data_ELD
# 
_chem_comp.id                                    ELD 
_chem_comp.name                                  (9E)-OCTADEC-9-ENAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H35 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ELAIDOYLAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-02 
_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                        281.477 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ELD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1RGB 
_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 
ELD C1   C1   C 0 1 N N N 2.034  65.986 24.868 -8.240  1.438  -0.185 C1   ELD 1  
ELD N1   N1   N 0 1 N N N 1.617  66.547 26.012 -9.120  2.439  0.019  N1   ELD 2  
ELD O2   O2   O 0 1 N N N 1.694  64.808 24.524 -8.594  0.426  -0.752 O2   ELD 3  
ELD C2   C2   C 0 1 N N N 3.561  66.065 24.553 -6.817  1.577  0.291  C2   ELD 4  
ELD C3   C3   C 0 1 N N N 3.849  65.382 23.189 -6.035  0.311  -0.063 C3   ELD 5  
ELD C4   C4   C 0 1 N N N 5.258  64.889 23.436 -4.590  0.452  0.420  C4   ELD 6  
ELD C5   C5   C 0 1 N N N 5.603  63.552 22.780 -3.808  -0.815 0.066  C5   ELD 7  
ELD C6   C6   C 0 1 N N N 6.433  64.002 21.559 -2.364  -0.674 0.550  C6   ELD 8  
ELD C7   C7   C 0 1 N N N 7.885  63.507 21.620 -1.581  -1.940 0.195  C7   ELD 9  
ELD C8   C8   C 0 1 N N N 8.772  64.304 22.604 -0.137  -1.799 0.679  C8   ELD 10 
ELD C9   C9   C 0 1 N N N 9.445  63.479 23.685 0.634   -3.047 0.330  C9   ELD 11 
ELD C10  C10  C 0 1 N N N 10.501 62.741 23.363 1.753   -2.958 -0.345 C10  ELD 12 
ELD C11  C11  C 0 1 N N N 11.861 63.357 23.369 2.359   -1.607 -0.625 C11  ELD 13 
ELD C12  C12  C 0 1 N N N 12.992 62.443 22.961 3.821   -1.600 -0.174 C12  ELD 14 
ELD C13  C13  C 0 1 N N N 14.045 62.328 24.024 4.436   -0.228 -0.458 C13  ELD 15 
ELD C14  C14  C 0 1 N N N 14.843 61.043 23.867 5.898   -0.222 -0.006 C14  ELD 16 
ELD C15  C15  C 0 1 N N N 15.928 60.938 24.951 6.513   1.150  -0.291 C15  ELD 17 
ELD C16  C16  C 0 1 N N N 17.109 61.905 24.706 7.975   1.157  0.161  C16  ELD 18 
ELD C17  C17  C 0 1 N N N 18.348 61.244 24.078 8.590   2.529  -0.123 C17  ELD 19 
ELD C18  C18  C 0 1 N N N 19.667 61.284 24.885 10.052  2.535  0.328  C18  ELD 20 
ELD HN11 1HN1 H 0 0 N N N 1.889  67.491 26.288 -8.837  3.248  0.473  HN11 ELD 21 
ELD HN12 2HN1 H 0 0 N N N 0.619  66.495 26.218 -10.036 2.350  -0.287 HN12 ELD 22 
ELD H21  1H2  H 0 1 N N N 4.182  65.640 25.375 -6.808  1.719  1.372  H21  ELD 23 
ELD H22  2H2  H 0 1 N N N 3.944  67.112 24.588 -6.354  2.437  -0.192 H22  ELD 24 
ELD H31  1H3  H 0 1 N N N 3.708  66.021 22.286 -6.044  0.169  -1.144 H31  ELD 25 
ELD H32  2H3  H 0 1 N N N 3.113  64.609 22.867 -6.498  -0.549 0.420  H32  ELD 26 
ELD H41  1H4  H 0 1 N N N 5.462  64.843 24.531 -4.581  0.594  1.501  H41  ELD 27 
ELD H42  2H4  H 0 1 N N N 5.996  65.668 23.132 -4.128  1.312  -0.063 H42  ELD 28 
ELD H51  1H5  H 0 1 N N N 4.729  62.901 22.544 -3.817  -0.957 -1.015 H51  ELD 29 
ELD H52  2H5  H 0 1 N N N 6.105  62.813 23.447 -4.271  -1.675 0.550  H52  ELD 30 
ELD H61  1H6  H 0 1 N N N 6.392  65.109 21.432 -2.354  -0.532 1.630  H61  ELD 31 
ELD H62  2H6  H 0 1 N N N 5.944  63.694 20.606 -1.901  0.186  0.066  H62  ELD 32 
ELD H71  1H7  H 0 1 N N N 8.340  63.495 20.602 -1.591  -2.082 -0.885 H71  ELD 33 
ELD H72  2H7  H 0 1 N N N 7.920  62.417 21.853 -2.044  -2.800 0.679  H72  ELD 34 
ELD H81  1H8  H 0 1 N N N 8.184  65.132 23.065 -0.127  -1.657 1.759  H81  ELD 35 
ELD H82  2H8  H 0 1 N N N 9.534  64.893 22.042 0.326   -0.939 0.195  H82  ELD 36 
ELD H9   H9   H 0 1 N N N 9.155  63.413 24.747 0.263   -4.014 0.636  H9   ELD 37 
ELD H10  H10  H 0 1 N N N 10.266 61.694 23.109 2.242   -3.853 -0.700 H10  ELD 38 
ELD H111 1H11 H 0 0 N N N 12.073 63.803 24.369 1.807   -0.841 -0.079 H111 ELD 39 
ELD H112 2H11 H 0 0 N N N 11.866 64.276 22.737 2.308   -1.400 -1.694 H112 ELD 40 
ELD H121 1H12 H 0 0 N N N 13.435 62.761 21.989 4.373   -2.366 -0.719 H121 ELD 41 
ELD H122 2H12 H 0 0 N N N 12.610 61.439 22.663 3.872   -1.807 0.895  H122 ELD 42 
ELD H131 1H13 H 0 0 N N N 13.608 62.418 25.046 3.884   0.537  0.088  H131 ELD 43 
ELD H132 2H13 H 0 0 N N N 14.709 63.224 24.043 4.385   -0.021 -1.527 H132 ELD 44 
ELD H141 1H14 H 0 0 N N N 15.273 60.947 22.843 6.450   -0.987 -0.552 H141 ELD 45 
ELD H142 2H14 H 0 0 N N N 14.182 60.145 23.857 5.950   -0.428 1.062  H142 ELD 46 
ELD H151 1H15 H 0 0 N N N 16.286 59.888 25.059 5.961   1.916  0.255  H151 ELD 47 
ELD H152 2H15 H 0 0 N N N 15.494 61.085 25.968 6.462   1.357  -1.359 H152 ELD 48 
ELD H161 1H16 H 0 0 N N N 17.384 62.431 25.650 8.527   0.391  -0.385 H161 ELD 49 
ELD H162 2H16 H 0 0 N N N 16.779 62.776 24.093 8.027   0.950  1.230  H162 ELD 50 
ELD H171 1H17 H 0 0 N N N 18.523 61.677 23.065 8.039   3.294  0.422  H171 ELD 51 
ELD H172 2H17 H 0 0 N N N 18.109 60.187 23.816 8.539   2.736  -1.192 H172 ELD 52 
ELD H181 1H18 H 0 0 N N N 19.492 60.852 25.898 10.491  3.513  0.125  H181 ELD 53 
ELD H182 2H18 H 0 0 N N N 20.565 60.805 24.430 10.104  2.328  1.397  H182 ELD 54 
ELD H183 3H18 H 0 0 N N N 19.907 62.341 25.147 10.604  1.770  -0.218 H183 ELD 55 
# 
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 
ELD C1  N1   SING N N 1  
ELD C1  O2   DOUB N N 2  
ELD C1  C2   SING N N 3  
ELD N1  HN11 SING N N 4  
ELD N1  HN12 SING N N 5  
ELD C2  C3   SING N N 6  
ELD C2  H21  SING N N 7  
ELD C2  H22  SING N N 8  
ELD C3  C4   SING N N 9  
ELD C3  H31  SING N N 10 
ELD C3  H32  SING N N 11 
ELD C4  C5   SING N N 12 
ELD C4  H41  SING N N 13 
ELD C4  H42  SING N N 14 
ELD C5  C6   SING N N 15 
ELD C5  H51  SING N N 16 
ELD C5  H52  SING N N 17 
ELD C6  C7   SING N N 18 
ELD C6  H61  SING N N 19 
ELD C6  H62  SING N N 20 
ELD C7  C8   SING N N 21 
ELD C7  H71  SING N N 22 
ELD C7  H72  SING N N 23 
ELD C8  C9   SING N N 24 
ELD C8  H81  SING N N 25 
ELD C8  H82  SING N N 26 
ELD C9  C10  DOUB N Z 27 
ELD C9  H9   SING N N 28 
ELD C10 C11  SING N N 29 
ELD C10 H10  SING N N 30 
ELD C11 C12  SING N N 31 
ELD C11 H111 SING N N 32 
ELD C11 H112 SING N N 33 
ELD C12 C13  SING N N 34 
ELD C12 H121 SING N N 35 
ELD C12 H122 SING N N 36 
ELD C13 C14  SING N N 37 
ELD C13 H131 SING N N 38 
ELD C13 H132 SING N N 39 
ELD C14 C15  SING N N 40 
ELD C14 H141 SING N N 41 
ELD C14 H142 SING N N 42 
ELD C15 C16  SING N N 43 
ELD C15 H151 SING N N 44 
ELD C15 H152 SING N N 45 
ELD C16 C17  SING N N 46 
ELD C16 H161 SING N N 47 
ELD C16 H162 SING N N 48 
ELD C17 C18  SING N N 49 
ELD C17 H171 SING N N 50 
ELD C17 H172 SING N N 51 
ELD C18 H181 SING N N 52 
ELD C18 H182 SING N N 53 
ELD C18 H183 SING N N 54 
# 
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 
ELD SMILES           ACDLabs              10.04 O=C(N)CCCCCCC\C=C/CCCCCCCC                                                                                     
ELD InChI            InChI                1.02b InChI=1/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/f/h19H2 
ELD InChIKey         InChI                1.02b FATBGEAMYMYZAF-SDRQFZCRCL                                                                                      
ELD SMILES_CANONICAL CACTVS               3.341 CCCCCCCC\C=C/CCCCCCCC(N)=O                                                                                     
ELD SMILES           CACTVS               3.341 CCCCCCCCC=CCCCCCCCC(N)=O                                                                                       
ELD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCC=CCCCCCCCC(=O)N                                                                                       
ELD SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCC=CCCCCCCCC(=O)N                                                                                       
# 
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 
ELD "SYSTEMATIC NAME" ACDLabs              10.04 (9Z)-octadec-9-enamide 
ELD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 octadec-9-enamide      
# 
