data_X3P
#

_chem_comp.id                                   X3P
_chem_comp.name                                 "[(2~{R})-1-octanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] nonanoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H51 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                    2020-11-24
_chem_comp.pdbx_modified_date                   2020-11-27
_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                       524.648
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    X3P
_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  Y
_chem_comp.pdbx_model_coordinates_db_code       7KRA
_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
X3P  N    N1   N  0  1  N  N  N  223.689  210.169  206.114  ?  ?  ?  N    X3P   1  
X3P  P    P1   P  0  1  N  N  N  226.342  207.122  207.577  ?  ?  ?  P    X3P   2  
X3P  C1   C1   C  0  1  N  N  N  224.641  205.737  209.053  ?  ?  ?  C1   X3P   3  
X3P  C2   C2   C  0  1  N  N  R  223.222  206.284  209.105  ?  ?  ?  C2   X3P   4  
X3P  C3   C3   C  0  1  N  N  N  222.235  205.123  209.324  ?  ?  ?  C3   X3P   5  
X3P  C11  C4   C  0  1  N  N  N  225.415  208.371  205.395  ?  ?  ?  C11  X3P   6  
X3P  O11  O1   O  0  1  N  N  N  225.571  206.815  209.028  ?  ?  ?  O11  X3P   7  
X3P  C12  C5   C  0  1  N  N  N  225.124  209.831  205.906  ?  ?  ?  C12  X3P   8  
X3P  O12  O2   O  0  1  N  N  N  225.180  207.394  206.411  ?  ?  ?  O12  X3P   9  
X3P  C13  C6   C  0  1  N  N  N  222.953  210.167  204.853  ?  ?  ?  C13  X3P  10  
X3P  O13  O3   O  0  1  N  N  N  227.177  205.918  207.188  ?  ?  ?  O13  X3P  11  
X3P  C14  C7   C  0  1  N  N  N  223.052  209.249  207.071  ?  ?  ?  C14  X3P  12  
X3P  O14  O4   O  0  1  N  N  N  227.234  208.334  207.718  ?  ?  ?  O14  X3P  13  
X3P  C15  C8   C  0  1  N  N  N  223.638  211.497  206.676  ?  ?  ?  C15  X3P  14  
X3P  C21  C9   C  0  1  N  N  N  221.843  207.843  210.290  ?  ?  ?  C21  X3P  15  
X3P  O21  O5   O  0  1  N  N  N  223.121  207.203  210.166  ?  ?  ?  O21  X3P  16  
X3P  C22  C10  C  0  1  N  N  N  221.234  208.111  211.703  ?  ?  ?  C22  X3P  17  
X3P  O22  O6   O  0  1  N  N  N  221.251  208.174  209.319  ?  ?  ?  O22  X3P  18  
X3P  C23  C11  C  0  1  N  N  N  219.802  207.511  211.770  ?  ?  ?  C23  X3P  19  
X3P  C24  C12  C  0  1  N  N  N  219.892  206.025  212.180  ?  ?  ?  C24  X3P  20  
X3P  C25  C13  C  0  1  N  N  N  218.467  205.411  212.253  ?  ?  ?  C25  X3P  21  
X3P  C26  C14  C  0  1  N  N  N  217.945  205.473  213.717  ?  ?  ?  C26  X3P  22  
X3P  C27  C15  C  0  1  N  N  N  216.399  205.527  213.711  ?  ?  ?  C27  X3P  23  
X3P  C28  C16  C  0  1  N  N  N  215.867  205.149  215.123  ?  ?  ?  C28  X3P  24  
X3P  C29  C17  C  0  1  N  N  N  215.503  203.647  215.149  ?  ?  ?  C29  X3P  25  
X3P  C31  C18  C  0  1  N  N  N  222.101  202.783  209.004  ?  ?  ?  C31  X3P  26  
X3P  O31  O7   O  0  1  N  N  N  222.602  204.022  208.499  ?  ?  ?  O31  X3P  27  
X3P  C32  C19  C  0  1  N  N  N  223.014  201.918  209.916  ?  ?  ?  C32  X3P  28  
X3P  O32  O8   O  0  1  N  N  N  221.007  202.423  208.732  ?  ?  ?  O32  X3P  29  
X3P  C33  C20  C  0  1  N  N  N  222.554  202.087  211.382  ?  ?  ?  C33  X3P  30  
X3P  C34  C21  C  0  1  N  N  N  223.761  202.525  212.249  ?  ?  ?  C34  X3P  31  
X3P  C35  C22  C  0  1  N  N  N  223.339  202.620  213.730  ?  ?  ?  C35  X3P  32  
X3P  C36  C23  C  0  1  N  N  N  223.268  201.197  214.352  ?  ?  ?  C36  X3P  33  
X3P  C37  C24  C  0  1  N  N  N  223.047  201.307  215.898  ?  ?  ?  C37  X3P  34  
X3P  C38  C25  C  0  1  N  N  N  223.429  199.955  216.581  ?  ?  ?  C38  X3P  35  
X3P  H1   H1   H  0  1  N  N  N  224.764  205.127  208.146  ?  ?  ?  H1   X3P  36  
X3P  H2   H2   H  0  1  N  N  N  224.826  205.115  209.941  ?  ?  ?  H2   X3P  37  
X3P  H3   H3   H  0  1  N  N  N  222.990  206.771  208.146  ?  ?  ?  H3   X3P  38  
X3P  H4   H4   H  0  1  N  N  N  221.218  205.453  209.064  ?  ?  ?  H4   X3P  39  
X3P  H5   H5   H  0  1  N  N  N  222.261  204.814  210.379  ?  ?  ?  H5   X3P  40  
X3P  H6   H6   H  0  1  N  N  N  224.760  208.157  204.538  ?  ?  ?  H6   X3P  41  
X3P  H7   H7   H  0  1  N  N  N  226.466  208.308  205.078  ?  ?  ?  H7   X3P  42  
X3P  H8   H8   H  0  1  N  N  N  225.645  209.963  206.866  ?  ?  ?  H8   X3P  43  
X3P  H9   H9   H  0  1  N  N  N  225.533  210.535  205.167  ?  ?  ?  H9   X3P  44  
X3P  H10  H10  H  0  1  N  N  N  221.899  210.420  205.042  ?  ?  ?  H10  X3P  45  
X3P  H11  H11  H  0  1  N  N  N  223.392  210.911  204.171  ?  ?  ?  H11  X3P  46  
X3P  H12  H12  H  0  1  N  N  N  223.014  209.169  204.395  ?  ?  ?  H12  X3P  47  
X3P  H13  H13  H  0  1  N  N  N  223.613  209.257  208.017  ?  ?  ?  H13  X3P  48  
X3P  H14  H14  H  0  1  N  N  N  222.017  209.571  207.256  ?  ?  ?  H14  X3P  49  
X3P  H15  H15  H  0  1  N  N  N  223.050  208.231  206.655  ?  ?  ?  H15  X3P  50  
X3P  H16  H16  H  0  1  N  N  N  228.133  208.089  207.533  ?  ?  ?  H16  X3P  51  
X3P  H17  H17  H  0  1  N  N  N  224.189  211.514  207.628  ?  ?  ?  H17  X3P  52  
X3P  H18  H18  H  0  1  N  N  N  224.096  212.210  205.974  ?  ?  ?  H18  X3P  53  
X3P  H19  H19  H  0  1  N  N  N  222.590  211.780  206.854  ?  ?  ?  H19  X3P  54  
X3P  H20  H20  H  0  1  N  N  N  221.866  207.640  212.470  ?  ?  ?  H20  X3P  55  
X3P  H21  H21  H  0  1  N  N  N  221.186  209.195  211.883  ?  ?  ?  H21  X3P  56  
X3P  H22  H22  H  0  1  N  N  N  219.207  208.062  212.513  ?  ?  ?  H22  X3P  57  
X3P  H23  H23  H  0  1  N  N  N  219.323  207.592  210.783  ?  ?  ?  H23  X3P  58  
X3P  H24  H24  H  0  1  N  N  N  220.488  205.476  211.436  ?  ?  ?  H24  X3P  59  
X3P  H25  H25  H  0  1  N  N  N  220.374  205.947  213.166  ?  ?  ?  H25  X3P  60  
X3P  H26  H26  H  0  1  N  N  N  217.790  205.980  211.599  ?  ?  ?  H26  X3P  61  
X3P  H27  H27  H  0  1  N  N  N  218.503  204.363  211.921  ?  ?  ?  H27  X3P  62  
X3P  H28  H28  H  0  1  N  N  N  218.279  204.579  214.263  ?  ?  ?  H28  X3P  63  
X3P  H29  H29  H  0  1  N  N  N  218.341  206.373  214.210  ?  ?  ?  H29  X3P  64  
X3P  H30  H30  H  0  1  N  N  N  216.068  206.544  213.453  ?  ?  ?  H30  X3P  65  
X3P  H31  H31  H  0  1  N  N  N  216.009  204.815  212.969  ?  ?  ?  H31  X3P  66  
X3P  H32  H32  H  0  1  N  N  N  216.644  205.351  215.874  ?  ?  ?  H32  X3P  67  
X3P  H33  H33  H  0  1  N  N  N  214.973  205.747  215.351  ?  ?  ?  H33  X3P  68  
X3P  H34  H34  H  0  1  N  N  N  215.127  203.378  216.147  ?  ?  ?  H34  X3P  69  
X3P  H35  H35  H  0  1  N  N  N  214.726  203.445  214.397  ?  ?  ?  H35  X3P  70  
X3P  H36  H36  H  0  1  N  N  N  216.398  203.049  214.921  ?  ?  ?  H36  X3P  71  
X3P  H37  H37  H  0  1  N  N  N  222.935  200.861  209.623  ?  ?  ?  H37  X3P  72  
X3P  H38  H38  H  0  1  N  N  N  224.058  202.249  209.815  ?  ?  ?  H38  X3P  73  
X3P  H39  H39  H  0  1  N  N  N  221.767  202.853  211.434  ?  ?  ?  H39  X3P  74  
X3P  H40  H40  H  0  1  N  N  N  222.160  201.131  211.756  ?  ?  ?  H40  X3P  75  
X3P  H41  H41  H  0  1  N  N  N  224.570  201.786  212.147  ?  ?  ?  H41  X3P  76  
X3P  H42  H42  H  0  1  N  N  N  224.117  203.508  211.908  ?  ?  ?  H42  X3P  77  
X3P  H43  H43  H  0  1  N  N  N  224.076  203.223  214.281  ?  ?  ?  H43  X3P  78  
X3P  H44  H44  H  0  1  N  N  N  222.350  203.097  213.798  ?  ?  ?  H44  X3P  79  
X3P  H45  H45  H  0  1  N  N  N  222.432  200.642  213.902  ?  ?  ?  H45  X3P  80  
X3P  H46  H46  H  0  1  N  N  N  224.210  200.664  214.154  ?  ?  ?  H46  X3P  81  
X3P  H47  H47  H  0  1  N  N  N  223.679  202.112  216.301  ?  ?  ?  H47  X3P  82  
X3P  H48  H48  H  0  1  N  N  N  221.990  201.534  216.101  ?  ?  ?  H48  X3P  83  
X3P  H49  H49  H  0  1  N  N  N  223.273  200.035  217.667  ?  ?  ?  H49  X3P  84  
X3P  H50  H50  H  0  1  N  N  N  222.797  199.150  216.178  ?  ?  ?  H50  X3P  85  
X3P  H51  H51  H  0  1  N  N  N  224.486  199.728  216.379  ?  ?  ?  H51  X3P  86  
#   #
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
X3P  C13  N    SING  N  N   1  
X3P  C11  C12  SING  N  N   2  
X3P  C11  O12  SING  N  N   3  
X3P  C12  N    SING  N  N   4  
X3P  N    C15  SING  N  N   5  
X3P  N    C14  SING  N  N   6  
X3P  O12  P    SING  N  N   7  
X3P  O13  P    DOUB  N  N   8  
X3P  P    O14  SING  N  N   9  
X3P  P    O11  SING  N  N  10  
X3P  O31  C31  SING  N  N  11  
X3P  O31  C3   SING  N  N  12  
X3P  O32  C31  DOUB  N  N  13  
X3P  C31  C32  SING  N  N  14  
X3P  O11  C1   SING  N  N  15  
X3P  C1   C2   SING  N  N  16  
X3P  C2   C3   SING  N  N  17  
X3P  C2   O21  SING  N  N  18  
X3P  O22  C21  DOUB  N  N  19  
X3P  C32  C33  SING  N  N  20  
X3P  O21  C21  SING  N  N  21  
X3P  C21  C22  SING  N  N  22  
X3P  C33  C34  SING  N  N  23  
X3P  C22  C23  SING  N  N  24  
X3P  C23  C24  SING  N  N  25  
X3P  C24  C25  SING  N  N  26  
X3P  C34  C35  SING  N  N  27  
X3P  C25  C26  SING  N  N  28  
X3P  C27  C26  SING  N  N  29  
X3P  C27  C28  SING  N  N  30  
X3P  C35  C36  SING  N  N  31  
X3P  C36  C37  SING  N  N  32  
X3P  C28  C29  SING  N  N  33  
X3P  C37  C38  SING  N  N  34  
X3P  C1   H1   SING  N  N  35  
X3P  C1   H2   SING  N  N  36  
X3P  C2   H3   SING  N  N  37  
X3P  C3   H4   SING  N  N  38  
X3P  C3   H5   SING  N  N  39  
X3P  C11  H6   SING  N  N  40  
X3P  C11  H7   SING  N  N  41  
X3P  C12  H8   SING  N  N  42  
X3P  C12  H9   SING  N  N  43  
X3P  C13  H10  SING  N  N  44  
X3P  C13  H11  SING  N  N  45  
X3P  C13  H12  SING  N  N  46  
X3P  C14  H13  SING  N  N  47  
X3P  C14  H14  SING  N  N  48  
X3P  C14  H15  SING  N  N  49  
X3P  O14  H16  SING  N  N  50  
X3P  C15  H17  SING  N  N  51  
X3P  C15  H18  SING  N  N  52  
X3P  C15  H19  SING  N  N  53  
X3P  C22  H20  SING  N  N  54  
X3P  C22  H21  SING  N  N  55  
X3P  C23  H22  SING  N  N  56  
X3P  C23  H23  SING  N  N  57  
X3P  C24  H24  SING  N  N  58  
X3P  C24  H25  SING  N  N  59  
X3P  C25  H26  SING  N  N  60  
X3P  C25  H27  SING  N  N  61  
X3P  C26  H28  SING  N  N  62  
X3P  C26  H29  SING  N  N  63  
X3P  C27  H30  SING  N  N  64  
X3P  C27  H31  SING  N  N  65  
X3P  C28  H32  SING  N  N  66  
X3P  C28  H33  SING  N  N  67  
X3P  C29  H34  SING  N  N  68  
X3P  C29  H35  SING  N  N  69  
X3P  C29  H36  SING  N  N  70  
X3P  C32  H37  SING  N  N  71  
X3P  C32  H38  SING  N  N  72  
X3P  C33  H39  SING  N  N  73  
X3P  C33  H40  SING  N  N  74  
X3P  C34  H41  SING  N  N  75  
X3P  C34  H42  SING  N  N  76  
X3P  C35  H43  SING  N  N  77  
X3P  C35  H44  SING  N  N  78  
X3P  C36  H45  SING  N  N  79  
X3P  C36  H46  SING  N  N  80  
X3P  C37  H47  SING  N  N  81  
X3P  C37  H48  SING  N  N  82  
X3P  C38  H49  SING  N  N  83  
X3P  C38  H50  SING  N  N  84  
X3P  C38  H51  SING  N  N  85  
#   #
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
X3P  InChI             InChI                 1.03   "InChI=1S/C25H51NO8P/c1-6-8-10-12-14-16-18-25(28)34-23(21-31-24(27)17-15-13-11-9-7-2)22-33-35(29,30)32-20-19-26(3,4)5/h23H,6-22H2,1-5H3,(H,29,30)/t23-/m1/s1"  
X3P  InChIKey          InChI                 1.03   JUTWCUAFOQXGFE-HSZRJFAPSA-N  
X3P  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C"  
X3P  SMILES            CACTVS                3.385  "CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C"  
X3P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OCC[N](C)(C)C"  
X3P  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCC[N](C)(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          X3P
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "[(2~{R})-1-octanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] nonanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
X3P  "Create component"  2020-11-24  RCSB  
X3P  "Initial release"   2020-12-02  RCSB  
##
