data_1AG # _chem_comp.id 1AG _chem_comp.name "(2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H38 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-13 _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 378.545 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1AG _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 3MDL _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 1AG C01 C01 C 0 1 N N N 3.473 -0.668 -3.801 -5.515 -0.434 -0.679 C01 1AG 1 1AG O01 O01 O 0 1 N N N 3.385 0.182 -2.893 -6.510 0.143 0.012 O01 1AG 2 1AG C02 C02 C 0 1 N N N 4.489 -0.502 -4.826 -4.476 -1.256 0.039 C02 1AG 3 1AG C03 C03 C 0 1 N N N 5.956 -0.574 -4.305 -3.464 -1.797 -0.973 C03 1AG 4 1AG O03 O03 O 0 1 N N N 2.705 -1.622 -3.866 -5.455 -0.300 -1.879 O03 1AG 5 1AG C04 C04 C 0 1 N N N 6.968 -0.380 -5.470 -2.409 -2.631 -0.244 C04 1AG 6 1AG C05 C05 C 0 1 N N N 8.364 -0.548 -5.082 -1.413 -3.164 -1.241 C05 1AG 7 1AG C06 C06 C 0 1 N N N 9.153 -1.618 -5.310 -0.130 -2.974 -1.051 C06 1AG 8 1AG C07 C07 C 0 1 N N N 8.762 -2.893 -5.912 0.359 -2.371 0.241 C07 1AG 9 1AG C08 C08 C 0 1 N N N 9.859 -3.661 -6.495 1.403 -3.270 0.851 C08 1AG 10 1AG C09 C09 C 0 1 N N N 9.839 -4.968 -6.821 2.567 -2.779 1.198 C09 1AG 11 1AG C10 C10 C 0 1 N N N 8.754 -5.923 -6.613 2.806 -1.292 1.141 C10 1AG 12 1AG C11 C11 C 0 1 N N N 9.231 -7.117 -5.921 3.309 -0.813 2.478 C11 1AG 13 1AG C12 C12 C 0 1 N N N 9.064 -8.403 -6.288 4.417 -0.117 2.550 C12 1AG 14 1AG C13 C13 C 0 1 N N N 8.307 -8.888 -7.439 5.094 0.354 1.288 C13 1AG 15 1AG C14 C14 C 0 1 N N N 8.587 -10.271 -7.826 5.323 1.842 1.367 C14 1AG 16 1AG C15 C15 C 0 1 N N N 7.801 -11.078 -8.567 6.523 2.330 1.174 C15 1AG 17 1AG C16 C16 C 0 1 N N N 6.452 -10.805 -9.047 7.639 1.428 0.714 C16 1AG 18 1AG C17 C17 C 0 1 N N N 6.353 -10.491 -10.565 8.305 2.033 -0.524 C17 1AG 19 1AG C18 C18 C 0 1 N N N 4.898 -10.085 -10.941 9.438 1.117 -0.992 C18 1AG 20 1AG C19 C19 C 0 1 N N N 4.658 -9.908 -12.463 10.104 1.721 -2.230 C19 1AG 21 1AG C20 C20 C 0 1 N N N 3.191 -9.535 -12.790 11.238 0.805 -2.697 C20 1AG 22 1AG C21 C21 C 0 1 N N N 2.501 0.289 -1.886 -7.475 0.920 -0.745 C21 1AG 23 1AG C22 C22 C 0 1 N N S 2.850 1.529 -1.024 -8.525 1.497 0.207 C22 1AG 24 1AG C23 C23 C 0 1 N N N 1.922 1.726 0.198 -9.610 2.210 -0.603 C23 1AG 25 1AG O26 O26 O 0 1 N N N 2.796 2.708 -1.826 -7.903 2.428 1.095 O26 1AG 26 1AG O27 O27 O 0 1 N N N 1.965 0.610 1.081 -10.649 2.647 0.275 O27 1AG 27 1AG H02 H02 H 0 1 N N N 4.355 -1.306 -5.565 -3.961 -0.633 0.770 H02 1AG 28 1AG H02A H02A H 0 0 N N N 4.344 0.487 -5.286 -4.960 -2.089 0.549 H02A 1AG 29 1AG H03 H03 H 0 1 N N N 6.111 0.220 -3.560 -3.979 -2.421 -1.704 H03 1AG 30 1AG H03A H03A H 0 0 N N N 6.125 -1.559 -3.844 -2.980 -0.964 -1.483 H03A 1AG 31 1AG H04 H04 H 0 1 N N N 6.740 -1.126 -6.245 -1.894 -2.008 0.487 H04 1AG 32 1AG H04A H04A H 0 0 N N N 6.845 0.642 -5.859 -2.893 -3.464 0.266 H04A 1AG 33 1AG H05 H05 H 0 1 N N N 8.817 0.277 -4.553 -1.755 -3.702 -2.112 H05 1AG 34 1AG H06 H06 H 0 1 N N N 10.188 -1.523 -5.016 0.576 -3.251 -1.819 H06 1AG 35 1AG H07 H07 H 0 1 N N N 8.305 -3.509 -5.123 0.793 -1.391 0.043 H07 1AG 36 1AG H07A H07A H 0 0 N N N 8.042 -2.677 -6.715 -0.478 -2.265 0.932 H07A 1AG 37 1AG H08 H08 H 0 1 N N N 10.779 -3.127 -6.684 1.192 -4.318 1.003 H08 1AG 38 1AG H09 H09 H 0 1 N N N 10.731 -5.355 -7.292 3.356 -3.440 1.525 H09 1AG 39 1AG H10 H10 H 0 1 N N N 7.971 -5.447 -6.005 3.547 -1.072 0.373 H10 1AG 40 1AG H10A H10A H 0 0 N N N 8.344 -6.217 -7.591 1.872 -0.784 0.901 H10A 1AG 41 1AG H11 H11 H 0 1 N N N 9.783 -6.950 -5.008 2.757 -1.042 3.377 H11 1AG 42 1AG H12 H12 H 0 1 N N N 9.538 -9.150 -5.669 4.845 0.119 3.513 H12 1AG 43 1AG H13 H13 H 0 1 N N N 7.238 -8.822 -7.187 6.051 -0.156 1.177 H13 1AG 44 1AG H13A H13A H 0 0 N N N 8.555 -8.245 -8.296 4.460 0.129 0.430 H13A 1AG 45 1AG H14 H14 H 0 1 N N N 9.521 -10.689 -7.482 4.498 2.504 1.582 H14 1AG 46 1AG H15 H15 H 0 1 N N N 8.219 -12.037 -8.836 6.713 3.380 1.345 H15 1AG 47 1AG H16 H16 H 0 1 N N N 5.839 -11.696 -8.848 8.376 1.327 1.510 H16 1AG 48 1AG H16A H16A H 0 0 N N N 6.071 -9.931 -8.498 7.234 0.447 0.466 H16A 1AG 49 1AG H17 H17 H 0 1 N N N 7.034 -9.661 -10.807 7.568 2.134 -1.321 H17 1AG 50 1AG H17A H17A H 0 0 N N N 6.638 -11.386 -11.138 8.710 3.014 -0.276 H17A 1AG 51 1AG H18 H18 H 0 1 N N N 4.223 -10.876 -10.582 10.176 1.015 -0.195 H18 1AG 52 1AG H18A H18A H 0 0 N N N 4.677 -9.126 -10.450 9.034 0.135 -1.240 H18A 1AG 53 1AG H19 H19 H 0 1 N N N 5.313 -9.103 -12.828 9.367 1.822 -3.026 H19 1AG 54 1AG H19A H19A H 0 0 N N N 4.898 -10.856 -12.967 10.509 2.702 -1.982 H19A 1AG 55 1AG H20 H20 H 0 1 N N N 3.075 -9.422 -13.878 11.712 1.236 -3.579 H20 1AG 56 1AG H20A H20A H 0 0 N N N 2.522 -10.331 -12.431 11.975 0.704 -1.901 H20A 1AG 57 1AG H20B H20B H 0 0 N N N 2.934 -8.588 -12.293 10.833 -0.176 -2.945 H20B 1AG 58 1AG H21 H21 H 0 1 N N N 1.487 0.402 -2.298 -6.963 1.735 -1.258 H21 1AG 59 1AG H21A H21A H 0 0 N N N 2.544 -0.616 -1.262 -7.962 0.278 -1.479 H21A 1AG 60 1AG H22 H22 H 0 1 N N N 3.864 1.348 -0.638 -8.974 0.689 0.784 H22 1AG 61 1AG H23 H23 H 0 1 N N N 2.247 2.622 0.747 -9.177 3.072 -1.110 H23 1AG 62 1AG HO26 HO26 H 0 0 N N N 3.011 3.464 -1.293 -7.481 3.175 0.649 HO26 1AG 63 1AG H37 H37 H 0 1 N N N 1.385 0.766 1.817 -11.372 3.109 -0.171 H37 1AG 64 1AG H38 H38 H 0 1 N N N 0.890 1.853 -0.160 -10.023 1.523 -1.341 H38 1AG 65 # 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 1AG C01 O01 SING N N 1 1AG C01 C02 SING N N 2 1AG C01 O03 DOUB N N 3 1AG O01 C21 SING N N 4 1AG C02 C03 SING N N 5 1AG C02 H02 SING N N 6 1AG C02 H02A SING N N 7 1AG C03 C04 SING N N 8 1AG C03 H03 SING N N 9 1AG C03 H03A SING N N 10 1AG C04 C05 SING N N 11 1AG C04 H04 SING N N 12 1AG C04 H04A SING N N 13 1AG C05 C06 DOUB N Z 14 1AG C05 H05 SING N N 15 1AG C06 C07 SING N N 16 1AG C06 H06 SING N N 17 1AG C07 C08 SING N N 18 1AG C07 H07 SING N N 19 1AG C07 H07A SING N N 20 1AG C08 C09 DOUB N Z 21 1AG C08 H08 SING N N 22 1AG C09 C10 SING N N 23 1AG C09 H09 SING N N 24 1AG C10 C11 SING N N 25 1AG C10 H10 SING N N 26 1AG C10 H10A SING N N 27 1AG C11 C12 DOUB N Z 28 1AG C11 H11 SING N N 29 1AG C12 C13 SING N N 30 1AG C12 H12 SING N N 31 1AG C13 C14 SING N N 32 1AG C13 H13 SING N N 33 1AG C13 H13A SING N N 34 1AG C14 C15 DOUB N Z 35 1AG C14 H14 SING N N 36 1AG C15 C16 SING N N 37 1AG C15 H15 SING N N 38 1AG C16 C17 SING N N 39 1AG C16 H16 SING N N 40 1AG C16 H16A SING N N 41 1AG C17 C18 SING N N 42 1AG C17 H17 SING N N 43 1AG C17 H17A SING N N 44 1AG C18 C19 SING N N 45 1AG C18 H18 SING N N 46 1AG C18 H18A SING N N 47 1AG C19 C20 SING N N 48 1AG C19 H19 SING N N 49 1AG C19 H19A SING N N 50 1AG C20 H20 SING N N 51 1AG C20 H20A SING N N 52 1AG C20 H20B SING N N 53 1AG C21 C22 SING N N 54 1AG C21 H21 SING N N 55 1AG C21 H21A SING N N 56 1AG C22 C23 SING N N 57 1AG C22 O26 SING N N 58 1AG C22 H22 SING N N 59 1AG C23 O27 SING N N 60 1AG C23 H23 SING N N 61 1AG O26 HO26 SING N N 62 1AG O27 H37 SING N N 63 1AG C23 H38 SING N N 64 # 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 1AG SMILES ACDLabs 12.01 "O=C(OCC(O)CO)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC" 1AG SMILES_CANONICAL CACTVS 3.370 "CCCCC/C=C\C\C=C/C/C=C\C\C=C/CCCC(=O)OC[C@@H](O)CO" 1AG SMILES CACTVS 3.370 "CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC[CH](O)CO" 1AG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)O" 1AG SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)O" 1AG InChI InChI 1.03 "InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1" 1AG InChIKey InChI 1.03 DCPCOKIYJYGMDN-HUDVFFLJSA-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 1AG "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" 1AG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2S)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1AG "Create component" 2010-04-13 RCSB 1AG "Modify descriptor" 2011-06-04 RCSB #