data_6CM
# 
_chem_comp.id                                    6CM 
_chem_comp.name                                  N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)HEXANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H47 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "C6-CERAMIDE, N-HEXANOYL-D-ERYTHRO-SPHINGOSINE, (2S,3R,4E)-2-HEXANOYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R,4E)-2-HEXANOYLAMINO-1,3-OCTADEC-4-ENEDIOL" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-28 
_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                        397.635 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6CM 
_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        ? 
_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 
6CM O19  O19  O 0 1 N N N 9.255  27.823 -1.696  -5.234 -0.885 -1.533 O19  6CM 1  
6CM C19  C19  C 0 1 N N N 9.527  28.822 -2.346  -5.454 -0.709 -0.354 C19  6CM 2  
6CM N2   N2   N 0 1 N N N 8.868  29.979 -2.235  -5.413 0.536  0.161  N2   6CM 3  
6CM C2   C2   C 0 1 N N S 7.659  30.179 -1.430  -5.104 1.677  -0.705 C2   6CM 4  
6CM C1   C1   C 0 1 N N N 7.318  31.678 -1.402  -6.384 2.159  -1.389 C1   6CM 5  
6CM O1   O1   O 0 1 N N N 6.953  32.163 -2.709  -7.294 2.653  -0.404 O1   6CM 6  
6CM C3   C3   C 0 1 N N R 6.481  29.277 -1.855  -4.517 2.811  0.137  C3   6CM 7  
6CM C4   C4   C 0 1 N N N 6.479  29.073 -3.366  -3.287 2.320  0.855  C4   6CM 8  
6CM C5   C5   C 0 1 N N N 6.358  27.871 -3.942  -2.150 2.956  0.717  C5   6CM 9  
6CM C6   C6   C 0 1 N N N 6.391  27.748 -5.449  -0.919 2.464  1.434  C6   6CM 10 
6CM C7   C7   C 0 1 N N N 5.035  27.398 -6.042  0.205  2.236  0.422  C7   6CM 11 
6CM C8   C8   C 0 1 N N N 5.127  27.245 -7.560  1.454  1.737  1.150  C8   6CM 12 
6CM C9   C9   C 0 1 N N N 3.730  27.023 -8.130  2.578  1.509  0.138  C9   6CM 13 
6CM C10  C10  C 0 1 N N N 3.639  27.390 -9.603  3.828  1.009  0.866  C10  6CM 14 
6CM C11  C11  C 0 1 N N N 3.568  26.101 -10.405 4.952  0.781  -0.146 C11  6CM 15 
6CM C12  C12  C 0 1 N N N 3.856  26.346 -11.882 6.201  0.282  0.582  C12  6CM 16 
6CM C13  C13  C 0 1 N N N 4.049  25.015 -12.597 7.325  0.054  -0.430 C13  6CM 17 
6CM C14  C14  C 0 1 N N N 3.681  25.105 -14.077 8.574  -0.445 0.298  C14  6CM 18 
6CM C15  C15  C 0 1 N N N 4.728  25.854 -14.891 9.698  -0.673 -0.714 C15  6CM 19 
6CM C16  C16  C 0 1 N N N 4.890  25.222 -16.266 10.948 -1.173 0.014  C16  6CM 20 
6CM C17  C17  C 0 1 N N N 6.203  25.649 -16.906 12.072 -1.401 -0.998 C17  6CM 21 
6CM C18  C18  C 0 1 N N N 6.271  25.166 -18.338 13.321 -1.900 -0.270 C18  6CM 22 
6CM O3   O3   O 0 1 N N N 6.572  28.016 -1.152  -4.167 3.904  -0.714 O3   6CM 23 
6CM C20  C20  C 0 1 N N N 10.642 28.810 -3.362  -5.772 -1.882 0.537  C20  6CM 24 
6CM C21  C21  C 0 1 N N N 10.045 28.301 -4.669  -5.754 -3.170 -0.290 C21  6CM 25 
6CM C22  C22  C 0 1 N N N 11.103 28.116 -5.745  -6.077 -4.361 0.614  C22  6CM 26 
6CM C23  C23  C 0 1 N N N 10.464 27.759 -7.083  -6.058 -5.648 -0.212 C23  6CM 27 
6CM C24  C24  C 0 1 N N N 11.556 27.477 -8.112  -6.381 -6.840 0.692  C24  6CM 28 
6CM HN2  HN2  H 0 1 N N N 9.226  30.766 -2.738  -5.589 0.677  1.104  HN2  6CM 29 
6CM H2   H2   H 0 1 N N N 7.864  29.854 -0.399  -4.380 1.373  -1.461 H2   6CM 30 
6CM H11  1H1  H 0 1 N N N 8.209  32.229 -1.066  -6.142 2.956  -2.092 H11  6CM 31 
6CM H12  2H1  H 0 1 N N N 6.472  31.836 -0.717  -6.845 1.329  -1.926 H12  6CM 32 
6CM HO1  HO1  H 0 1 N N N 6.873  33.109 -2.685  -8.086 2.946  -0.877 HO1  6CM 33 
6CM H3   H3   H 0 1 N N N 5.530  29.762 -1.590  -5.256 3.142  0.867  H3   6CM 34 
6CM H4   H4   H 0 1 N N N 6.580  29.940 -4.002  -3.342 1.443  1.483  H4   6CM 35 
6CM H5   H5   H 0 1 N N N 6.237  26.989 -3.331  -2.094 3.832  0.088  H5   6CM 36 
6CM H61  1H6  H 0 1 N N N 7.085  26.933 -5.701  -1.145 1.527  1.943  H61  6CM 37 
6CM H62  2H6  H 0 1 N N N 6.714  28.712 -5.869  -0.604 3.208  2.166  H62  6CM 38 
6CM H71  1H7  H 0 1 N N N 4.330  28.210 -5.812  0.431  3.173  -0.087 H71  6CM 39 
6CM H72  2H7  H 0 1 N N N 4.688  26.449 -5.607  -0.111 1.492  -0.310 H72  6CM 40 
6CM H81  1H8  H 0 1 N N N 5.766  26.384 -7.805  1.228  0.800  1.659  H81  6CM 41 
6CM H82  2H8  H 0 1 N N N 5.561  28.157 -7.996  1.770  2.481  1.882  H82  6CM 42 
6CM H91  1H9  H 0 1 N N N 3.034  27.672 -7.578  2.804  2.446  -0.371 H91  6CM 43 
6CM H92  2H9  H 0 1 N N N 3.473  25.959 -8.019  2.263  0.765  -0.594 H92  6CM 44 
6CM H101 1H10 H 0 0 N N N 4.518  27.979 -9.904  3.601  0.072  1.375  H101 6CM 45 
6CM H102 2H10 H 0 0 N N N 2.738  27.995 -9.784  4.143  1.753  1.598  H102 6CM 46 
6CM H111 1H11 H 0 0 N N N 2.551  25.692 -10.314 5.178  1.718  -0.655 H111 6CM 47 
6CM H112 2H11 H 0 0 N N N 4.315  25.396 -10.010 4.636  0.037  -0.878 H112 6CM 48 
6CM H121 1H12 H 0 0 N N N 4.772  26.947 -11.979 5.975  -0.655 1.091  H121 6CM 49 
6CM H122 2H12 H 0 0 N N N 3.010  26.884 -12.334 6.516  1.026  1.314  H122 6CM 50 
6CM H131 1H13 H 0 0 N N N 3.388  24.274 -12.124 7.551  0.991  -0.939 H131 6CM 51 
6CM H132 2H13 H 0 0 N N N 5.106  24.721 -12.514 7.009  -0.690 -1.162 H132 6CM 52 
6CM H141 1H14 H 0 0 N N N 2.734  25.658 -14.156 8.348  -1.382 0.807  H141 6CM 53 
6CM H142 2H14 H 0 0 N N N 3.592  24.084 -14.477 8.890  0.299  1.030  H142 6CM 54 
6CM H151 1H15 H 0 0 N N N 5.691  25.805 -14.362 9.924  0.263  -1.223 H151 6CM 55 
6CM H152 2H15 H 0 0 N N N 4.410  26.900 -15.011 9.383  -1.417 -1.446 H152 6CM 56 
6CM H161 1H16 H 0 0 N N N 4.060  25.554 -16.907 10.721 -2.110 0.523  H161 6CM 57 
6CM H162 2H16 H 0 0 N N N 4.882  24.127 -16.161 11.263 -0.429 0.746  H162 6CM 58 
6CM H171 1H17 H 0 0 N N N 7.037  25.209 -16.340 12.298 -0.464 -1.507 H171 6CM 59 
6CM H172 2H17 H 0 0 N N N 6.272  26.747 -16.891 11.756 -2.145 -1.730 H172 6CM 60 
6CM H181 1H18 H 0 0 N N N 5.390  24.545 -18.557 13.636 -1.156 0.462  H181 6CM 61 
6CM H182 2H18 H 0 0 N N N 7.185  24.571 -18.481 13.095 -2.837 0.239  H182 6CM 62 
6CM H183 3H18 H 0 0 N N N 6.288  26.031 -19.017 14.122 -2.063 -0.991 H183 6CM 63 
6CM HO3  HO3  H 0 1 N N N 6.592  27.304 -1.780  -3.585 3.549  -1.400 HO3  6CM 64 
6CM H201 1H20 H 0 0 N N N 11.468 28.164 -3.030  -5.027 -1.949 1.330  H201 6CM 65 
6CM H202 2H20 H 0 0 N N N 11.048 29.824 -3.496  -6.760 -1.747 0.977  H202 6CM 66 
6CM H211 1H21 H 0 0 N N N 9.321  29.048 -5.027  -6.499 -3.103 -1.083 H211 6CM 67 
6CM H212 2H21 H 0 0 N N N 9.562  27.331 -4.480  -4.766 -3.305 -0.730 H212 6CM 68 
6CM H221 1H22 H 0 0 N N N 11.771 27.295 -5.444  -5.332 -4.428 1.407  H221 6CM 69 
6CM H222 2H22 H 0 0 N N N 11.667 29.054 -5.857  -7.065 -4.226 1.054  H222 6CM 70 
6CM H231 1H23 H 0 0 N N N 9.844  28.600 -7.428  -6.803 -5.581 -1.005 H231 6CM 71 
6CM H232 2H23 H 0 0 N N N 9.836  26.864 -6.962  -5.070 -5.783 -0.652 H232 6CM 72 
6CM H241 1H24 H 0 0 N N N 12.053 26.526 -7.868  -5.637 -6.906 1.485  H241 6CM 73 
6CM H242 2H24 H 0 0 N N N 12.295 28.292 -8.095  -7.369 -6.704 1.132  H242 6CM 74 
6CM H243 3H24 H 0 0 N N N 11.108 27.409 -9.114  -6.368 -7.757 0.103  H243 6CM 75 
# 
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 
6CM O19 C19  DOUB N N 1  
6CM C19 N2   SING N N 2  
6CM C19 C20  SING N N 3  
6CM N2  C2   SING N N 4  
6CM N2  HN2  SING N N 5  
6CM C2  C1   SING N N 6  
6CM C2  C3   SING N N 7  
6CM C2  H2   SING N N 8  
6CM C1  O1   SING N N 9  
6CM C1  H11  SING N N 10 
6CM C1  H12  SING N N 11 
6CM O1  HO1  SING N N 12 
6CM C3  C4   SING N N 13 
6CM C3  O3   SING N N 14 
6CM C3  H3   SING N N 15 
6CM C4  C5   DOUB N E 16 
6CM C4  H4   SING N N 17 
6CM C5  C6   SING N N 18 
6CM C5  H5   SING N N 19 
6CM C6  C7   SING N N 20 
6CM C6  H61  SING N N 21 
6CM C6  H62  SING N N 22 
6CM C7  C8   SING N N 23 
6CM C7  H71  SING N N 24 
6CM C7  H72  SING N N 25 
6CM C8  C9   SING N N 26 
6CM C8  H81  SING N N 27 
6CM C8  H82  SING N N 28 
6CM C9  C10  SING N N 29 
6CM C9  H91  SING N N 30 
6CM C9  H92  SING N N 31 
6CM C10 C11  SING N N 32 
6CM C10 H101 SING N N 33 
6CM C10 H102 SING N N 34 
6CM C11 C12  SING N N 35 
6CM C11 H111 SING N N 36 
6CM C11 H112 SING N N 37 
6CM C12 C13  SING N N 38 
6CM C12 H121 SING N N 39 
6CM C12 H122 SING N N 40 
6CM C13 C14  SING N N 41 
6CM C13 H131 SING N N 42 
6CM C13 H132 SING N N 43 
6CM C14 C15  SING N N 44 
6CM C14 H141 SING N N 45 
6CM C14 H142 SING N N 46 
6CM C15 C16  SING N N 47 
6CM C15 H151 SING N N 48 
6CM C15 H152 SING N N 49 
6CM C16 C17  SING N N 50 
6CM C16 H161 SING N N 51 
6CM C16 H162 SING N N 52 
6CM C17 C18  SING N N 53 
6CM C17 H171 SING N N 54 
6CM C17 H172 SING N N 55 
6CM C18 H181 SING N N 56 
6CM C18 H182 SING N N 57 
6CM C18 H183 SING N N 58 
6CM O3  HO3  SING N N 59 
6CM C20 C21  SING N N 60 
6CM C20 H201 SING N N 61 
6CM C20 H202 SING N N 62 
6CM C21 C22  SING N N 63 
6CM C21 H211 SING N N 64 
6CM C21 H212 SING N N 65 
6CM C22 C23  SING N N 66 
6CM C22 H221 SING N N 67 
6CM C22 H222 SING N N 68 
6CM C23 C24  SING N N 69 
6CM C23 H231 SING N N 70 
6CM C23 H232 SING N N 71 
6CM C24 H241 SING N N 72 
6CM C24 H242 SING N N 73 
6CM C24 H243 SING N N 74 
# 
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 
6CM SMILES           ACDLabs              10.04 O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCC                                                                                                                                       
6CM InChI            InChI                1.02b InChI=1/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1/f/h25H 
6CM InChIKey         InChI                1.02b NPRJSFWNFTXXQC-VFLWBYOUDC                                                                                                                                                    
6CM SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC                                                                                                                              
6CM SMILES           CACTVS               3.341 CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCCCC                                                                                                                                   
6CM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCC\C=C\[C@H]([C@H](CO)NC(=O)CCCCC)O                                                                                                                               
6CM SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCC)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 
6CM "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]hexanamide 
6CM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide                 
# 
