data_6IY
#

_chem_comp.id                                   6IY
_chem_comp.name                                 "(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H56 N O8 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-17
_chem_comp.pdbx_modified_date                   2021-09-17
_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                       565.720
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6IY
_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       7L2P
_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
6IY  N    N1   N  0  1  N  N  N  123.942  154.211   95.334    7.773  -0.853  -2.948  N    6IY   1  
6IY  O    O1   O  0  1  N  N  N  120.696  151.790  104.974    6.202   1.627   2.464  O    6IY   2  
6IY  C1   C1   C  0  1  N  N  N  121.367  151.688  112.677   11.568   4.932  -1.530  C1   6IY   3  
6IY  C10  C2   C  0  1  N  N  N  122.209  155.522  101.443    3.334  -2.073   1.680  C10  6IY   4  
6IY  C11  C3   C  0  1  N  N  N  123.895  154.024   97.791    6.162  -2.685  -2.734  C11  6IY   5  
6IY  C12  C4   C  0  1  N  N  N  123.671  153.287   96.446    6.789  -1.660  -3.682  C12  6IY   6  
6IY  C13  C5   C  0  1  N  N  N  122.141  157.173  104.530    0.601  -0.451   1.824  C13  6IY   7  
6IY  C14  C6   C  0  1  N  N  N  122.075  156.987  106.061   -0.487   0.230   1.033  C14  6IY   8  
6IY  C15  C7   C  0  1  N  N  N  123.292  157.687  106.730   -1.848  -0.330   1.451  C15  6IY   9  
6IY  C16  C8   C  0  1  N  N  N  123.771  156.823  107.930   -2.952   0.361   0.648  C16  6IY  10  
6IY  C17  C9   C  0  1  N  N  N  124.633  157.696  108.883   -4.313  -0.200   1.066  C17  6IY  11  
6IY  C18  C10  C  0  1  N  N  N  125.743  156.821  109.537   -5.417   0.492   0.263  C18  6IY  12  
6IY  C19  C11  C  0  1  N  N  N  125.098  155.749  110.472   -6.778  -0.069   0.680  C19  6IY  13  
6IY  C2   C12  C  0  1  N  N  N  120.560  151.393  111.388   10.383   4.015  -1.840  C2   6IY  14  
6IY  C20  C13  C  0  1  N  N  N  125.023  154.350  109.780   -7.882   0.623  -0.122  C20  6IY  15  
6IY  C21  C14  C  0  1  N  N  N  124.851  153.247  110.861   -9.243   0.062   0.295  C21  6IY  16  
6IY  C22  C15  C  0  1  N  N  N  124.793  151.855  110.161  -10.347   0.754  -0.507  C22  6IY  17  
6IY  C23  C16  C  0  1  N  N  N  126.159  151.101  110.226  -11.708   0.193  -0.090  C23  6IY  18  
6IY  C24  C17  C  0  1  N  N  N  126.115  149.960  111.289  -12.812   0.885  -0.892  C24  6IY  19  
6IY  C25  C18  C  0  1  N  N  N  126.196  150.575  112.715  -14.174   0.324  -0.475  C25  6IY  20  
6IY  C26  C19  C  0  1  N  N  N  126.057  149.463  113.797  -15.278   1.015  -1.277  C26  6IY  21  
6IY  C27  C20  C  0  1  N  N  N  125.492  150.085  115.105  -16.639   0.454  -0.860  C27  6IY  22  
6IY  C28  C21  C  0  1  N  N  N  125.229  148.967  116.137  -17.743   1.146  -1.662  C28  6IY  23  
6IY  C3   C22  C  0  1  N  N  N  120.753  152.563  110.389    9.646   3.678  -0.543  C3   6IY  24  
6IY  C4   C23  C  0  1  N  N  N  119.874  152.304  109.126    8.461   2.762  -0.853  C4   6IY  25  
6IY  C5   C24  C  0  1  N  N  N  120.672  152.360  107.783    7.723   2.425   0.445  C5   6IY  26  
6IY  C6   C25  C  0  1  N  N  N  119.903  153.216  106.730    6.538   1.508   0.135  C6   6IY  27  
6IY  C7   C26  C  0  1  N  N  N  120.423  152.898  105.295    5.812   1.176   1.413  C7   6IY  28  
6IY  C8   C27  C  0  1  N  N  N  121.814  154.001  103.676    4.082   0.104   2.652  C8   6IY  29  
6IY  C9   C28  C  0  1  N  N  R  121.850  155.384  102.959    2.879  -0.814   2.420  C9   6IY  30  
6IY  O1   O2   O  0  1  N  N  N  120.554  153.944  104.342    4.731   0.380   1.383  O1   6IY  31  
6IY  O2   O3   O  0  1  N  N  N  123.301  155.215  100.594    4.008  -1.701   0.476  O2   6IY  32  
6IY  O3   O4   O  0  1  N  N  N  125.475  153.861  100.545    5.552  -3.674   0.167  O3   6IY  33  
6IY  O4   O5   O  0  1  N  N  N  123.727  152.763  101.457    3.428  -3.644  -1.197  O4   6IY  34  
6IY  O5   O6   O  0  1  N  N  N  123.646  153.161   98.885    5.416  -2.006  -1.723  O5   6IY  35  
6IY  O6   O7   O  0  1  N  N  N  122.741  156.162  103.727    1.885  -0.116   1.624  O6   6IY  36  
6IY  O7   O8   O  0  1  N  N  N  121.710  158.165  104.035    0.317  -1.298   2.637  O7   6IY  37  
6IY  P    P1   P  0  1  N  N  N  124.026  153.732  100.399    4.621  -2.776  -0.553  P    6IY  38  
6IY  H1   H1   H  0  1  N  N  N  123.798  153.738   94.465    8.202  -0.168  -3.552  H1   6IY  39  
6IY  H2   H2   H  0  1  N  N  N  123.323  154.994   95.393    7.353  -0.414  -2.143  H2   6IY  40  
6IY  H4   H4   H  0  1  N  N  N  121.234  150.861  113.390   12.249   4.426  -0.846  H4   6IY  41  
6IY  H5   H5   H  0  1  N  N  N  122.433  151.789  112.427   12.094   5.172  -2.454  H5   6IY  42  
6IY  H6   H6   H  0  1  N  N  N  121.006  152.624  113.129   11.206   5.851  -1.069  H6   6IY  43  
6IY  H7   H7   H  0  1  N  N  N  122.084  156.602  101.275    4.013  -2.642   2.315  H7   6IY  44  
6IY  H8   H8   H  0  1  N  N  N  121.383  154.978  100.961    2.465  -2.685   1.436  H8   6IY  45  
6IY  H9   H9   H  0  1  N  N  N  124.936  154.377   97.840    5.498  -3.341  -3.297  H9   6IY  46  
6IY  H10  H10  H  0  1  N  N  N  123.213  154.885   97.848    6.950  -3.278  -2.269  H10  6IY  47  
6IY  H11  H11  H  0  1  N  N  N  122.630  152.937   96.388    6.010  -1.009  -4.079  H11  6IY  48  
6IY  H12  H12  H  0  1  N  N  N  124.351  152.425   96.382    7.284  -2.178  -4.503  H12  6IY  49  
6IY  H13  H13  H  0  1  N  N  N  121.144  157.430  106.443   -0.460   1.303   1.228  H13  6IY  50  
6IY  H14  H14  H  0  1  N  N  N  122.095  155.913  106.300   -0.330   0.050  -0.030  H14  6IY  51  
6IY  H15  H15  H  0  1  N  N  N  124.108  157.789  105.999   -1.874  -1.403   1.256  H15  6IY  52  
6IY  H16  H16  H  0  1  N  N  N  122.994  158.684  107.088   -2.004  -0.150   2.514  H16  6IY  53  
6IY  H17  H17  H  0  1  N  N  N  122.898  156.437  108.476   -2.925   1.433   0.843  H17  6IY  54  
6IY  H18  H18  H  0  1  N  N  N  124.373  155.981  107.559   -2.795   0.181  -0.415  H18  6IY  55  
6IY  H19  H19  H  0  1  N  N  N  125.100  158.511  108.310   -4.339  -1.272   0.871  H19  6IY  56  
6IY  H20  H20  H  0  1  N  N  N  123.992  158.121  109.669   -4.470  -0.020   2.129  H20  6IY  57  
6IY  H21  H21  H  0  1  N  N  N  126.321  156.316  108.749   -5.391   1.564   0.458  H21  6IY  58  
6IY  H22  H22  H  0  1  N  N  N  126.413  157.464  110.128   -5.260   0.312  -0.800  H22  6IY  59  
6IY  H23  H23  H  0  1  N  N  N  125.703  155.663  111.386   -6.805  -1.141   0.486  H23  6IY  60  
6IY  H24  H24  H  0  1  N  N  N  124.080  156.072  110.735   -6.935   0.111   1.744  H24  6IY  61  
6IY  H25  H25  H  0  1  N  N  N  119.493  151.293  111.636    9.702   4.521  -2.525  H25  6IY  62  
6IY  H26  H26  H  0  1  N  N  N  120.920  150.458  110.934   10.745   3.096  -2.301  H26  6IY  63  
6IY  H27  H27  H  0  1  N  N  N  124.165  154.327  109.092   -7.856   1.695   0.073  H27  6IY  64  
6IY  H28  H28  H  0  1  N  N  N  125.950  154.170  109.216   -7.726   0.443  -1.185  H28  6IY  65  
6IY  H29  H29  H  0  1  N  N  N  125.703  153.275  111.556   -9.270  -1.010   0.101  H29  6IY  66  
6IY  H30  H30  H  0  1  N  N  N  123.918  153.419  111.418   -9.400   0.242   1.359  H30  6IY  67  
6IY  H31  H31  H  0  1  N  N  N  124.520  152.001  109.106  -10.321   1.826  -0.312  H31  6IY  68  
6IY  H32  H32  H  0  1  N  N  N  124.026  151.241  110.657  -10.191   0.574  -1.571  H32  6IY  69  
6IY  H33  H33  H  0  1  N  N  N  126.378  150.666  109.240  -11.735  -0.879  -0.285  H33  6IY  70  
6IY  H34  H34  H  0  1  N  N  N  126.952  151.814  110.496  -11.865   0.373   0.974  H34  6IY  71  
6IY  H35  H35  H  0  1  N  N  N  125.175  149.398  111.185  -12.786   1.957  -0.697  H35  6IY  72  
6IY  H36  H36  H  0  1  N  N  N  126.967  149.281  111.134  -12.656   0.705  -1.956  H36  6IY  73  
6IY  H37  H37  H  0  1  N  N  N  127.166  151.080  112.837  -14.200  -0.748  -0.670  H37  6IY  74  
6IY  H38  H38  H  0  1  N  N  N  125.384  151.306  112.841  -14.330   0.504   0.589  H38  6IY  75  
6IY  H39  H39  H  0  1  N  N  N  125.371  148.682  113.435  -15.251   2.087  -1.082  H39  6IY  76  
6IY  H40  H40  H  0  1  N  N  N  127.044  149.020  113.997  -15.121   0.835  -2.341  H40  6IY  77  
6IY  H41  H41  H  0  1  N  N  N  126.221  150.799  115.516  -16.665  -0.618  -1.055  H41  6IY  78  
6IY  H42  H42  H  0  1  N  N  N  124.550  150.609  114.884  -16.795   0.634   0.204  H42  6IY  79  
6IY  H43  H43  H  0  1  N  N  N  124.829  149.408  117.062  -18.712   0.747  -1.365  H43  6IY  80  
6IY  H44  H44  H  0  1  N  N  N  124.500  148.253  115.726  -17.716   2.218  -1.467  H44  6IY  81  
6IY  H45  H45  H  0  1  N  N  N  126.171  148.443  116.358  -17.586   0.966  -2.726  H45  6IY  82  
6IY  H46  H46  H  0  1  N  N  N  121.811  152.626  110.095   10.327   3.173   0.142  H46  6IY  83  
6IY  H47  H47  H  0  1  N  N  N  120.447  153.507  110.864    9.283   4.597  -0.082  H47  6IY  84  
6IY  H48  H48  H  0  1  N  N  N  119.082  153.067  109.092    7.779   3.267  -1.537  H48  6IY  85  
6IY  H49  H49  H  0  1  N  N  N  119.419  151.307  109.218    8.823   1.843  -1.314  H49  6IY  86  
6IY  H50  H50  H  0  1  N  N  N  120.802  151.339  107.395    8.404   1.919   1.129  H50  6IY  87  
6IY  H51  H51  H  0  1  N  N  N  121.659  152.811  107.966    7.361   3.344   0.906  H51  6IY  88  
6IY  H52  H52  H  0  1  N  N  N  120.059  154.283  106.945    5.857   2.014  -0.550  H52  6IY  89  
6IY  H53  H53  H  0  1  N  N  N  118.829  152.984  106.787    6.900   0.589  -0.326  H53  6IY  90  
6IY  H54  H54  H  0  1  N  N  N  121.897  153.186  102.942    3.745   1.039   3.099  H54  6IY  91  
6IY  H55  H55  H  0  1  N  N  N  122.636  153.924  104.403    4.788  -0.386   3.323  H55  6IY  92  
6IY  H56  H56  H  0  1  N  N  N  120.844  155.813  103.073    2.445  -1.093   3.380  H56  6IY  93  
6IY  H57  H57  H  0  1  N  N  N  124.531  152.520  101.901    2.779  -3.120  -1.686  H57  6IY  94  
#   #
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
6IY  N    C12  SING  N  N   1  
6IY  C12  C11  SING  N  N   2  
6IY  C11  O5   SING  N  N   3  
6IY  O5   P    SING  N  N   4  
6IY  P    O3   DOUB  N  N   5  
6IY  P    O2   SING  N  N   6  
6IY  P    O4   SING  N  N   7  
6IY  O2   C10  SING  N  N   8  
6IY  C10  C9   SING  N  N   9  
6IY  C9   C8   SING  N  N  10  
6IY  C9   O6   SING  N  N  11  
6IY  C8   O1   SING  N  N  12  
6IY  O6   C13  SING  N  N  13  
6IY  O7   C13  DOUB  N  N  14  
6IY  O1   C7   SING  N  N  15  
6IY  C13  C14  SING  N  N  16  
6IY  O    C7   DOUB  N  N  17  
6IY  C7   C6   SING  N  N  18  
6IY  C14  C15  SING  N  N  19  
6IY  C15  C16  SING  N  N  20  
6IY  C6   C5   SING  N  N  21  
6IY  C5   C4   SING  N  N  22  
6IY  C16  C17  SING  N  N  23  
6IY  C17  C18  SING  N  N  24  
6IY  C4   C3   SING  N  N  25  
6IY  C18  C19  SING  N  N  26  
6IY  C20  C19  SING  N  N  27  
6IY  C20  C21  SING  N  N  28  
6IY  C22  C23  SING  N  N  29  
6IY  C22  C21  SING  N  N  30  
6IY  C23  C24  SING  N  N  31  
6IY  C3   C2   SING  N  N  32  
6IY  C24  C25  SING  N  N  33  
6IY  C2   C1   SING  N  N  34  
6IY  C25  C26  SING  N  N  35  
6IY  C26  C27  SING  N  N  36  
6IY  C27  C28  SING  N  N  37  
6IY  N    H1   SING  N  N  38  
6IY  N    H2   SING  N  N  39  
6IY  C1   H4   SING  N  N  40  
6IY  C1   H5   SING  N  N  41  
6IY  C1   H6   SING  N  N  42  
6IY  C10  H7   SING  N  N  43  
6IY  C10  H8   SING  N  N  44  
6IY  C11  H9   SING  N  N  45  
6IY  C11  H10  SING  N  N  46  
6IY  C12  H11  SING  N  N  47  
6IY  C12  H12  SING  N  N  48  
6IY  C14  H13  SING  N  N  49  
6IY  C14  H14  SING  N  N  50  
6IY  C15  H15  SING  N  N  51  
6IY  C15  H16  SING  N  N  52  
6IY  C16  H17  SING  N  N  53  
6IY  C16  H18  SING  N  N  54  
6IY  C17  H19  SING  N  N  55  
6IY  C17  H20  SING  N  N  56  
6IY  C18  H21  SING  N  N  57  
6IY  C18  H22  SING  N  N  58  
6IY  C19  H23  SING  N  N  59  
6IY  C19  H24  SING  N  N  60  
6IY  C2   H25  SING  N  N  61  
6IY  C2   H26  SING  N  N  62  
6IY  C20  H27  SING  N  N  63  
6IY  C20  H28  SING  N  N  64  
6IY  C21  H29  SING  N  N  65  
6IY  C21  H30  SING  N  N  66  
6IY  C22  H31  SING  N  N  67  
6IY  C22  H32  SING  N  N  68  
6IY  C23  H33  SING  N  N  69  
6IY  C23  H34  SING  N  N  70  
6IY  C24  H35  SING  N  N  71  
6IY  C24  H36  SING  N  N  72  
6IY  C25  H37  SING  N  N  73  
6IY  C25  H38  SING  N  N  74  
6IY  C26  H39  SING  N  N  75  
6IY  C26  H40  SING  N  N  76  
6IY  C27  H41  SING  N  N  77  
6IY  C27  H42  SING  N  N  78  
6IY  C28  H43  SING  N  N  79  
6IY  C28  H44  SING  N  N  80  
6IY  C28  H45  SING  N  N  81  
6IY  C3   H46  SING  N  N  82  
6IY  C3   H47  SING  N  N  83  
6IY  C4   H48  SING  N  N  84  
6IY  C4   H49  SING  N  N  85  
6IY  C5   H50  SING  N  N  86  
6IY  C5   H51  SING  N  N  87  
6IY  C6   H52  SING  N  N  88  
6IY  C6   H53  SING  N  N  89  
6IY  C8   H54  SING  N  N  90  
6IY  C8   H55  SING  N  N  91  
6IY  C9   H56  SING  N  N  92  
6IY  O4   H57  SING  N  N  93  
#   #
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
6IY  SMILES            ACDLabs               12.01  "NCCOP(OCC(COC(=O)CCCCCC)OC(CCCCCCCCCCCCCCC)=O)(=O)O"  
6IY  InChI             InChI                 1.03   "InChI=1S/C28H56NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-28(31)37-26(25-36-38(32,33)35-23-22-29)24-34-27(30)20-18-8-6-4-2/h26H,3-25,29H2,1-2H3,(H,32,33)/t26-/m1/s1"  
6IY  InChIKey          InChI                 1.03   AALSRRWRFFTHRD-AREMUKBSSA-N  
6IY  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P](O)(=O)OCCN"  
6IY  SMILES            CACTVS                3.385  "CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCC)CO[P](O)(=O)OCCN"  
6IY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)OCCN"  
6IY  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCCN"  
#   #
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
6IY  "SYSTEMATIC NAME"  ACDLabs               12.01  "(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate"  
6IY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-heptanoyloxy-propan-2-yl] hexadecanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
6IY  "Create component"  2020-12-17  RCSB  
6IY  "Initial release"   2021-09-22  RCSB  
##
