data_6OE
#

_chem_comp.id                                   6OE
_chem_comp.name                                 "(2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H34 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                    2016-05-12
_chem_comp.pdbx_modified_date                   2016-05-20
_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                       411.428
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6OE
_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       5IRX
_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
6OE  N01   N1   N  0  1  N  N  N  100.950   93.575  149.030   2.151  -3.074   3.136  N01   6OE   1  
6OE  C02   C1   C  0  1  N  N  N  100.766   94.744  148.194   3.058  -3.444   2.042  C02   6OE   2  
6OE  C03   C2   C  0  1  N  N  N   99.590   95.572  148.694   2.245  -3.711   0.774  C03   6OE   3  
6OE  O04   O1   O  0  1  N  N  N   99.187   96.424  147.663   1.614  -2.502   0.349  O04   6OE   4  
6OE  P05   P1   P  0  1  N  N  N   97.664   97.046  147.706   0.677  -2.413  -0.957  P05   6OE   5  
6OE  O06   O2   O  0  1  N  N  N   96.764   96.153  148.523   1.559  -2.705  -2.272  O06   6OE   6  
6OE  O07   O3   O  0  1  N  N  N   97.703   98.431  148.302  -0.405  -3.418  -0.856  O07   6OE   7  
6OE  O08   O4   O  0  1  N  N  N   97.120   97.137  146.158   0.034  -0.941  -1.058  O08   6OE   8  
6OE  C09   C3   C  0  1  N  N  N   98.015   97.733  145.272  -0.927  -0.577  -2.051  C09   6OE   9  
6OE  C10   C4   C  0  1  N  N  S   97.633   97.436  143.834  -1.326   0.888  -1.862  C10   6OE  10  
6OE  C11   C5   C  0  1  N  N  N   98.888   97.114  143.041  -0.072   1.764  -1.878  C11   6OE  11  
6OE  O12   O5   O  0  1  N  N  N   99.752   98.208  143.133   0.865   1.286  -0.877  O12   6OE  12  
6OE  C13   C6   C  0  1  N  N  N  100.584   98.357  142.020   2.025   1.951  -0.761  C13   6OE  13  
6OE  C14   C7   C  0  1  N  N  N  100.897   99.746  141.471   3.047   1.513   0.256  C14   6OE  14  
6OE  C15   C8   C  0  1  N  N  N  101.303   99.707  140.004   4.268   2.432   0.182  C15   6OE  15  
6OE  C16   C9   C  0  1  N  N  N  100.878  100.951  139.230   5.305   1.987   1.215  C16   6OE  16  
6OE  C17   C10  C  0  1  N  N  N  100.643  100.657  137.746   6.526   2.906   1.141  C17   6OE  17  
6OE  C18   C11  C  0  1  N  N  N   99.705  101.644  137.048   7.563   2.461   2.174  C18   6OE  18  
6OE  O19   O6   O  0  1  N  N  N  101.049   97.400  141.504   2.250   2.901  -1.472  O19   6OE  19  
6OE  O20   O7   O  0  1  N  N  N   97.037   98.574  143.273  -2.010   1.043  -0.591  O20   6OE  20  
6OE  C21   C12  C  0  1  N  N  N   96.276   98.338  142.120  -3.343   0.892  -0.593  C21   6OE  21  
6OE  C22   C13  C  0  1  N  N  N   96.098   99.424  141.063  -4.121   1.039   0.689  C22   6OE  22  
6OE  C23   C14  C  0  1  N  N  N   96.933  100.662  141.350  -5.609   0.820   0.411  C23   6OE  23  
6OE  C24   C15  C  0  1  N  N  N   96.763  101.766  140.308  -6.399   0.969   1.713  C24   6OE  24  
6OE  C25   C16  C  0  1  N  N  N   97.212  103.130  140.834  -7.887   0.751   1.435  C25   6OE  25  
6OE  C26   C17  C  0  1  N  N  N   97.736  104.075  139.757  -8.677   0.900   2.737  C26   6OE  26  
6OE  O27   O8   O  0  1  N  N  N   95.756   97.289  141.959  -3.921   0.639  -1.624  O27   6OE  27  
6OE  H011  H1   H  0  0  N  N  N  101.724   93.041  148.691   1.451  -3.786   3.282  H011  6OE  28  
6OE  H012  H2   H  0  0  N  N  N  101.130   93.863  149.971   2.664  -2.892   3.986  H012  6OE  29  
6OE  H022  H4   H  0  0  N  N  N  100.570   94.423  147.160   3.759  -2.630   1.859  H022  6OE  30  
6OE  H021  H5   H  0  0  N  N  N  101.679   95.357  148.221   3.610  -4.344   2.316  H021  6OE  31  
6OE  H032  H6   H  0  0  N  N  N   99.897   96.165  149.568   2.908  -4.072  -0.014  H032  6OE  32  
6OE  H031  H7   H  0  0  N  N  N   98.759   94.908  148.974   1.485  -4.464   0.981  H031  6OE  33  
6OE  H2    H8   H  0  1  N  N  N   96.403   96.646  149.250   2.289  -2.084  -2.402  H2    6OE  34  
6OE  H092  H9   H  0  0  N  N  N   99.025   97.343  145.464  -0.494  -0.711  -3.042  H092  6OE  35  
6OE  H091  H10  H  0  0  N  N  N   98.006   98.822  145.429  -1.809  -1.210  -1.951  H091  6OE  36  
6OE  H101  H11  H  0  0  N  N  N   96.950   96.574  143.806  -1.991   1.191  -2.671  H101  6OE  37  
6OE  H112  H12  H  0  0  N  N  N   98.627   96.932  141.988   0.393   1.717  -2.862  H112  6OE  38  
6OE  H111  H13  H  0  0  N  N  N   99.373   96.219  143.458  -0.347   2.795  -1.655  H111  6OE  39  
6OE  H142  H14  H  0  0  N  N  N  101.722  100.180  142.055   2.612   1.566   1.254  H142  6OE  40  
6OE  H141  H15  H  0  0  N  N  N  100.002  100.378  141.574   3.351   0.487   0.047  H141  6OE  41  
6OE  H151  H16  H  0  0  N  N  N  100.837   98.828  139.536   4.702   2.379  -0.816  H151  6OE  42  
6OE  H152  H17  H  0  0  N  N  N  102.398   99.616  139.946   3.963   3.457   0.392  H152  6OE  43  
6OE  H161  H18  H  0  0  N  N  N  101.668  101.711  139.320   4.870   2.040   2.213  H161  6OE  44  
6OE  H162  H19  H  0  0  N  N  N   99.945  101.338  139.666   5.609   0.961   1.005  H162  6OE  45  
6OE  H172  H20  H  0  0  N  N  N  100.209   99.650  137.659   6.961   2.853   0.143  H172  6OE  46  
6OE  H171  H21  H  0  0  N  N  N  101.615  100.683  137.232   6.221   3.931   1.350  H171  6OE  47  
6OE  H181  H22  H  0  0  N  N  N   99.593  101.359  135.991   7.867   1.435   1.964  H181  6OE  48  
6OE  H182  H23  H  0  0  N  N  N   98.721  101.624  137.539   8.433   3.116   2.121  H182  6OE  49  
6OE  H3    H24  H  0  1  N  N  N  100.127  102.658  137.112   7.128   2.514   3.172  H3    6OE  50  
6OE  H222  H25  H  0  0  N  N  N   95.037   99.714  141.031  -3.774   0.300   1.411  H222  6OE  51  
6OE  H221  H26  H  0  0  N  N  N   96.396   99.017  140.086  -3.970   2.040   1.093  H221  6OE  52  
6OE  H231  H27  H  0  0  N  N  N   97.993  100.369  141.377  -5.957   1.559  -0.311  H231  6OE  53  
6OE  H232  H28  H  0  0  N  N  N   96.638  101.061  142.332  -5.760  -0.181   0.007  H232  6OE  54  
6OE  H242  H29  H  0  0  N  N  N   95.701  101.827  140.026  -6.051   0.230   2.435  H242  6OE  55  
6OE  H241  H30  H  0  0  N  N  N   97.364  101.513  139.422  -6.248   1.971   2.117  H241  6OE  56  
6OE  H252  H31  H  0  0  N  N  N   98.013  102.969  141.571  -8.234   1.490   0.713  H252  6OE  57  
6OE  H251  H32  H  0  0  N  N  N   96.353  103.610  141.325  -8.038  -0.250   1.031  H251  6OE  58  
6OE  H262  H33  H  0  0  N  N  N   98.036  105.028  140.218  -8.526   1.901   3.141  H262  6OE  59  
6OE  H261  H34  H  0  0  N  N  N   98.605  103.619  139.260  -9.737   0.744   2.539  H261  6OE  60  
6OE  H4    H35  H  0  1  N  N  N   96.945  104.260  139.015  -8.330   0.161   3.459  H4    6OE  61  
#   #
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
6OE  C18  C17   SING  N  N   1  
6OE  C17  C16   SING  N  N   2  
6OE  C16  C15   SING  N  N   3  
6OE  C26  C25   SING  N  N   4  
6OE  C15  C14   SING  N  N   5  
6OE  C24  C25   SING  N  N   6  
6OE  C24  C23   SING  N  N   7  
6OE  C22  C23   SING  N  N   8  
6OE  C22  C21   SING  N  N   9  
6OE  C14  C13   SING  N  N  10  
6OE  O19  C13   DOUB  N  N  11  
6OE  O27  C21   DOUB  N  N  12  
6OE  C13  O12   SING  N  N  13  
6OE  C21  O20   SING  N  N  14  
6OE  C11  O12   SING  N  N  15  
6OE  C11  C10   SING  N  N  16  
6OE  O20  C10   SING  N  N  17  
6OE  C10  C09   SING  N  N  18  
6OE  C09  O08   SING  N  N  19  
6OE  O08  P05   SING  N  N  20  
6OE  O04  P05   SING  N  N  21  
6OE  O04  C03   SING  N  N  22  
6OE  P05  O07   DOUB  N  N  23  
6OE  P05  O06   SING  N  N  24  
6OE  C02  C03   SING  N  N  25  
6OE  C02  N01   SING  N  N  26  
6OE  N01  H011  SING  N  N  27  
6OE  N01  H012  SING  N  N  28  
6OE  C02  H022  SING  N  N  29  
6OE  C02  H021  SING  N  N  30  
6OE  C03  H032  SING  N  N  31  
6OE  C03  H031  SING  N  N  32  
6OE  O06  H2    SING  N  N  33  
6OE  C09  H092  SING  N  N  34  
6OE  C09  H091  SING  N  N  35  
6OE  C10  H101  SING  N  N  36  
6OE  C11  H112  SING  N  N  37  
6OE  C11  H111  SING  N  N  38  
6OE  C14  H142  SING  N  N  39  
6OE  C14  H141  SING  N  N  40  
6OE  C15  H151  SING  N  N  41  
6OE  C15  H152  SING  N  N  42  
6OE  C16  H161  SING  N  N  43  
6OE  C16  H162  SING  N  N  44  
6OE  C17  H172  SING  N  N  45  
6OE  C17  H171  SING  N  N  46  
6OE  C18  H181  SING  N  N  47  
6OE  C18  H182  SING  N  N  48  
6OE  C18  H3    SING  N  N  49  
6OE  C22  H222  SING  N  N  50  
6OE  C22  H221  SING  N  N  51  
6OE  C23  H231  SING  N  N  52  
6OE  C23  H232  SING  N  N  53  
6OE  C24  H242  SING  N  N  54  
6OE  C24  H241  SING  N  N  55  
6OE  C25  H252  SING  N  N  56  
6OE  C25  H251  SING  N  N  57  
6OE  C26  H262  SING  N  N  58  
6OE  C26  H261  SING  N  N  59  
6OE  C26  H4    SING  N  N  60  
#   #
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
6OE  SMILES            ACDLabs               12.01  "NCCOP(=O)(O)OCC(COC(CCCCC)=O)OC(CCCCC)=O"  
6OE  InChI             InChI                 1.03   "InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)/t15-/m0/s1"  
6OE  InChIKey          InChI                 1.03   PELYUHWUVHDSSU-HNNXBMFYSA-N  
6OE  SMILES_CANONICAL  CACTVS                3.385  "CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCC"  
6OE  SMILES            CACTVS                3.385  "CCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCC"  
6OE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "CCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCC"  
6OE  SMILES            "OpenEye OEToolkits"  2.0.4  "CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCC"  
#   #
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
6OE  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate"  
6OE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.4  "[(2~{S})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-hexanoyloxy-propyl] hexanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
6OE  "Create component"  2016-05-12  RCSB  
6OE  "Initial release"   2016-05-25  RCSB  
##
