data_NE6
# 
_chem_comp.id                                    NE6 
_chem_comp.name                                  "methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexylidene]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H31 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-25 
_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                        417.495 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NE6 
_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        3DXJ 
_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 
NE6 O1   O1   O 0 1 N N N 163.881 -30.225 43.733 -0.029  -0.068 -0.360 O1   NE6 1  
NE6 C2   C2   C 0 1 N N N 164.773 -29.168 43.656 0.850   0.638  -1.107 C2   NE6 2  
NE6 C3   C3   C 0 1 N N S 164.177 -27.813 43.452 1.797   1.562  -0.365 C3   NE6 3  
NE6 O2   O2   O 0 1 N N N 165.989 -29.355 43.757 0.880   0.537  -2.310 O2   NE6 4  
NE6 C4   C4   C 0 1 N N N 162.803 -27.674 43.345 0.974   2.324  0.651  C4   NE6 5  
NE6 C5   C5   C 0 1 N N N 161.914 -28.821 43.433 -0.257  1.783  1.071  C5   NE6 6  
NE6 C6   C6   C 0 1 N N N 162.449 -30.064 43.624 -0.722  0.629  0.562  C6   NE6 7  
NE6 C7   C7   C 0 1 N N R 161.689 -31.386 43.750 -2.053  0.102  1.034  C7   NE6 8  
NE6 C8   C8   C 0 1 N N N 160.488 -31.467 42.785 -1.860  -1.278 1.666  C8   NE6 9  
NE6 C9   C9   C 0 1 N N N 161.182 -31.635 45.201 -3.008  -0.011 -0.156 C9   NE6 10 
NE6 C10  C10  C 0 1 N N N 162.009 -32.674 46.007 -4.394  -0.427 0.340  C10  NE6 11 
NE6 C11  C11  C 0 1 N N N 161.321 -33.031 47.307 -5.349  -0.540 -0.850 C11  NE6 12 
NE6 C12  C12  C 0 1 N N N 161.673 -34.059 48.100 -6.714  -0.950 -0.361 C12  NE6 13 
NE6 C13  C13  C 0 1 N N N 161.261 -35.332 50.152 -8.972  -0.596 -0.219 C13  NE6 14 
NE6 C14  C14  C 0 1 N N N 160.608 -36.352 52.292 -11.333 -0.303 -0.021 C14  NE6 15 
NE6 C15  C15  C 0 1 N N N 165.076 -26.627 43.367 2.859   0.753  0.335  C15  NE6 16 
NE6 C16  C16  C 0 1 N N N 165.885 -26.260 44.604 4.062   0.446  -0.329 C16  NE6 17 
NE6 C17  C17  C 0 1 N N N 167.373 -26.225 44.334 4.288   0.927  -1.740 C17  NE6 18 
NE6 C18  C18  C 0 1 N N N 165.244 -26.016 45.787 5.019   -0.282 0.301  C18  NE6 19 
NE6 C19  C19  C 0 1 N N N 165.830 -25.655 47.081 6.267   -0.600 -0.388 C19  NE6 20 
NE6 C20  C20  C 0 1 N N N 165.161 -25.425 48.254 7.208   -1.317 0.233  C20  NE6 21 
NE6 C21  C21  C 0 1 N N N 163.672 -25.503 48.447 6.983   -1.797 1.643  C21  NE6 22 
NE6 C22  C22  C 0 1 N N N 165.926 -25.063 49.525 8.496   -1.645 -0.478 C22  NE6 23 
NE6 C23  C23  C 0 1 N N N 165.693 -23.613 49.972 9.560   -0.608 -0.111 C23  NE6 24 
NE6 C24  C24  C 0 1 N N N 166.456 -23.303 51.244 10.867  -0.942 -0.832 C24  NE6 25 
NE6 N12  N12  N 0 1 N N N 160.989 -34.307 49.261 -7.751  -0.230 -0.656 N12  NE6 26 
NE6 O14  O14  O 0 1 N N N 160.441 -35.378 51.241 -10.050 0.152  -0.526 O14  NE6 27 
NE6 O13  O13  O 0 1 N N N 162.161 -36.163 50.020 -9.101  -1.602 0.451  O13  NE6 28 
NE6 O4   O4   O 0 1 N N N 162.171 -26.463 43.153 1.369   3.383  1.096  O4   NE6 29 
NE6 O15  O15  O 0 1 N N N 165.172 -25.974 42.327 2.677   0.366  1.472  O15  NE6 30 
NE6 H3   H3   H 0 1 N N N 163.439 -27.014 43.286 2.261   2.257  -1.064 H3   NE6 31 
NE6 H5   H5   H 0 1 N N N 160.845 -28.692 43.349 -0.838  2.306  1.817  H5   NE6 32 
NE6 H7   H7   H 0 1 N N N 162.416 -32.166 43.482 -2.473  0.785  1.773  H7   NE6 33 
NE6 H8   H8   H 0 1 N N N 159.553 -31.486 43.364 -1.440  -1.960 0.927  H8   NE6 34 
NE6 H8A  H8A  H 0 1 N N N 160.491 -30.589 42.122 -1.179  -1.197 2.514  H8A  NE6 35 
NE6 H8B  H8B  H 0 1 N N N 160.564 -32.383 42.181 -2.822  -1.659 2.007  H8B  NE6 36 
NE6 H9   H9   H 0 1 N N N 161.227 -30.678 45.741 -3.076  0.953  -0.660 H9   NE6 37 
NE6 H9A  H9A  H 0 1 N N N 160.165 -32.044 45.112 -2.632  -0.760 -0.853 H9A  NE6 38 
NE6 H10  H10  H 0 1 N N N 162.123 -33.586 45.402 -4.326  -1.391 0.844  H10  NE6 39 
NE6 H10A H10A H 0 0 N N N 162.990 -32.235 46.240 -4.770  0.322  1.038  H10A NE6 40 
NE6 H11  H11  H 0 1 N N N 161.437 -32.138 47.939 -5.417  0.424  -1.354 H11  NE6 41 
NE6 H11A H11A H 0 0 N N N 160.340 -33.369 46.943 -4.973  -1.289 -1.547 H11A NE6 42 
NE6 H12  H12  H 0 1 N N N 162.501 -34.693 47.819 -6.829  -1.843 0.235  H12  NE6 43 
NE6 H14  H14  H 0 1 N N N 160.651 -37.360 51.855 -12.114 0.388  -0.339 H14  NE6 44 
NE6 H14A H14A H 0 0 N N N 161.543 -36.148 52.835 -11.546 -1.297 -0.414 H14A NE6 45 
NE6 H14B H14B H 0 0 N N N 159.758 -36.290 52.988 -11.303 -0.340 1.068  H14B NE6 46 
NE6 H17  H17  H 0 1 N N N 167.549 -26.217 43.248 4.763   1.907  -1.718 H17  NE6 47 
NE6 H17A H17A H 0 0 N N N 167.806 -25.319 44.783 4.933   0.222  -2.264 H17A NE6 48 
NE6 H17B H17B H 0 0 N N N 167.846 -27.115 44.775 3.331   0.997  -2.257 H17B NE6 49 
NE6 H18  H18  H 0 1 N N N 164.168 -26.100 45.765 4.857   -0.626 1.312  H18  NE6 50 
NE6 H19  H19  H 0 1 N N N 166.905 -25.560 47.113 6.429   -0.256 -1.398 H19  NE6 51 
NE6 H21  H21  H 0 1 N N N 163.442 -25.522 49.522 6.508   -2.778 1.622  H21  NE6 52 
NE6 H21A H21A H 0 0 N N N 163.196 -24.625 47.986 7.939   -1.867 2.161  H21A NE6 53 
NE6 H21B H21B H 0 0 N N N 163.289 -26.419 47.974 6.337   -1.092 2.168  H21B NE6 54 
NE6 H22  H22  H 0 1 N N N 165.592 -25.732 50.332 8.835   -2.636 -0.176 H22  NE6 55 
NE6 H22A H22A H 0 0 N N N 166.999 -25.175 49.309 8.331   -1.630 -1.555 H22A NE6 56 
NE6 H23  H23  H 0 1 N N N 166.036 -22.935 49.176 9.221   0.383  -0.413 H23  NE6 57 
NE6 H23A H23A H 0 0 N N N 164.619 -23.475 50.166 9.725   -0.623 0.966  H23A NE6 58 
NE6 H24  H24  H 0 1 N N N 167.530 -23.228 51.019 11.625  -0.203 -0.571 H24  NE6 59 
NE6 H24A H24A H 0 0 N N N 166.101 -22.349 51.661 11.206  -1.933 -0.530 H24A NE6 60 
NE6 H24B H24B H 0 0 N N N 166.290 -24.107 51.976 10.702  -0.927 -1.910 H24B NE6 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 
NE6 C6  O1   SING N N 1  
NE6 C2  O1   SING N N 2  
NE6 C3  C2   SING N N 3  
NE6 C2  O2   DOUB N N 4  
NE6 C4  C3   SING N N 5  
NE6 C15 C3   SING N N 6  
NE6 C3  H3   SING N N 7  
NE6 O4  C4   DOUB N N 8  
NE6 C4  C5   SING N N 9  
NE6 C5  C6   DOUB N N 10 
NE6 C5  H5   SING N N 11 
NE6 C6  C7   SING N N 12 
NE6 C8  C7   SING N N 13 
NE6 C7  C9   SING N N 14 
NE6 C7  H7   SING N N 15 
NE6 C8  H8   SING N N 16 
NE6 C8  H8A  SING N N 17 
NE6 C8  H8B  SING N N 18 
NE6 C9  C10  SING N N 19 
NE6 C9  H9   SING N N 20 
NE6 C9  H9A  SING N N 21 
NE6 C10 C11  SING N N 22 
NE6 C10 H10  SING N N 23 
NE6 C10 H10A SING N N 24 
NE6 C11 C12  SING N N 25 
NE6 C11 H11  SING N N 26 
NE6 C11 H11A SING N N 27 
NE6 C12 N12  DOUB N N 28 
NE6 C12 H12  SING N N 29 
NE6 N12 C13  SING N N 30 
NE6 O13 C13  DOUB N N 31 
NE6 C13 O14  SING N N 32 
NE6 O14 C14  SING N N 33 
NE6 C14 H14  SING N E 34 
NE6 C14 H14A SING N N 35 
NE6 C14 H14B SING N N 36 
NE6 O15 C15  DOUB N N 37 
NE6 C15 C16  SING N N 38 
NE6 C17 C16  SING N N 39 
NE6 C16 C18  DOUB N N 40 
NE6 C17 H17  SING N E 41 
NE6 C17 H17A SING N N 42 
NE6 C17 H17B SING N N 43 
NE6 C18 C19  SING N N 44 
NE6 C18 H18  SING N N 45 
NE6 C19 C20  DOUB N N 46 
NE6 C19 H19  SING N N 47 
NE6 C20 C21  SING N N 48 
NE6 C20 C22  SING N N 49 
NE6 C21 H21  SING N N 50 
NE6 C21 H21A SING N N 51 
NE6 C21 H21B SING N N 52 
NE6 C22 C23  SING N N 53 
NE6 C22 H22  SING N N 54 
NE6 C22 H22A SING N N 55 
NE6 C23 C24  SING N N 56 
NE6 C23 H23  SING N N 57 
NE6 C23 H23A SING N N 58 
NE6 C24 H24  SING N N 59 
NE6 C24 H24A SING N N 60 
NE6 C24 H24B SING N N 61 
# 
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 
NE6 SMILES           ACDLabs              10.04 O=C(\C(=C\C=C(/C)CCC)C)C1C(=O)C=C(OC1=O)C(C)CCC\C=N\C(=O)OC                                                                                                            
NE6 InChI            InChI                1.02b InChI=1/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,20H,6-10H2,1-5H3/b15-11+,17-12+,24-13+/t16-,20?/m1/s1 
NE6 InChIKey         InChI                1.02b LTDLIPXLSBMTFP-FSAISGGABU                                                                                                                                              
NE6 SMILES_CANONICAL CACTVS               3.341 CCCC(/C)=C/C=C(C)/C(=O)[C@H]1C(=O)OC(=CC1=O)[C@H](C)CCCC=NC(=O)OC                                                                                                      
NE6 SMILES           CACTVS               3.341 CCCC(C)=CC=C(C)C(=O)[CH]1C(=O)OC(=CC1=O)[CH](C)CCCC=NC(=O)OC                                                                                                           
NE6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC/C(=C/C=C(\C)/C(=O)C1C(=O)C=C(OC1=O)[C@H](C)CCC\C=N\C(=O)OC)/C                                                                                                      
NE6 SMILES           "OpenEye OEToolkits" 1.5.0 CCCC(=CC=C(C)C(=O)C1C(=O)C=C(OC1=O)C(C)CCCC=NC(=O)OC)C                                                                                                                 
# 
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 
NE6 "SYSTEMATIC NAME" ACDLabs              10.04 "methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexylidene]carbamate" 
NE6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (NE)-N-[(5R)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4,6-dioxo-pyran-2-yl]hexylidene]carbamate"                 
# 
