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 #