data_2ED
# 
_chem_comp.id                                    2ED 
_chem_comp.name                                  N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H39 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         C2-ceramide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-26 
_chem_comp.pdbx_modified_date                    2009-01-30 
_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                        341.529 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2ED 
_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        2ZXC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
2ED O2   O2   O 0 1 N N N -11.832 -19.754 33.392 6.026   2.787  1.287  O2   2ED 1  
2ED O3   O3   O 0 1 N N N -14.202 -22.786 37.220 7.558   0.210  -1.731 O3   2ED 2  
2ED O1   O1   O 0 1 N N N -12.443 -19.414 37.631 5.918   -1.441 -1.217 O1   2ED 3  
2ED C1   C1   C 0 1 N N R -12.303 -21.513 36.446 6.433   0.272  0.407  C1   2ED 4  
2ED C2   C2   C 0 1 N N R -12.494 -20.835 37.798 6.012   -1.182 0.185  C2   2ED 5  
2ED C3   C3   C 0 1 N N N -11.397 -21.271 38.739 4.672   -1.421 0.832  C3   2ED 6  
2ED C4   C4   C 0 1 N N N -11.689 -22.012 39.804 3.680   -1.901 0.124  C4   2ED 7  
2ED C5   C5   C 0 1 N N N -10.592 -22.447 40.745 2.340   -2.140 0.771  C5   2ED 8  
2ED C6   C6   C 0 1 N N N -11.045 -23.665 41.520 1.256   -1.396 -0.012 C6   2ED 9  
2ED C18  C18  C 0 1 N N N -11.910 -20.652 34.214 5.262   2.409  0.425  C18  2ED 10 
2ED C19  C19  C 0 1 N N N -11.666 -22.087 33.853 4.179   3.328  -0.078 C19  2ED 11 
2ED N    N    N 0 1 N N N -12.217 -20.422 35.487 5.381   1.166  -0.083 N    2ED 12 
2ED C    C    C 0 1 N N N -13.549 -22.293 36.045 7.732   0.549  -0.354 C    2ED 13 
2ED HO3  HO3  H 0 1 N N N -13.564 -22.895 37.915 8.344   0.360  -2.275 HO3  2ED 14 
2ED HO1  HO1  H 0 1 N N N -12.432 -18.995 38.483 5.275   -0.885 -1.678 HO1  2ED 15 
2ED H1   H1   H 0 1 N N N -11.433 -22.185 36.481 6.592   0.446  1.471  H1   2ED 16 
2ED H2   H2   H 0 1 N N N -13.471 -21.120 38.216 6.753   -1.847 0.628  H2   2ED 17 
2ED H3   H3   H 0 1 N N N -10.375 -20.981 38.547 4.530   -1.197 1.878  H3   2ED 18 
2ED H4   H4   H 0 1 N N N -12.711 -22.303 39.996 3.822   -2.125 -0.923 H4   2ED 19 
2ED H5   H5   H 0 1 N N N -9.690  -22.695 40.167 2.121   -3.208 0.769  H5   2ED 20 
2ED H5A  H5A  H 0 1 N N N -10.365 -21.630 41.446 2.362   -1.775 1.798  H5A  2ED 21 
2ED H6   H6   H 0 1 N N N -11.256 -23.370 42.558 1.474   -0.328 -0.010 H6   2ED 22 
2ED H6A  H6A  H 0 1 N N N -11.948 -24.071 41.041 1.234   -1.760 -1.038 H6A  2ED 23 
2ED H19  H19  H 0 1 N N N -11.606 -22.185 32.759 4.239   4.282  0.446  H19  2ED 24 
2ED H19A H19A H 0 0 N N N -10.720 -22.422 34.303 4.310   3.492  -1.148 H19A 2ED 25 
2ED H19B H19B H 0 0 N N N -12.493 -22.706 34.232 3.204   2.875  0.103  H19B 2ED 26 
2ED HN   HN   H 0 1 N N N -12.391 -19.485 35.790 4.769   0.863  -0.772 HN   2ED 27 
2ED H    H    H 0 1 N N N -13.261 -23.139 35.403 8.536   -0.052 0.070  H    2ED 28 
2ED HA   HA   H 0 1 N N N -14.234 -21.632 35.495 7.984   1.606  -0.269 HA   2ED 29 
2ED C10  C10  C 0 1 N N N -9.956  -24.754 41.520 -0.105  -1.639 0.645  C10  2ED 30 
2ED C11  C11  C 0 1 N N N -9.402  -25.308 42.846 -1.189  -0.895 -0.137 C11  2ED 31 
2ED C12  C12  C 0 1 N N N -10.465 -26.061 43.696 -2.549  -1.137 0.519  C12  2ED 32 
2ED C13  C13  C 0 1 N N N -9.870  -26.605 45.024 -3.633  -0.393 -0.263 C13  2ED 33 
2ED C14  C14  C 0 1 N N N -10.911 -27.361 45.891 -4.994  -0.636 0.394  C14  2ED 34 
2ED C15  C15  C 0 1 N N N -10.309 -27.901 47.217 -6.078  0.108  -0.389 C15  2ED 35 
2ED C16  C16  C 0 1 N N N -11.358 -28.655 48.075 -7.438  -0.135 0.268  C16  2ED 36 
2ED C17  C17  C 0 1 N N N -10.767 -29.199 49.402 -8.522  0.609  -0.514 C17  2ED 37 
2ED C181 C181 C 0 0 N N N -11.828 -29.951 50.250 -9.883  0.366  0.142  C181 2ED 38 
2ED C191 C191 C 0 0 N N N -11.260 -30.504 51.583 -10.967 1.110  -0.640 C191 2ED 39 
2ED C20  C20  C 0 1 N N N -12.321 -31.252 52.423 -12.327 0.868  0.017  C20  2ED 40 
2ED H17  H17  H 0 1 N N N -10.390 -25.615 40.991 -0.324  -2.706 0.643  H17  2ED 41 
2ED H18  H18  H 0 1 N N N -9.088  -24.245 41.076 -0.083  -1.274 1.672  H18  2ED 42 
2ED H191 H191 H 0 0 N N N -8.590  -26.012 42.611 -0.970  0.173  -0.135 H191 2ED 43 
2ED H20  H20  H 0 1 N N N -9.059  -24.448 43.440 -1.211  -1.259 -1.164 H20  2ED 44 
2ED H21  H21  H 0 1 N N N -11.281 -25.364 43.936 -2.768  -2.205 0.518  H21  2ED 45 
2ED H22  H22  H 0 1 N N N -10.827 -26.918 43.108 -2.527  -0.773 1.546  H22  2ED 46 
2ED H23  H23  H 0 1 N N N -9.055  -27.301 44.778 -3.414  0.674  -0.261 H23  2ED 47 
2ED H24  H24  H 0 1 N N N -9.519  -25.741 45.607 -3.655  -0.758 -1.290 H24  2ED 48 
2ED H25  H25  H 0 1 N N N -11.727 -26.666 46.138 -5.213  -1.704 0.392  H25  2ED 49 
2ED H26  H26  H 0 1 N N N -11.265 -28.225 45.309 -4.972  -0.271 1.421  H26  2ED 50 
2ED H27  H27  H 0 1 N N N -9.492  -28.596 46.973 -5.859  1.176  -0.387 H27  2ED 51 
2ED H28  H28  H 0 1 N N N -9.950  -27.040 47.801 -6.100  -0.257 -1.416 H28  2ED 52 
2ED H29  H29  H 0 1 N N N -12.174 -27.958 48.318 -7.657  -1.203 0.266  H29  2ED 53 
2ED H30  H30  H 0 1 N N N -11.712 -29.516 47.489 -7.416  0.230  1.295  H30  2ED 54 
2ED H31  H31  H 0 1 N N N -9.951  -29.896 49.163 -8.303  1.677  -0.513 H31  2ED 55 
2ED H32  H32  H 0 1 N N N -10.407 -28.342 49.990 -8.544  0.244  -1.541 H32  2ED 56 
2ED H33  H33  H 0 1 N N N -12.642 -29.249 50.486 -10.101 -0.701 0.140  H33  2ED 57 
2ED H34  H34  H 0 1 N N N -12.176 -30.810 49.658 -9.861  0.731  1.169  H34  2ED 58 
2ED H35  H35  H 0 1 N N N -10.446 -31.206 51.348 -10.748 2.178  -0.638 H35  2ED 59 
2ED H36  H36  H 0 1 N N N -10.910 -29.647 52.176 -10.989 0.746  -1.667 H36  2ED 60 
2ED H37  H37  H 0 1 N N N -11.929 -31.430 53.435 -13.099 1.398  -0.541 H37  2ED 61 
2ED H38  H38  H 0 1 N N N -13.235 -30.643 52.485 -12.546 -0.200 0.015  H38  2ED 62 
2ED H39  H39  H 0 1 N N N -12.553 -32.215 51.946 -12.305 1.232  1.043  H39  2ED 63 
# 
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 
2ED O2   C18  DOUB N N 1  
2ED O3   C    SING N N 2  
2ED O3   HO3  SING N N 3  
2ED O1   C2   SING N N 4  
2ED O1   HO1  SING N N 5  
2ED C1   C2   SING N N 6  
2ED C1   N    SING N N 7  
2ED C1   C    SING N N 8  
2ED C1   H1   SING N N 9  
2ED C2   C3   SING N N 10 
2ED C2   H2   SING N N 11 
2ED C3   C4   DOUB N E 12 
2ED C3   H3   SING N N 13 
2ED C4   C5   SING N N 14 
2ED C4   H4   SING N N 15 
2ED C5   C6   SING N N 16 
2ED C5   H5   SING N N 17 
2ED C5   H5A  SING N N 18 
2ED C6   H6   SING N N 19 
2ED C6   H6A  SING N N 20 
2ED C18  C19  SING N N 21 
2ED C18  N    SING N N 22 
2ED C19  H19  SING N N 23 
2ED C19  H19A SING N N 24 
2ED C19  H19B SING N N 25 
2ED N    HN   SING N N 26 
2ED C    H    SING N N 27 
2ED C    HA   SING N N 28 
2ED C6   C10  SING N N 29 
2ED C10  C11  SING N N 30 
2ED C11  C12  SING N N 31 
2ED C12  C13  SING N N 32 
2ED C13  C14  SING N N 33 
2ED C14  C15  SING N N 34 
2ED C15  C16  SING N N 35 
2ED C16  C17  SING N N 36 
2ED C17  C181 SING N N 37 
2ED C181 C191 SING N N 38 
2ED C191 C20  SING N N 39 
2ED C10  H17  SING N N 40 
2ED C10  H18  SING N N 41 
2ED C11  H191 SING N N 42 
2ED C11  H20  SING N N 43 
2ED C12  H21  SING N N 44 
2ED C12  H22  SING N N 45 
2ED C13  H23  SING N N 46 
2ED C13  H24  SING N N 47 
2ED C14  H25  SING N N 48 
2ED C14  H26  SING N N 49 
2ED C15  H27  SING N N 50 
2ED C15  H28  SING N N 51 
2ED C16  H29  SING N N 52 
2ED C16  H30  SING N N 53 
2ED C17  H31  SING N N 54 
2ED C17  H32  SING N N 55 
2ED C181 H33  SING N N 56 
2ED C181 H34  SING N N 57 
2ED C191 H35  SING N N 58 
2ED C191 H36  SING N N 59 
2ED C20  H37  SING N N 60 
2ED C20  H38  SING N N 61 
2ED C20  H39  SING N N 62 
# 
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 
2ED SMILES           ACDLabs              10.04 O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)C                                                                                                                            
2ED InChI            InChI                1.02b InChI=1/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20-/m1/s1/f/h21H 
2ED InChIKey         InChI                1.02b BLTCBVOJNNKFKC-FLZMHNBODJ                                                                                                                                     
2ED SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)NC(C)=O                                                                                                                  
2ED SMILES           CACTVS               3.341 CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(C)=O                                                                                                                        
2ED SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCC\C=C\[C@H]([C@@H](CO)NC(=O)C)O                                                                                                                   
2ED SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC=CC(C(CO)NC(=O)C)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 
2ED "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide 
2ED "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(E,2R,3R)-1,3-dihydroxyoctadec-4-en-2-yl]ethanamide                
# 
