data_1T9
# 
_chem_comp.id                                    1T9 
_chem_comp.name                                  "(2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl dihydrogen phosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H52 N O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-28 
_chem_comp.pdbx_modified_date                    2013-07-12 
_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                        505.668 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1T9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4KF6 
_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 
1T9 CAI CAI C 0 1 N N N -23.637 -0.545  29.622 10.405 -0.069  0.206  CAI 1T9 1  
1T9 CAJ CAJ C 0 1 N N N -22.766 -1.077  30.762 9.121  0.417   -0.469 CAJ 1T9 2  
1T9 CAK CAK C 0 1 N N N -21.941 -2.264  30.262 8.008  0.532   0.575  CAK 1T9 3  
1T9 CAL CAL C 0 1 N N N -21.785 -3.287  31.389 6.724  1.018   -0.100 CAL 1T9 4  
1T9 CAM CAM C 0 1 N N N -21.215 -4.589  30.822 5.611  1.133   0.944  CAM 1T9 5  
1T9 CAN CAN C 0 1 N N N -21.293 -5.687  31.884 4.327  1.620   0.269  CAN 1T9 6  
1T9 CAO CAO C 0 1 N N N -20.582 -6.942  31.375 3.215  1.735   1.313  CAO 1T9 7  
1T9 CAP CAP C 0 1 N N N -19.460 -7.322  32.343 1.931  2.222   0.638  CAP 1T9 8  
1T9 CAQ CAQ C 0 1 N N N -20.066 -7.889  33.629 0.818  2.337   1.682  CAQ 1T9 9  
1T9 CAE CAE C 0 1 N N N -19.105 -7.650  34.795 -0.447 2.816   1.017  CAE 1T9 10 
1T9 CAD CAD C 0 1 N N N -19.745 -7.709  36.183 -1.552 2.122   1.135  CAD 1T9 11 
1T9 CAC CAC C 0 1 N N R -18.784 -7.469  37.349 -2.817 2.601   0.470  CAC 1T9 12 
1T9 OAR OAR O 0 1 N N N -19.258 -6.378  38.143 -2.532 3.759   -0.318 OAR 1T9 13 
1T9 CAB CAB C 0 1 N N S -18.702 -8.731  38.211 -3.370 1.495   -0.431 CAB 1T9 14 
1T9 CAA CAA C 0 1 N N N -17.801 -8.467  39.419 -4.667 1.973   -1.087 CAA 1T9 15 
1T9 OBB OBB O 0 1 N N N -18.069 -7.162  39.940 -5.589 2.385   -0.076 OBB 1T9 16 
1T9 PAX PAX P 0 1 N N N -16.966 -6.415  40.857 -7.061 2.947   -0.408 PAX 1T9 17 
1T9 OAY OAY O 0 1 N N N -16.691 -4.996  40.130 -7.788 1.964   -1.241 OAY 1T9 18 
1T9 OAZ OAZ O 0 1 N N N -15.603 -7.266  40.668 -7.866 3.188   0.965  OAZ 1T9 19 
1T9 OBA OBA O 0 1 N N N -17.378 -6.277  42.272 -6.935 4.339   -1.208 OBA 1T9 20 
1T9 NAW NAW N 0 1 N N N -18.145 -9.834  37.415 -3.641 0.301   0.373  NAW 1T9 21 
1T9 CAU CAU C 0 1 N N N -18.358 -11.118 37.734 -3.644 -0.915  -0.207 CAU 1T9 22 
1T9 OAV OAV O 0 1 N N N -19.025 -11.485 38.701 -3.422 -1.021  -1.394 OAV 1T9 23 
1T9 CAT CAT C 0 1 N N N -17.704 -12.134 36.796 -3.923 -2.144  0.620  CAT 1T9 24 
1T9 CBC CBC C 0 1 N N N -18.779 -12.806 35.940 -3.867 -3.384  -0.274 CBC 1T9 25 
1T9 CBD CBD C 0 1 N N N -18.706 -12.264 34.511 -4.150 -4.632  0.565  CBD 1T9 26 
1T9 CBE CBE C 0 1 N N N -19.636 -13.078 33.609 -4.094 -5.872  -0.329 CBE 1T9 27 
1T9 CBF CBF C 0 1 N N N -20.943 -12.312 33.399 -4.377 -7.119  0.511  CBF 1T9 28 
1T9 CBG CBG C 0 1 N N N -22.128 -13.227 33.715 -4.320 -8.359  -0.383 CBG 1T9 29 
1T9 CBH CBH C 0 1 N N N -22.616 -13.894 32.427 -4.604 -9.607  0.456  CBH 1T9 30 
1T9 H1  H1  H 0 1 N N N -24.489 -1.214  29.433 10.702 0.641   0.977  H1  1T9 31 
1T9 H2  H2  H 0 1 N N N -24.007 0.466   29.849 10.230 -1.045  0.659  H2  1T9 32 
1T9 H4  H4  H 0 1 N N N -22.091 -0.281  31.109 9.296  1.393   -0.922 H4  1T9 33 
1T9 H5  H5  H 0 1 N N N -23.409 -1.401  31.594 8.824  -0.294  -1.240 H5  1T9 34 
1T9 H6  H6  H 0 1 N N N -22.453 -2.733  29.409 7.833  -0.444  1.028  H6  1T9 35 
1T9 H7  H7  H 0 1 N N N -20.948 -1.913  29.945 8.305  1.243   1.346  H7  1T9 36 
1T9 H8  H8  H 0 1 N N N -21.101 -2.889  32.153 6.899  1.994   -0.553 H8  1T9 37 
1T9 H9  H9  H 0 1 N N N -22.767 -3.484  31.844 6.427  0.308   -0.871 H9  1T9 38 
1T9 H10 H10 H 0 1 N N N -21.798 -4.891  29.940 5.436  0.158   1.397  H10 1T9 39 
1T9 H11 H11 H 0 1 N N N -20.165 -4.434  30.532 5.909  1.844   1.715  H11 1T9 40 
1T9 H12 H12 H 0 1 N N N -20.806 -5.339  32.807 4.502  2.596   -0.184 H12 1T9 41 
1T9 H13 H13 H 0 1 N N N -22.347 -5.922  32.091 4.030  0.909   -0.502 H13 1T9 42 
1T9 H14 H14 H 0 1 N N N -21.303 -7.770  31.307 3.040  0.759   1.766  H14 1T9 43 
1T9 H15 H15 H 0 1 N N N -20.156 -6.744  30.380 3.512  2.446   2.084  H15 1T9 44 
1T9 H16 H16 H 0 1 N N N -18.814 -8.081  31.876 2.106  3.197   0.184  H16 1T9 45 
1T9 H17 H17 H 0 1 N N N -18.863 -6.429  32.581 1.633  1.511   -0.133 H17 1T9 46 
1T9 H18 H18 H 0 1 N N N -21.024 -7.388  33.835 0.643  1.361   2.135  H18 1T9 47 
1T9 H19 H19 H 0 1 N N N -20.235 -8.969  33.509 1.115  3.047   2.453  H19 1T9 48 
1T9 H20 H20 H 0 1 N N N -18.053 -7.454  34.649 -0.442 3.731   0.444  H20 1T9 49 
1T9 H21 H21 H 0 1 N N N -20.797 -7.905  36.329 -1.557 1.207   1.708  H21 1T9 50 
1T9 H22 H22 H 0 1 N N N -17.785 -7.244  36.948 -3.555 2.853   1.232  H22 1T9 51 
1T9 H23 H23 H 0 1 N N N -18.661 -6.230  38.867 -1.945 3.590   -1.068 H23 1T9 52 
1T9 H24 H24 H 0 1 N N N -19.710 -8.994  38.563 -2.639 1.255   -1.202 H24 1T9 53 
1T9 H25 H25 H 0 1 N N N -18.000 -9.220  40.196 -4.451 2.814   -1.747 H25 1T9 54 
1T9 H26 H26 H 0 1 N N N -16.747 -8.529  39.110 -5.102 1.159   -1.667 H26 1T9 55 
1T9 H27 H27 H 0 1 N N N -14.970 -6.748  40.185 -8.762 3.528   0.841  H27 1T9 56 
1T9 H28 H28 H 0 1 N N N -17.408 -5.357  42.505 -6.468 5.032   -0.721 H28 1T9 57 
1T9 H29 H29 H 0 1 N N N -17.590 -9.620  36.611 -3.819 0.386   1.323  H29 1T9 58 
1T9 H30 H30 H 0 1 N N N -17.179 -12.897 37.390 -3.174 -2.230  1.408  H30 1T9 59 
1T9 H31 H31 H 0 1 N N N -16.984 -11.619 36.143 -4.914 -2.064  1.068  H31 1T9 60 
1T9 H32 H32 H 0 1 N N N -19.772 -12.592 36.363 -4.615 -3.299  -1.062 H32 1T9 61 
1T9 H33 H33 H 0 1 N N N -18.612 -13.893 35.929 -2.876 -3.465  -0.722 H33 1T9 62 
1T9 H34 H34 H 0 1 N N N -17.673 -12.344 34.141 -3.401 -4.717  1.353  H34 1T9 63 
1T9 H35 H35 H 0 1 N N N -19.018 -11.209 34.503 -5.141 -4.551  1.013  H35 1T9 64 
1T9 H36 H36 H 0 1 N N N -19.851 -14.047 34.083 -4.842 -5.786  -1.116 H36 1T9 65 
1T9 H37 H37 H 0 1 N N N -19.149 -13.246 32.637 -3.103 -5.952  -0.776 H37 1T9 66 
1T9 H38 H38 H 0 1 N N N -20.967 -11.438 34.066 -3.628 -7.205  1.298  H38 1T9 67 
1T9 H39 H39 H 0 1 N N N -21.007 -11.977 32.353 -5.367 -7.039  0.958  H39 1T9 68 
1T9 H40 H40 H 0 1 N N N -22.944 -12.632 34.152 -5.069 -8.274  -1.171 H40 1T9 69 
1T9 H41 H41 H 0 1 N N N -21.813 -14.000 34.432 -3.330 -8.440  -0.831 H41 1T9 70 
1T9 H42 H42 H 0 1 N N N -23.468 -14.552 32.654 -5.594 -9.526  0.904  H42 1T9 71 
1T9 H43 H43 H 0 1 N N N -22.931 -13.121 31.710 -4.563 -10.490 -0.181 H43 1T9 72 
1T9 H44 H44 H 0 1 N N N -21.800 -14.489 31.990 -3.855 -9.692  1.244  H44 1T9 73 
1T9 C1  C1  C 0 1 N N N ?       ?       ?      11.518 -0.184  -0.838 C1  1T9 74 
1T9 C2  C2  C 0 1 N N N ?       ?       ?      12.802 -0.671  -0.163 C2  1T9 75 
1T9 C3  C3  C 0 1 N N N ?       ?       ?      13.914 -0.786  -1.207 C3  1T9 76 
1T9 C4  C4  C 0 1 N N N ?       ?       ?      15.198 -1.273  -0.532 C4  1T9 77 
1T9 H3  H3  H 0 1 N N N ?       ?       ?      11.220 -0.896  -1.609 H3  1T9 78 
1T9 H45 H45 H 0 1 N N N ?       ?       ?      11.693 0.791   -1.291 H45 1T9 79 
1T9 H46 H46 H 0 1 N N N ?       ?       ?      13.099 0.040   0.608  H46 1T9 80 
1T9 H47 H47 H 0 1 N N N ?       ?       ?      12.627 -1.647  0.290  H47 1T9 81 
1T9 H48 H48 H 0 1 N N N ?       ?       ?      13.617 -1.497  -1.978 H48 1T9 82 
1T9 H49 H49 H 0 1 N N N ?       ?       ?      14.089 0.190   -1.660 H49 1T9 83 
1T9 H50 H50 H 0 1 N N N ?       ?       ?      15.496 -0.562  0.239  H50 1T9 84 
1T9 H51 H51 H 0 1 N N N ?       ?       ?      15.023 -2.248  -0.079 H51 1T9 85 
1T9 H52 H52 H 0 1 N N N ?       ?       ?      15.991 -1.355  -1.276 H52 1T9 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 
1T9 CAI CAJ SING N N 1  
1T9 CAK CAJ SING N N 2  
1T9 CAK CAL SING N N 3  
1T9 CAM CAL SING N N 4  
1T9 CAM CAN SING N N 5  
1T9 CAO CAN SING N N 6  
1T9 CAO CAP SING N N 7  
1T9 CAP CAQ SING N N 8  
1T9 CBH CBG SING N N 9  
1T9 CBF CBE SING N N 10 
1T9 CBF CBG SING N N 11 
1T9 CBE CBD SING N N 12 
1T9 CAQ CAE SING N N 13 
1T9 CBD CBC SING N N 14 
1T9 CAE CAD DOUB N E 15 
1T9 CBC CAT SING N N 16 
1T9 CAD CAC SING N N 17 
1T9 CAT CAU SING N N 18 
1T9 CAC OAR SING N N 19 
1T9 CAC CAB SING N N 20 
1T9 NAW CAU SING N N 21 
1T9 NAW CAB SING N N 22 
1T9 CAU OAV DOUB N N 23 
1T9 CAB CAA SING N N 24 
1T9 CAA OBB SING N N 25 
1T9 OBB PAX SING N N 26 
1T9 OAY PAX DOUB N N 27 
1T9 OAZ PAX SING N N 28 
1T9 PAX OBA SING N N 29 
1T9 CAI H1  SING N N 30 
1T9 CAI H2  SING N N 31 
1T9 CAJ H4  SING N N 32 
1T9 CAJ H5  SING N N 33 
1T9 CAK H6  SING N N 34 
1T9 CAK H7  SING N N 35 
1T9 CAL H8  SING N N 36 
1T9 CAL H9  SING N N 37 
1T9 CAM H10 SING N N 38 
1T9 CAM H11 SING N N 39 
1T9 CAN H12 SING N N 40 
1T9 CAN H13 SING N N 41 
1T9 CAO H14 SING N N 42 
1T9 CAO H15 SING N N 43 
1T9 CAP H16 SING N N 44 
1T9 CAP H17 SING N N 45 
1T9 CAQ H18 SING N N 46 
1T9 CAQ H19 SING N N 47 
1T9 CAE H20 SING N N 48 
1T9 CAD H21 SING N N 49 
1T9 CAC H22 SING N N 50 
1T9 OAR H23 SING N N 51 
1T9 CAB H24 SING N N 52 
1T9 CAA H25 SING N N 53 
1T9 CAA H26 SING N N 54 
1T9 OAZ H27 SING N N 55 
1T9 OBA H28 SING N N 56 
1T9 NAW H29 SING N N 57 
1T9 CAT H30 SING N N 58 
1T9 CAT H31 SING N N 59 
1T9 CBC H32 SING N N 60 
1T9 CBC H33 SING N N 61 
1T9 CBD H34 SING N N 62 
1T9 CBD H35 SING N N 63 
1T9 CBE H36 SING N N 64 
1T9 CBE H37 SING N N 65 
1T9 CBF H38 SING N N 66 
1T9 CBF H39 SING N N 67 
1T9 CBG H40 SING N N 68 
1T9 CBG H41 SING N N 69 
1T9 CBH H42 SING N N 70 
1T9 CBH H43 SING N N 71 
1T9 CBH H44 SING N N 72 
1T9 CAI C1  SING N N 73 
1T9 C1  C2  SING N N 74 
1T9 C2  C3  SING N N 75 
1T9 C3  C4  SING N N 76 
1T9 C1  H3  SING N N 77 
1T9 C1  H45 SING N N 78 
1T9 C2  H46 SING N N 79 
1T9 C2  H47 SING N N 80 
1T9 C3  H48 SING N N 81 
1T9 C3  H49 SING N N 82 
1T9 C4  H50 SING N N 83 
1T9 C4  H51 SING N N 84 
1T9 C4  H52 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 
1T9 SMILES           ACDLabs              12.01 "O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC"                                                                                                                                                      
1T9 InChI            InChI                1.03  "InChI=1S/C26H52NO6P/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32)/b21-19+/t24-,25+/m0/s1" 
1T9 InChIKey         InChI                1.03  VSSNYUXSRXINIP-WRBRXSDHSA-N                                                                                                                                                                              
1T9 SMILES_CANONICAL CACTVS               3.370 "CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[P](O)(O)=O)NC(=O)CCCCCCC"                                                                                                                                           
1T9 SMILES           CACTVS               3.370 "CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(O)=O)NC(=O)CCCCCCC"                                                                                                                                                
1T9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCC)O"                                                                                                                                              
1T9 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCC)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 
1T9 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl dihydrogen phosphate" 
1T9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(E,2S,3R)-2-(octanoylamino)-3-oxidanyl-octadec-4-enyl] dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1T9 "Create component" 2013-05-28 RCSB 
1T9 "Initial release"  2013-07-17 RCSB 
# 
