C7  H7   SING N N 68 
ZMQ C7  H7A  SING N N 69 
ZMQ C8  H8   SING N N 70 
ZMQ C8  H8A  SING N N 71 
ZMQ C9  H9   SING N N 72 
ZMQ C10 H10  SING N N 73 
ZMQ C11 H11  SING N N 74 
ZMQ C11 H11A SING N N 75 
ZMQ C12 H12  SING N N 76 
ZMQ C12 H12A SING N N 77 
ZMQ C13 H13  SING N N 78 
ZMQ C13 H13A SING N N 79 
ZMQ C14 H14  SING N N 80 
ZMQ C14 H14A SING N N 81 
ZMQ C15 H15  SING N N 82 
ZMQ C15 H15A SING N N 83 
ZMQ C16 H16  SING N N 84 
ZMQ C16 H16A SING N N 85 
ZMQ C16 H16B SING N N 86 
# 
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 
ZMQ SMILES           ACDLabs              10.04 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[PH2+]([O-])=O)CCCCCCC\C=C/CCCCCC                                                                                                                                          
ZMQ InChI            InChI                1.02b InChI=1/C27H49N2O7PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)38-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-36-37(34)35/h9-10,25,32H,4-8,11-22H2,1-3H3,(H,28,30)(H,29,33)/b10-9-/t25-/m1/s1/f/h28-29H 
ZMQ InChIKey         InChI                1.02b ZEHWFQBKBMTVDR-NZRSNKARDM                                                                                                                                                                                    
ZMQ SMILES_CANONICAL CACTVS               3.341 CCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P+]([O-])=O                                                                                                                                       
ZMQ SMILES           CACTVS               3.341 CCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P+]([O-])=O                                                                                                                                           
ZMQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO[P+](=O)[O-])O                                                                                                                                        
ZMQ SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO[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 
ZMQ "SYSTEMATIC NAME" ACDLabs              10.04 {[(3S)-4-{[3-({2-[(9Z)-hexadec-9-enoylsulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]oxy}(oxo)phosphoniumolate 
ZMQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(3S)-4-[[3-[2-[(Z)-hexadec-9-enoyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-oxido-oxo-phosphanium     
# 
