data_9PE
# 
_chem_comp.id                                    9PE 
_chem_comp.name                                  "(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H60 N O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-SN-PHOSPHATIDYLETHANOLAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-28 
_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                        593.773 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9PE 
_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        3CX5 
_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 
9PE P    P    P 0 1 N N S 12.706 8.533  58.505 -5.574  2.729  -0.696 P    9PE 1   
9PE N    N    N 0 1 N N N 15.090 10.597 62.204 -8.658  0.669  -3.064 N    9PE 2   
9PE O11  O11  O 0 1 N N N 12.847 7.001  58.665 -4.967  1.706  0.389  O11  9PE 3   
9PE O12  O12  O 0 1 N N N 13.006 8.873  57.070 -6.527  3.645  -0.032 O12  9PE 4   
9PE O13  O13  O 0 1 N N N 13.720 9.299  59.434 -6.338  1.901  -1.846 O13  9PE 5   
9PE O14  O14  O 0 1 N N N 11.273 8.969  58.785 -4.378  3.584  -1.355 O14  9PE 6   
9PE C11  C11  C 0 1 N N N 13.620 9.087  60.869 -7.072  2.528  -2.899 C11  9PE 7   
9PE C12  C12  C 0 1 N N N 13.686 10.380 61.735 -7.669  1.455  -3.813 C12  9PE 8   
9PE C1   C1   C 0 1 N N N 11.734 6.230  59.034 -4.321  2.137  1.589  C1   9PE 9   
9PE C2   C2   C 0 1 N N R 12.103 4.795  58.687 -3.866  0.916  2.390  C2   9PE 10  
9PE C3   C3   C 0 1 N N N 12.201 3.849  59.922 -5.062  -0.005 2.639  C3   9PE 11  
9PE O31  O31  O 0 1 N N N 12.557 2.557  59.408 -5.685  -0.343 1.371  O31  9PE 12  
9PE O32  O32  O 0 1 N N N 12.600 1.701  61.487 -7.161  -1.561 2.477  O32  9PE 13  
9PE C31  C31  C 0 1 N N N 12.717 1.598  60.311 -6.756  -1.150 1.415  C31  9PE 14  
9PE C32  C32  C 0 1 N N N 13.091 0.286  59.649 -7.455  -1.545 0.139  C32  9PE 15  
9PE C33  C33  C 0 1 N N N 13.433 0.320  58.166 -8.635  -2.461 0.466  C33  9PE 16  
9PE C34  C34  C 0 1 N N N 13.734 -1.107 57.714 -9.344  -2.862 -0.830 C34  9PE 17  
9PE C35  C35  C 0 1 N N N 13.536 -1.333 56.214 -10.525 -3.779 -0.502 C35  9PE 18  
9PE C36  C36  C 0 1 N N N 13.872 -2.798 55.880 -11.234 -4.179 -1.798 C36  9PE 19  
9PE C37  C37  C 0 1 N N N 13.480 -3.197 54.457 -12.414 -5.096 -1.471 C37  9PE 20  
9PE O21  O21  O 0 1 N N N 11.138 4.292  57.766 -2.849  0.197  1.643  O21  9PE 21  
9PE O22  O22  O 0 1 N N N 13.016 3.946  56.413 -1.313  1.439  2.633  O22  9PE 22  
9PE C21  C21  C 0 1 N N N 11.792 3.894  56.624 -1.573  0.555  1.852  C21  9PE 23  
9PE C22  C22  C 0 1 N N N 10.800 3.361  55.593 -0.463  -0.146 1.111  C22  9PE 24  
9PE C23  C23  C 0 1 N N N 11.492 2.911  54.285 0.883   0.448  1.529  C23  9PE 25  
9PE C24  C24  C 0 1 N N N 11.811 1.434  54.368 2.010   -0.263 0.777  C24  9PE 26  
9PE C25  C25  C 0 1 N N N 11.407 0.711  53.081 3.357   0.331  1.195  C25  9PE 27  
9PE C26  C26  C 0 1 N N N 12.530 0.870  52.063 4.484   -0.381 0.444  C26  9PE 28  
9PE C27  C27  C 0 1 N N N 12.707 -0.372 51.159 5.830   0.213  0.861  C27  9PE 29  
9PE C28  C28  C 0 1 N N N 13.367 -0.158 49.786 6.957   -0.498 0.110  C28  9PE 30  
9PE C29  C29  C 0 1 N N N 14.857 -0.522 49.980 8.303   0.096  0.528  C29  9PE 31  
9PE C2A  C2A  C 0 1 N N N 15.787 -0.135 48.805 9.430   -0.616 -0.224 C2A  9PE 32  
9PE C2B  C2B  C 0 1 N N N 17.025 0.633  49.325 10.777  -0.022 0.194  C2B  9PE 33  
9PE C2C  C2C  C 0 1 N N N 18.252 0.109  48.536 11.903  -0.733 -0.558 C2C  9PE 34  
9PE C2D  C2D  C 0 1 N N N 19.469 -0.028 49.461 13.250  -0.139 -0.140 C2D  9PE 35  
9PE C2E  C2E  C 0 1 N N N 20.539 -0.948 48.841 14.377  -0.851 -0.891 C2E  9PE 36  
9PE C2F  C2F  C 0 1 N N N 20.561 -2.275 49.621 15.723  -0.257 -0.474 C2F  9PE 37  
9PE C2G  C2G  C 0 1 N N N 21.593 -3.270 49.060 16.850  -0.969 -1.225 C2G  9PE 38  
9PE C2H  C2H  C 0 1 N N N 20.872 -4.387 48.277 18.197  -0.374 -0.808 C2H  9PE 39  
9PE C2I  C2I  C 0 1 N N N 21.905 -5.339 47.630 19.323  -1.086 -1.559 C2I  9PE 40  
9PE HN   HN   H 0 1 N N N 15.702 10.645 61.415 -9.370  1.265  -2.670 HN   9PE 41  
9PE HNA  HNA  H 0 1 N N N 15.141 11.453 62.718 -9.067  -0.047 -3.646 HNA  9PE 42  
9PE HO14 HO14 H 0 0 N N N 11.147 9.060  59.722 -3.714  3.046  -1.808 HO14 9PE 43  
9PE H11  H11  H 0 1 N N N 12.653 8.602  61.067 -7.875  3.130  -2.474 H11  9PE 44  
9PE H11A H11A H 0 0 N N N 14.492 8.480  61.153 -6.405  3.167  -3.477 H11A 9PE 45  
9PE H12  H12  H 0 1 N N N 13.022 10.272 62.605 -6.876  0.798  -4.168 H12  9PE 46  
9PE H12A H12A H 0 0 N N N 13.364 11.242 61.131 -8.154  1.933  -4.665 H12A 9PE 47  
9PE H1   H1   H 0 1 N N N 11.527 6.332  60.109 -3.455  2.748  1.335  H1   9PE 48  
9PE H1A  H1A  H 0 1 N N N 10.823 6.554  58.510 -5.018  2.725  2.186  H1A  9PE 49  
9PE H2   H2   H 0 1 N N N 13.111 4.815  58.247 -3.453  1.241  3.345  H2   9PE 50  
9PE H3   H3   H 0 1 N N N 12.966 4.210  60.626 -4.723  -0.916 3.132  H3   9PE 51  
9PE H3A  H3A  H 0 1 N N N 11.250 3.812  60.474 -5.787  0.504  3.275  H3A  9PE 52  
9PE H32  H32  H 0 1 N N N 13.980 -0.094 60.173 -7.819  -0.650 -0.368 H32  9PE 53  
9PE H32A H32A H 0 0 N N N 12.187 -0.337 59.719 -6.755  -2.071 -0.511 H32A 9PE 54  
9PE H33  H33  H 0 1 N N N 12.583 0.722  57.595 -8.271  -3.356 0.972  H33  9PE 55  
9PE H33A H33A H 0 0 N N N 14.307 0.966  57.992 -9.335  -1.935 1.115  H33A 9PE 56  
9PE H34  H34  H 0 1 N N N 14.784 -1.327 57.957 -9.708  -1.968 -1.336 H34  9PE 57  
9PE H34A H34A H 0 0 N N N 13.027 -1.768 58.237 -8.645  -3.388 -1.479 H34A 9PE 58  
9PE H35  H35  H 0 1 N N N 12.491 -1.122 55.943 -10.161 -4.673 0.004  H35  9PE 59  
9PE H35A H35A H 0 0 N N N 14.197 -0.661 55.646 -11.224 -3.253 0.147  H35A 9PE 60  
9PE H36  H36  H 0 1 N N N 14.958 -2.936 55.989 -11.597 -3.285 -2.304 H36  9PE 61  
9PE H36A H36A H 0 0 N N N 13.296 -3.433 56.570 -10.534 -4.705 -2.447 H36A 9PE 62  
9PE H37  H37  H 0 1 N N N 13.386 -2.294 53.835 -13.114 -4.570 -0.821 H37  9PE 63  
9PE H37A H37A H 0 0 N N N 14.254 -3.854 54.034 -12.919 -5.381 -2.393 H37A 9PE 64  
9PE H37B H37B H 0 0 N N N 12.518 -3.730 54.478 -12.050 -5.990 -0.964 H37B 9PE 65  
9PE H22  H22  H 0 1 N N N 10.277 2.496  56.027 -0.481  -1.209 1.351  H22  9PE 66  
9PE H22A H22A H 0 0 N N N 10.104 4.176  55.343 -0.601  -0.013 0.038  H22A 9PE 67  
9PE H23  H23  H 0 1 N N N 10.821 3.094  53.433 0.902   1.512  1.289  H23  9PE 68  
9PE H23A H23A H 0 0 N N N 12.423 3.481  54.147 1.022   0.316  2.602  H23A 9PE 69  
9PE H24  H24  H 0 1 N N N 12.893 1.310  54.522 1.992   -1.326 1.017  H24  9PE 70  
9PE H24A H24A H 0 0 N N N 11.246 1.000  55.206 1.872   -0.131 -0.296 H24A 9PE 71  
9PE H25  H25  H 0 1 N N N 11.242 -0.356 53.290 3.375   1.394  0.955  H25  9PE 72  
9PE H25A H25A H 0 0 N N N 10.476 1.142  52.684 3.495   0.198  2.268  H25A 9PE 73  
9PE H26  H26  H 0 1 N N N 12.296 1.733  51.422 4.465   -1.444 0.684  H26  9PE 74  
9PE H26A H26A H 0 0 N N N 13.467 1.008  52.623 4.345   -0.248 -0.629 H26A 9PE 75  
9PE H27  H27  H 0 1 N N N 13.340 -1.083 51.711 5.848   1.276  0.622  H27  9PE 76  
9PE H27A H27A H 0 0 N N N 11.685 -0.712 50.936 5.969   0.081  1.934  H27A 9PE 77  
9PE H28  H28  H 0 1 N N N 12.903 -0.803 49.025 6.939   -1.561 0.350  H28  9PE 78  
9PE H28A H28A H 0 0 N N N 13.245 0.877  49.434 6.818   -0.366 -0.963 H28A 9PE 79  
9PE H29  H29  H 0 1 N N N 15.215 0.006  50.876 8.322   1.159  0.288  H29  9PE 80  
9PE H29A H29A H 0 0 N N N 14.900 -1.618 50.060 8.442   -0.037 1.601  H29A 9PE 81  
9PE H2A  H2A  H 0 1 N N N 16.119 -1.049 48.292 9.412   -1.679 0.016  H2A  9PE 82  
9PE H2AA H2AA H 0 0 N N N 15.232 0.512  48.109 9.292   -0.483 -1.297 H2AA 9PE 83  
9PE H2B  H2B  H 0 1 N N N 16.900 1.713  49.161 10.795  1.041  -0.046 H2B  9PE 84  
9PE H2BA H2BA H 0 0 N N N 17.158 0.473  50.405 10.915  -0.154 1.267  H2BA 9PE 85  
9PE H2C  H2C  H 0 1 N N N 18.012 -0.876 48.109 11.885  -1.797 -0.318 H2C  9PE 86  
9PE H2CA H2CA H 0 0 N N N 18.492 0.824  47.736 11.765  -0.601 -1.631 H2CA 9PE 87  
9PE H2D  H2D  H 0 1 N N N 19.907 0.968  49.624 13.268  0.924  -0.380 H2D  9PE 88  
9PE H2DA H2DA H 0 0 N N N 19.137 -0.470 50.412 13.389  -0.272 0.933  H2DA 9PE 89  
9PE H2E  H2E  H 0 1 N N N 20.296 -1.142 47.786 14.359  -1.914 -0.651 H2E  9PE 90  
9PE H2EA H2EA H 0 0 N N N 21.526 -0.465 48.896 14.238  -0.718 -1.964 H2EA 9PE 91  
9PE H2F  H2F  H 0 1 N N N 20.818 -2.060 50.669 15.741  0.806  -0.714 H2F  9PE 92  
9PE H2FA H2FA H 0 0 N N N 19.566 -2.735 49.530 15.862  -0.389 0.599  H2FA 9PE 93  
9PE H2G  H2G  H 0 1 N N N 22.282 -2.739 48.386 16.832  -2.032 -0.985 H2G  9PE 94  
9PE H2GA H2GA H 0 0 N N N 22.157 -3.716 49.893 16.712  -0.836 -2.298 H2GA 9PE 95  
9PE H2H  H2H  H 0 1 N N N 20.235 -4.959 48.967 18.215  0.689  -1.047 H2H  9PE 96  
9PE H2HA H2HA H 0 0 N N N 20.258 -3.932 47.486 18.335  -0.507 0.266  H2HA 9PE 97  
9PE H2I  H2I  H 0 1 N N N 21.600 -5.565 46.598 19.305  -2.149 -1.319 H2I  9PE 98  
9PE H2IA H2IA H 0 0 N N N 22.894 -4.857 47.623 19.185  -0.953 -2.632 H2IA 9PE 99  
9PE H2IB H2IB H 0 0 N N N 21.956 -6.273 48.210 20.283  -0.663 -1.261 H2IB 9PE 100 
# 
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 
9PE O12 P    DOUB N N 1  
9PE P   O11  SING N N 2  
9PE P   O14  SING N N 3  
9PE P   O13  SING N N 4  
9PE C12 N    SING N N 5  
9PE N   HN   SING N N 6  
9PE N   HNA  SING N N 7  
9PE O11 C1   SING N N 8  
9PE O13 C11  SING N N 9  
9PE O14 HO14 SING N N 10 
9PE C11 C12  SING N N 11 
9PE C11 H11  SING N N 12 
9PE C11 H11A SING N N 13 
9PE C12 H12  SING N N 14 
9PE C12 H12A SING N N 15 
9PE C2  C1   SING N N 16 
9PE C1  H1   SING N N 17 
9PE C1  H1A  SING N N 18 
9PE O21 C2   SING N N 19 
9PE C2  C3   SING N N 20 
9PE C2  H2   SING N N 21 
9PE O31 C3   SING N N 22 
9PE C3  H3   SING N N 23 
9PE C3  H3A  SING N N 24 
9PE O31 C31  SING N N 25 
9PE C31 O32  DOUB N N 26 
9PE C32 C31  SING N N 27 
9PE C33 C32  SING N N 28 
9PE C32 H32  SING N N 29 
9PE C32 H32A SING N N 30 
9PE C34 C33  SING N N 31 
9PE C33 H33  SING N N 32 
9PE C33 H33A SING N N 33 
9PE C35 C34  SING N N 34 
9PE C34 H34  SING N N 35 
9PE C34 H34A SING N N 36 
9PE C36 C35  SING N N 37 
9PE C35 H35  SING N N 38 
9PE C35 H35A SING N N 39 
9PE C37 C36  SING N N 40 
9PE C36 H36  SING N N 41 
9PE C36 H36A SING N N 42 
9PE C37 H37  SING N N 43 
9PE C37 H37A SING N N 44 
9PE C37 H37B SING N N 45 
9PE C21 O21  SING N N 46 
9PE O22 C21  DOUB N N 47 
9PE C22 C21  SING N N 48 
9PE C23 C22  SING N N 49 
9PE C22 H22  SING N N 50 
9PE C22 H22A SING N N 51 
9PE C23 C24  SING N N 52 
9PE C23 H23  SING N N 53 
9PE C23 H23A SING N N 54 
9PE C25 C24  SING N N 55 
9PE C24 H24  SING N N 56 
9PE C24 H24A SING N N 57 
9PE C26 C25  SING N N 58 
9PE C25 H25  SING N N 59 
9PE C25 H25A SING N N 60 
9PE C27 C26  SING N N 61 
9PE C26 H26  SING N N 62 
9PE C26 H26A SING N N 63 
9PE C28 C27  SING N N 64 
9PE C27 H27  SING N N 65 
9PE C27 H27A SING N N 66 
9PE C28 C29  SING N N 67 
9PE C28 H28  SING N N 68 
9PE C28 H28A SING N N 69 
9PE C2A C29  SING N N 70 
9PE C29 H29  SING N N 71 
9PE C29 H29A SING N N 72 
9PE C2A C2B  SING N N 73 
9PE C2A H2A  SING N N 74 
9PE C2A H2AA SING N N 75 
9PE C2C C2B  SING N N 76 
9PE C2B H2B  SING N N 77 
9PE C2B H2BA SING N N 78 
9PE C2C C2D  SING N N 79 
9PE C2C H2C  SING N N 80 
9PE C2C H2CA SING N N 81 
9PE C2E C2D  SING N N 82 
9PE C2D H2D  SING N N 83 
9PE C2D H2DA SING N N 84 
9PE C2E C2F  SING N N 85 
9PE C2E H2E  SING N N 86 
9PE C2E H2EA SING N N 87 
9PE C2G C2F  SING N N 88 
9PE C2F H2F  SING N N 89 
9PE C2F H2FA SING N N 90 
9PE C2H C2G  SING N N 91 
9PE C2G H2G  SING N N 92 
9PE C2G H2GA SING N N 93 
9PE C2I C2H  SING N N 94 
9PE C2H H2H  SING N N 95 
9PE C2H H2HA SING N N 96 
9PE C2I H2I  SING N N 97 
9PE C2I H2IA SING N N 98 
9PE C2I H2IB SING N N 99 
# 
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 
9PE SMILES           ACDLabs              10.04 O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCC                                                                                                                               
9PE InChI            InChI                1.02b InChI=1/C30H60NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m1/s1/f/h34H 
9PE InChIKey         InChI                1.02b RWBMCOYSJCETON-ZKGWZIBGDE                                                                                                                                                           
9PE SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P@](O)(=O)OCCN                                                                                                                        
9PE SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCC)CO[P](O)(=O)OCCN                                                                                                                          
9PE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P@@](=O)(O)OCCN                                                                                                                       
9PE SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=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 
9PE "SYSTEMATIC NAME" ACDLabs              10.04 "(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate" 
9PE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-heptanoyloxy-propan-2-yl] octadecanoate"          
# 
