data_NER
# 
_chem_comp.id                                    NER 
_chem_comp.name                                  "(15E)-TETRACOS-15-ENOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H46 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "CIS-15-TETRACOSENOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-16 
_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                        366.621 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NER 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
NER O1   O1   O 0 1 N N N 18.461 19.281 -4.082  -5.841 -14.655 2.705  O1   NER 1  
NER C1   C1   C 0 1 N N N 18.632 19.173 -2.664  -5.165 -13.705 2.010  C1   NER 2  
NER C2   C2   C 0 1 N N N 18.348 17.730 -2.256  -4.433 -12.792 2.961  C2   NER 3  
NER C3   C3   C 0 1 N N N 19.481 16.808 -2.688  -3.633 -11.721 2.222  C3   NER 4  
NER C4   C4   C 0 1 N N N 18.961 15.386 -2.475  -2.926 -10.780 3.200  C4   NER 5  
NER C5   C5   C 0 1 N N N 19.783 14.370 -3.253  -2.153 -9.689  2.456  C5   NER 6  
NER C6   C6   C 0 1 N N N 19.095 13.000 -3.260  -1.402 -8.723  3.379  C6   NER 7  
NER C7   C7   C 0 1 N N N 20.056 11.952 -3.793  -0.602 -7.662  2.620  C7   NER 8  
NER C8   C8   C 0 1 N N N 20.586 12.431 -5.134  0.157  -6.697  3.538  C8   NER 9  
NER C9   C9   C 0 1 N N N 21.607 11.435 -5.663  0.927  -5.569  2.839  C9   NER 10 
NER C10  C10  C 0 1 N N N 22.052 11.915 -7.047  0.094  -4.649  1.940  C10  NER 11 
NER C11  C11  C 0 1 N N N 23.315 11.197 -7.512  0.909  -3.515  1.312  C11  NER 12 
NER C12  C12  C 0 1 N N N 23.222 10.868 -8.999  0.075  -2.550  0.463  C12  NER 13 
NER C13  C13  C 0 1 N N N 24.463 10.179 -9.563  0.894  -1.383  -0.103 C13  NER 14 
NER C14  C14  C 0 1 N N N 24.650 8.717  -9.146  0.063  -0.433  -0.976 C14  NER 15 
NER C15  C15  C 0 1 N N N 23.503 7.808  -9.587  -1.044 0.339   -0.303 C15  NER 16 
NER C16  C16  C 0 1 N N N 22.909 6.844  -8.875  -2.340 0.366   -0.651 C16  NER 17 
NER C17  C17  C 0 1 N N N 23.197 6.393  -7.450  -2.921 -0.394  -1.808 C17  NER 18 
NER C18  C18  C 0 1 N N N 21.949 6.554  -6.596  -4.043 -1.353  -1.390 C18  NER 19 
NER C19  C19  C 0 1 N N N 22.145 5.986  -5.194  -3.577 -2.461  -0.439 C19  NER 20 
NER C20  C20  C 0 1 N N N 21.177 6.616  -4.200  -4.726 -3.401  -0.069 C20  NER 21 
NER C21  C21  C 0 1 N N N 20.594 5.563  -3.270  -4.246 -4.522  0.856  C21  NER 22 
NER C22  C22  C 0 1 N N N 21.241 5.536  -1.891  -5.383 -5.483  1.206  C22  NER 23 
NER C23  C23  C 0 1 N N N 20.792 4.280  -1.154  -4.908 -6.581  2.158  C23  NER 24 
NER C24  C24  C 0 1 N N N 19.905 4.625  0.025   -6.026 -7.558  2.482  C24  NER 25 
NER O2   O2   O 0 1 N N N ?      ?      ?       -5.170 -13.624 0.791  O2   NER 26 
NER HO1  HO1  H 0 1 N N N 17.793 18.669 -4.368  -6.330 -15.265 2.112  HO1  NER 27 
NER H21  1H2  H 0 1 N N N 17.421 17.402 -2.748  -5.170 -12.319 3.619  H21  NER 28 
NER H22  2H2  H 0 1 N N N 18.245 17.681 -1.162  -3.754 -13.404 3.564  H22  NER 29 
NER H31  1H3  H 0 1 N N N 20.397 16.995 -2.109  -2.892 -12.200 1.569  H31  NER 30 
NER H32  2H3  H 0 1 N N N 19.738 16.975 -3.744  -4.301 -11.143 1.571  H32  NER 31 
NER H41  1H4  H 0 1 N N N 17.922 15.340 -2.834  -2.241 -11.365 3.824  H41  NER 32 
NER H42  2H4  H 0 1 N N N 19.020 15.144 -1.404  -3.665 -10.321 3.867  H42  NER 33 
NER H51  1H5  H 0 1 N N N 20.766 14.268 -2.770  -2.853 -9.104  1.846  H51  NER 34 
NER H52  2H5  H 0 1 N N N 19.896 14.719 -4.290  -1.443 -10.153 1.761  H52  NER 35 
NER H61  1H6  H 0 1 N N N 18.204 13.041 -3.904  -2.143 -8.241  4.025  H61  NER 36 
NER H62  2H6  H 0 1 N N N 18.796 12.735 -2.235  -0.730 -9.289  4.035  H62  NER 37 
NER H71  1H7  H 0 1 N N N 19.538 10.989 -3.912  0.139  -8.158  1.982  H71  NER 38 
NER H72  2H7  H 0 1 N N N 20.890 11.816 -3.088  -1.263 -7.106  1.947  H72  NER 39 
NER H81  1H8  H 0 1 N N N 21.064 13.414 -5.009  0.857  -7.281  4.148  H81  NER 40 
NER H82  2H8  H 0 1 N N N 19.753 12.516 -5.848  -0.550 -6.247  4.246  H82  NER 41 
NER H91  1H9  H 0 1 N N N 21.165 10.430 -5.729  1.727  -6.022  2.240  H91  NER 42 
NER H92  2H9  H 0 1 N N N 22.472 11.385 -4.985  1.431  -4.954  3.594  H92  NER 43 
NER H101 1H10 H 0 0 N N N 22.270 12.991 -6.985  -0.388 -5.251  1.162  H101 NER 44 
NER H102 2H10 H 0 0 N N N 21.245 11.714 -7.767  -0.716 -4.217  2.541  H102 NER 45 
NER H111 1H11 H 0 0 N N N 23.424 10.261 -6.945  1.703  -3.926  0.679  H111 NER 46 
NER H112 2H11 H 0 0 N N N 24.185 11.848 -7.340  1.405  -2.943  2.106  H112 NER 47 
NER H121 1H12 H 0 0 N N N 23.116 11.824 -9.533  -0.747 -2.180  1.086  H121 NER 48 
NER H122 2H12 H 0 0 N N N 22.364 10.195 -9.145  -0.390 -3.097  -0.366 H122 NER 49 
NER H131 1H13 H 0 0 N N N 25.327 10.726 -9.159  1.385  -0.818  0.699  H131 NER 50 
NER H132 2H13 H 0 0 N N N 24.386 10.203 -10.660 1.700  -1.799  -0.720 H132 NER 51 
NER H141 1H14 H 0 0 N N N 24.682 8.692  -8.047  -0.361 -0.989  -1.821 H141 NER 52 
NER H142 2H14 H 0 0 N N N 25.578 8.345  -9.605  0.748  0.309   -1.405 H142 NER 53 
NER H15  H15  H 0 1 N N N 23.129 7.962  -10.589 -0.734 0.907   0.573  H15  NER 54 
NER H16  H16  H 0 1 N N N 22.116 6.313  -9.381  -3.041 0.964   -0.078 H16  NER 55 
NER H171 1H17 H 0 0 N N N 24.006 7.009  -7.031  -2.118 -0.956  -2.299 H171 NER 56 
NER H172 2H17 H 0 0 N N N 23.500 5.336  -7.457  -3.319 0.300   -2.559 H172 NER 57 
NER H181 1H18 H 0 0 N N N 21.129 6.002  -7.079  -4.858 -0.786  -0.922 H181 NER 58 
NER H182 2H18 H 0 0 N N N 21.714 7.625  -6.513  -4.458 -1.812  -2.296 H182 NER 59 
NER H191 1H19 H 0 0 N N N 23.172 6.209  -4.869  -3.169 -2.024  0.479  H191 NER 60 
NER H192 2H19 H 0 0 N N N 21.969 4.901  -5.222  -2.771 -3.035  -0.912 H192 NER 61 
NER H201 1H20 H 0 0 N N N 20.355 7.087  -4.759  -5.522 -2.832  0.427  H201 NER 62 
NER H202 2H20 H 0 0 N N N 21.716 7.365  -3.601  -5.156 -3.834  -0.980 H202 NER 63 
NER H211 1H21 H 0 0 N N N 20.781 4.583  -3.734  -3.433 -5.075  0.371  H211 NER 64 
NER H212 2H21 H 0 0 N N N 19.523 5.778  -3.140  -3.838 -4.088  1.777  H212 NER 65 
NER H221 1H22 H 0 0 N N N 20.938 6.427  -1.322  -6.207 -4.925  1.668  H221 NER 66 
NER H222 2H22 H 0 0 N N N 22.336 5.530  -1.997  -5.777 -5.938  0.289  H222 NER 67 
NER H231 1H23 H 0 0 N N N 21.684 3.757  -0.779  -4.071 -7.127  1.707  H231 NER 68 
NER H232 2H23 H 0 0 N N N 20.228 3.641  -1.849  -4.539 -6.135  3.089  H232 NER 69 
NER H241 1H24 H 0 0 N N N 19.153 3.834  0.162   -5.664 -8.335  3.163  H241 NER 70 
NER H242 2H24 H 0 0 N N N 19.399 5.583  -0.165  -6.396 -8.046  1.575  H242 NER 71 
NER H243 3H24 H 0 0 N N N 20.519 4.709  0.934   -6.866 -7.048  2.965  H243 NER 72 
# 
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 
NER O1  C1   SING N N 1  
NER O1  HO1  SING N N 2  
NER C1  C2   SING N N 3  
NER C1  O2   DOUB N N 4  
NER C2  C3   SING N N 5  
NER C2  H21  SING N N 6  
NER C2  H22  SING N N 7  
NER C3  C4   SING N N 8  
NER C3  H31  SING N N 9  
NER C3  H32  SING N N 10 
NER C4  C5   SING N N 11 
NER C4  H41  SING N N 12 
NER C4  H42  SING N N 13 
NER C5  C6   SING N N 14 
NER C5  H51  SING N N 15 
NER C5  H52  SING N N 16 
NER C6  C7   SING N N 17 
NER C6  H61  SING N N 18 
NER C6  H62  SING N N 19 
NER C7  C8   SING N N 20 
NER C7  H71  SING N N 21 
NER C7  H72  SING N N 22 
NER C8  C9   SING N N 23 
NER C8  H81  SING N N 24 
NER C8  H82  SING N N 25 
NER C9  C10  SING N N 26 
NER C9  H91  SING N N 27 
NER C9  H92  SING N N 28 
NER C10 C11  SING N N 29 
NER C10 H101 SING N N 30 
NER C10 H102 SING N N 31 
NER C11 C12  SING N N 32 
NER C11 H111 SING N N 33 
NER C11 H112 SING N N 34 
NER C12 C13  SING N N 35 
NER C12 H121 SING N N 36 
NER C12 H122 SING N N 37 
NER C13 C14  SING N N 38 
NER C13 H131 SING N N 39 
NER C13 H132 SING N N 40 
NER C14 C15  SING N N 41 
NER C14 H141 SING N N 42 
NER C14 H142 SING N N 43 
NER C15 C16  DOUB N Z 44 
NER C15 H15  SING N N 45 
NER C16 C17  SING N N 46 
NER C16 H16  SING N N 47 
NER C17 C18  SING N N 48 
NER C17 H171 SING N N 49 
NER C17 H172 SING N N 50 
NER C18 C19  SING N N 51 
NER C18 H181 SING N N 52 
NER C18 H182 SING N N 53 
NER C19 C20  SING N N 54 
NER C19 H191 SING N N 55 
NER C19 H192 SING N N 56 
NER C20 C21  SING N N 57 
NER C20 H201 SING N N 58 
NER C20 H202 SING N N 59 
NER C21 C22  SING N N 60 
NER C21 H211 SING N N 61 
NER C21 H212 SING N N 62 
NER C22 C23  SING N N 63 
NER C22 H221 SING N N 64 
NER C22 H222 SING N N 65 
NER C23 C24  SING N N 66 
NER C23 H231 SING N N 67 
NER C23 H232 SING N N 68 
NER C24 H241 SING N N 69 
NER C24 H242 SING N N 70 
NER C24 H243 SING N N 71 
# 
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 
NER SMILES           ACDLabs              10.04 O=C(O)CCCCCCCCCCCCC\C=C/CCCCCCCC                                                                                                      
NER InChI            InChI                1.02b InChI=1/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-/f/h25H 
NER InChIKey         InChI                1.02b GWHCXVQVJPWHRF-ZGAWYSOHDZ                                                                                                             
NER SMILES_CANONICAL CACTVS               3.341 CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=O                                                                                                      
NER SMILES           CACTVS               3.341 CCCCCCCCC=CCCCCCCCCCCCCCC(O)=O                                                                                                        
NER SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O                                                                                                      
NER SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCC=CCCCCCCCCCCCCCC(=O)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 
NER "SYSTEMATIC NAME" ACDLabs              10.04 "(15Z)-tetracos-15-enoic acid" 
NER "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-tetracos-15-enoic acid"   
# 
