data_DCR
# 
_chem_comp.id                                    DCR 
_chem_comp.name                                  "icosanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H40 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-13 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        312.530 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DCR 
_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        3EUT 
_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 
DCR O1   O1   O 0 1 N N N -2.763 -3.484 -45.942 -11.867 -0.406 -0.004 O1   DCR 1  
DCR C1   C1   C 0 1 N N N -2.655 -2.792 -46.985 -10.657 0.176  0.002  C1   DCR 2  
DCR O2   O2   O 0 1 N N N -3.613 -2.149 -47.468 -10.567 1.381  0.015  O2   DCR 3  
DCR C2   C2   C 0 1 N N N -1.316 -2.761 -47.692 -9.412  -0.673 -0.007 C2   DCR 4  
DCR C3   C3   C 0 1 N N N -0.776 -1.342 -47.872 -8.178  0.232  0.002  C3   DCR 5  
DCR C4   C4   C 0 1 N N N 0.620  -1.290 -48.507 -6.914  -0.630 -0.007 C4   DCR 6  
DCR C5   C5   C 0 1 N N N 1.694  -1.910 -47.615 -5.680  0.274  0.003  C5   DCR 7  
DCR C6   C6   C 0 1 N N N 3.073  -1.264 -47.739 -4.416  -0.588 -0.006 C6   DCR 8  
DCR C7   C7   C 0 1 N N N 4.165  -2.233 -47.282 -3.182  0.316  0.003  C7   DCR 9  
DCR C8   C8   C 0 1 N N N 5.587  -1.764 -47.584 -1.918  -0.546 -0.006 C8   DCR 10 
DCR C9   C9   C 0 1 N N N 6.182  -2.570 -48.735 -0.684  0.359  0.004  C9   DCR 11 
DCR C10  C10  C 0 1 N N N 7.668  -2.301 -48.944 0.580   -0.503 -0.005 C10  DCR 12 
DCR C11  C11  C 0 1 N N N 8.004  -2.441 -50.425 1.814   0.401  0.004  C11  DCR 13 
DCR C12  C12  C 0 1 N N N 9.445  -2.876 -50.651 3.078   -0.461 -0.005 C12  DCR 14 
DCR C13  C13  C 0 1 N N N 10.307 -1.733 -51.167 4.312   0.443  0.005  C13  DCR 15 
DCR C14  C14  C 0 1 N N N 11.216 -2.114 -52.334 5.576   -0.419 -0.005 C14  DCR 16 
DCR C15  C15  C 0 1 N N N 11.906 -0.853 -52.845 6.811   0.486  0.005  C15  DCR 17 
DCR C16  C16  C 0 1 N N N 13.395 -0.764 -52.513 8.075   -0.376 -0.004 C16  DCR 18 
DCR C17  C17  C 0 1 N N N 13.852 0.626  -52.058 9.309   0.528  0.006  C17  DCR 19 
DCR C18  C18  C 0 1 N N N 13.161 1.821  -52.716 10.573  -0.334 -0.004 C18  DCR 20 
DCR C19  C19  C 0 1 N N N 13.546 3.091  -51.970 11.807  0.570  0.006  C19  DCR 21 
DCR C20  C20  C 0 1 N N N 12.664 4.279  -52.297 13.071  -0.292 -0.003 C20  DCR 22 
DCR HO1  HO1  H 0 1 N N N -3.653 -3.427 -45.615 -12.636 0.180  0.002  HO1  DCR 23 
DCR H2   H2   H 0 1 N N N -0.593 -3.334 -47.092 -9.402  -1.311 0.876  H2   DCR 24 
DCR H2A  H2A  H 0 1 N N N -1.457 -3.194 -48.693 -9.402  -1.292 -0.904 H2A  DCR 25 
DCR H3   H3   H 0 1 N N N -1.469 -0.793 -48.526 -8.189  0.871  -0.881 H3   DCR 26 
DCR H3A  H3A  H 0 1 N N N -0.693 -0.897 -46.869 -8.189  0.851  0.899  H3A  DCR 27 
DCR H4   H4   H 0 1 N N N 0.592  -1.846 -49.456 -6.904  -1.269 0.876  H4   DCR 28 
DCR H4A  H4A  H 0 1 N N N 0.880  -0.232 -48.659 -6.904  -1.250 -0.904 H4A  DCR 29 
DCR H5   H5   H 0 1 N N N 1.366  -1.805 -46.570 -5.691  0.913  -0.880 H5   DCR 30 
DCR H5A  H5A  H 0 1 N N N 1.806  -2.956 -47.937 -5.691  0.894  0.900  H5A  DCR 31 
DCR H6   H6   H 0 1 N N N 3.250  -0.993 -48.790 -4.405  -1.227 0.877  H6   DCR 32 
DCR H6A  H6A  H 0 1 N N N 3.104  -0.368 -47.102 -4.405  -1.207 -0.903 H6A  DCR 33 
DCR H7   H7   H 0 1 N N N 4.074  -2.356 -46.193 -3.193  0.955  -0.880 H7   DCR 34 
DCR H7A  H7A  H 0 1 N N N 4.014  -3.169 -47.840 -3.193  0.936  0.900  H7A  DCR 35 
DCR H8   H8   H 0 1 N N N 5.564  -0.700 -47.863 -1.907  -1.184 0.877  H8   DCR 36 
DCR H8A  H8A  H 0 1 N N N 6.208  -1.910 -46.688 -1.907  -1.165 -0.903 H8A  DCR 37 
DCR H9   H9   H 0 1 N N N 6.052  -3.639 -48.512 -0.695  0.998  -0.879 H9   DCR 38 
DCR H9A  H9A  H 0 1 N N N 5.658  -2.270 -49.655 -0.695  0.978  0.901  H9A  DCR 39 
DCR H10  H10  H 0 1 N N N 7.908  -1.281 -48.608 0.591   -1.142 0.878  H10  DCR 40 
DCR H10A H10A H 0 0 N N N 8.258  -3.025 -48.363 0.591   -1.123 -0.902 H10A DCR 41 
DCR H11  H11  H 0 1 N N N 7.337  -3.197 -50.865 1.804   1.040  -0.879 H11  DCR 42 
DCR H11A H11A H 0 0 N N N 7.870  -1.457 -50.897 1.804   1.020  0.901  H11A DCR 43 
DCR H12  H12  H 0 1 N N N 9.861  -3.228 -49.695 3.089   -1.100 0.878  H12  DCR 44 
DCR H12A H12A H 0 0 N N N 9.447  -3.675 -51.407 3.089   -1.081 -0.902 H12A DCR 45 
DCR H13  H13  H 0 1 N N N 9.637  -0.930 -51.508 4.302   1.082  -0.878 H13  DCR 46 
DCR H13A H13A H 0 0 N N N 10.962 -1.428 -50.338 4.302   1.063  0.902  H13A DCR 47 
DCR H14  H14  H 0 1 N N N 11.970 -2.840 -51.996 5.587   -1.058 0.878  H14  DCR 48 
DCR H14A H14A H 0 0 N N N 10.622 -2.569 -53.140 5.587   -1.038 -0.901 H14A DCR 49 
DCR H15  H15  H 0 1 N N N 11.804 -0.834 -53.940 6.800   1.125  -0.878 H15  DCR 50 
DCR H15A H15A H 0 0 N N N 11.420 -0.003 -52.343 6.800   1.105  0.902  H15A DCR 51 
DCR H16  H16  H 0 1 N N N 13.604 -1.473 -51.699 8.085   -1.015 0.879  H16  DCR 52 
DCR H16A H16A H 0 0 N N N 13.944 -0.994 -53.438 8.085   -0.996 -0.901 H16A DCR 53 
DCR H17  H17  H 0 1 N N N 13.659 0.694  -50.977 9.298   1.167  -0.877 H17  DCR 54 
DCR H17A H17A H 0 0 N N N 14.910 0.699  -52.350 9.298   1.148  0.902  H17A DCR 55 
DCR H18  H18  H 0 1 N N N 13.479 1.899  -53.766 10.583  -0.973 0.879  H18  DCR 56 
DCR H18A H18A H 0 0 N N N 12.070 1.685  -52.678 10.583  -0.954 -0.900 H18A DCR 57 
DCR H19  H19  H 0 1 N N N 13.465 2.892  -50.891 11.796  1.209  -0.877 H19  DCR 58 
DCR H19A H19A H 0 0 N N N 14.569 3.352  -52.279 11.796  1.190  0.903  H19A DCR 59 
DCR H20  H20  H 0 1 N N N 12.450 4.842  -51.377 13.950  0.352  0.004  H20  DCR 60 
DCR H20A H20A H 0 0 N N N 13.181 4.933  -53.015 13.081  -0.931 0.880  H20A DCR 61 
DCR H20B H20B H 0 0 N N N 11.720 3.925  -52.737 13.081  -0.911 -0.900 H20B DCR 62 
# 
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 
DCR C1  O1   SING N N 1  
DCR O1  HO1  SING N N 2  
DCR C2  C1   SING N N 3  
DCR O2  C1   DOUB N N 4  
DCR C3  C2   SING N N 5  
DCR C2  H2   SING N N 6  
DCR C2  H2A  SING N N 7  
DCR C4  C3   SING N N 8  
DCR C3  H3   SING N N 9  
DCR C3  H3A  SING N N 10 
DCR C4  C5   SING N N 11 
DCR C4  H4   SING N N 12 
DCR C4  H4A  SING N N 13 
DCR C6  C5   SING N N 14 
DCR C5  H5   SING N N 15 
DCR C5  H5A  SING N N 16 
DCR C6  C7   SING N N 17 
DCR C6  H6   SING N N 18 
DCR C6  H6A  SING N N 19 
DCR C8  C7   SING N N 20 
DCR C7  H7   SING N N 21 
DCR C7  H7A  SING N N 22 
DCR C9  C8   SING N N 23 
DCR C8  H8   SING N N 24 
DCR C8  H8A  SING N N 25 
DCR C10 C9   SING N N 26 
DCR C9  H9   SING N N 27 
DCR C9  H9A  SING N N 28 
DCR C11 C10  SING N N 29 
DCR C10 H10  SING N N 30 
DCR C10 H10A SING N N 31 
DCR C12 C11  SING N N 32 
DCR C11 H11  SING N N 33 
DCR C11 H11A SING N N 34 
DCR C13 C12  SING N N 35 
DCR C12 H12  SING N N 36 
DCR C12 H12A SING N N 37 
DCR C14 C13  SING N N 38 
DCR C13 H13  SING N N 39 
DCR C13 H13A SING N N 40 
DCR C15 C14  SING N N 41 
DCR C14 H14  SING N N 42 
DCR C14 H14A SING N N 43 
DCR C15 C16  SING N N 44 
DCR C15 H15  SING N N 45 
DCR C15 H15A SING N N 46 
DCR C16 C17  SING N N 47 
DCR C16 H16  SING N N 48 
DCR C16 H16A SING N N 49 
DCR C18 C17  SING N N 50 
DCR C17 H17  SING N N 51 
DCR C17 H17A SING N N 52 
DCR C18 C19  SING N N 53 
DCR C18 H18  SING N N 54 
DCR C18 H18A SING N N 55 
DCR C20 C19  SING N N 56 
DCR C19 H19  SING N N 57 
DCR C19 H19A SING N N 58 
DCR C20 H20  SING N N 59 
DCR C20 H20A SING N N 60 
DCR C20 H20B 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 
DCR SMILES           ACDLabs              10.04 "O=C(O)CCCCCCCCCCCCCCCCCCC"                                                                         
DCR SMILES_CANONICAL CACTVS               3.341 "CCCCCCCCCCCCCCCCCCCC(O)=O"                                                                         
DCR SMILES           CACTVS               3.341 "CCCCCCCCCCCCCCCCCCCC(O)=O"                                                                         
DCR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCCCCC(=O)O"                                                                         
DCR SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCCCCC(=O)O"                                                                         
DCR InChI            InChI                1.03  "InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)" 
DCR InChIKey         InChI                1.03  VKOBVWXKNCXXDE-UHFFFAOYSA-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 
DCR "SYSTEMATIC NAME" ACDLabs              10.04 "icosanoic acid" 
DCR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "icosanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DCR "Create component"  2008-10-13 RCSB 
DCR "Modify descriptor" 2011-06-04 RCSB 
# 
