data_243 # _chem_comp.id 243 _chem_comp.name "(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H32 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-17 _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 296.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 243 _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 2RCO _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 243 OAS OAS O 0 1 N N N -0.601 32.927 26.252 -9.115 -2.426 -0.086 OAS 243 1 243 CAA CAA C 0 1 N N N -1.195 32.082 25.507 -8.226 -1.466 0.215 CAA 243 2 243 OAT OAT O 0 1 N N N -2.425 31.811 25.601 -8.521 -0.592 0.995 OAT 243 3 243 CAB CAB C 0 1 N N N -0.411 31.311 24.453 -6.859 -1.480 -0.420 CAB 243 4 243 CAC CAC C 0 1 N N N 0.936 30.758 24.958 -6.048 -0.287 0.089 CAC 243 5 243 CAD CAD C 0 1 N N N 0.807 29.861 26.193 -4.661 -0.301 -0.556 CAD 243 6 243 CAE CAE C 0 1 N N N -0.146 28.692 25.917 -3.849 0.892 -0.047 CAE 243 7 243 CAF CAF C 0 1 N N N -0.161 27.722 27.088 -2.462 0.878 -0.692 CAF 243 8 243 CAG CAG C 0 1 N N N -1.335 26.745 26.977 -1.651 2.072 -0.183 CAG 243 9 243 CAH CAH C 0 1 N N N -1.350 25.852 28.197 -0.264 2.057 -0.827 CAH 243 10 243 CAI CAI C 0 1 N N N -1.954 26.528 29.424 0.535 3.233 -0.326 CAI 243 11 243 CAJ CAJ C 0 1 N N N -1.271 26.825 30.547 1.734 3.040 0.214 CAJ 243 12 243 CAK CAK C 0 1 N N N 0.050 26.693 30.754 2.340 1.699 0.199 CAK 243 13 243 CAL CAL C 0 1 N N N 0.573 27.111 31.917 3.489 1.483 0.831 CAL 243 14 243 CAM CAM C 0 1 N N S 2.051 27.296 32.234 4.110 0.110 0.815 CAM 243 15 243 OAU OAU O 0 1 N N N 2.349 26.576 33.451 3.345 -0.750 -0.032 OAU 243 16 243 CAN CAN C 0 1 N N N 2.985 26.808 31.140 5.543 0.204 0.286 CAN 243 17 243 CAO CAO C 0 1 N N N 3.102 27.832 30.017 6.214 -1.167 0.386 CAO 243 18 243 CAP CAP C 0 1 N N N 4.201 27.440 29.042 7.647 -1.073 -0.143 CAP 243 19 243 CAQ CAQ C 0 1 N N N 3.806 26.358 28.069 8.319 -2.444 -0.042 CAQ 243 20 243 CAR CAR C 0 1 N N N 5.043 26.009 27.258 9.752 -2.349 -0.572 CAR 243 21 243 HOAS HOAS H 0 0 N N N -1.223 33.301 26.865 -9.979 -2.375 0.347 HOAS 243 22 243 HAB HAB H 0 1 N N N -1.027 30.461 24.125 -6.346 -2.406 -0.159 HAB 243 23 243 HABA HABA H 0 0 N N N -0.185 32.016 23.640 -6.961 -1.415 -1.503 HABA 243 24 243 HAC HAC H 0 1 N N N 1.386 30.164 24.149 -6.561 0.639 -0.172 HAC 243 25 243 HACA HACA H 0 0 N N N 1.554 31.621 25.247 -5.946 -0.352 1.172 HACA 243 26 243 HAD HAD H 0 1 N N N 1.799 29.462 26.453 -4.148 -1.227 -0.295 HAD 243 27 243 HADA HADA H 0 0 N N N 0.404 30.458 27.024 -4.762 -0.235 -1.639 HADA 243 28 243 HAE HAE H 0 1 N N N -1.162 29.085 25.763 -4.362 1.818 -0.308 HAE 243 29 243 HAEA HAEA H 0 0 N N N 0.199 28.158 25.019 -3.747 0.827 1.036 HAEA 243 30 243 HAF HAF H 0 1 N N N 0.780 27.152 27.092 -1.949 -0.047 -0.430 HAF 243 31 243 HAFA HAFA H 0 0 N N N -0.270 28.297 28.019 -2.564 0.944 -1.775 HAFA 243 32 243 HAG HAG H 0 1 N N N -2.279 27.307 26.919 -2.164 2.997 -0.444 HAG 243 33 243 HAGA HAGA H 0 0 N N N -1.224 26.133 26.070 -1.549 2.006 0.901 HAGA 243 34 243 HAH HAH H 0 1 N N N -1.949 24.959 27.964 0.249 1.132 -0.566 HAH 243 35 243 HAHA HAHA H 0 0 N N N -0.306 25.603 28.437 -0.366 2.123 -1.911 HAHA 243 36 243 HAI HAI H 0 1 N N N -3.002 26.787 29.390 0.134 4.232 -0.405 HAI 243 37 243 HAJ HAJ H 0 1 N N N -1.850 27.212 31.372 2.263 3.867 0.664 HAJ 243 38 243 HAK HAK H 0 1 N N N 0.682 26.257 29.995 1.852 0.892 -0.326 HAK 243 39 243 HAL HAL H 0 1 N N N -0.125 27.339 32.709 3.978 2.290 1.355 HAL 243 40 243 HAM HAM H 0 1 N N N 2.223 28.378 32.333 4.122 -0.295 1.827 HAM 243 41 243 HOAU HOAU H 0 0 N N N 2.414 25.647 33.262 3.291 -0.451 -0.950 HOAU 243 42 243 HAN HAN H 0 1 N N N 3.982 26.638 31.572 5.525 0.524 -0.756 HAN 243 43 243 HANA HANA H 0 0 N N N 2.576 25.876 30.722 6.102 0.927 0.878 HANA 243 44 243 HAO HAO H 0 1 N N N 2.145 27.883 29.477 6.232 -1.487 1.428 HAO 243 45 243 HAOA HAOA H 0 0 N N N 3.350 28.810 30.455 5.655 -1.890 -0.207 HAOA 243 46 243 HAP HAP H 0 1 N N N 4.474 28.334 28.462 7.629 -0.752 -1.185 HAP 243 47 243 HAPA HAPA H 0 0 N N N 5.033 27.042 29.642 8.207 -0.349 0.450 HAPA 243 48 243 HAQ HAQ H 0 1 N N N 3.444 25.472 28.612 8.337 -2.764 0.999 HAQ 243 49 243 HAQA HAQA H 0 0 N N N 2.994 26.703 27.412 7.760 -3.167 -0.635 HAQA 243 50 243 HAR HAR H 0 1 N N N 4.773 25.925 26.195 10.230 -3.326 -0.500 HAR 243 51 243 HARA HARA H 0 0 N N N 5.798 26.799 27.383 9.734 -2.029 -1.613 HARA 243 52 243 HARB HARB H 0 0 N N N 5.453 25.051 27.609 10.311 -1.626 0.021 HARB 243 53 # 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 243 CAA OAS SING N N 1 243 OAS HOAS SING N N 2 243 CAB CAA SING N N 3 243 CAA OAT DOUB N N 4 243 CAB CAC SING N N 5 243 CAB HAB SING N N 6 243 CAB HABA SING N N 7 243 CAC CAD SING N N 8 243 CAC HAC SING N N 9 243 CAC HACA SING N N 10 243 CAE CAD SING N N 11 243 CAD HAD SING N N 12 243 CAD HADA SING N N 13 243 CAE CAF SING N N 14 243 CAE HAE SING N N 15 243 CAE HAEA SING N N 16 243 CAG CAF SING N N 17 243 CAF HAF SING N N 18 243 CAF HAFA SING N N 19 243 CAG CAH SING N N 20 243 CAG HAG SING N N 21 243 CAG HAGA SING N N 22 243 CAH CAI SING N N 23 243 CAH HAH SING N N 24 243 CAH HAHA SING N N 25 243 CAI CAJ DOUB N Z 26 243 CAI HAI SING N N 27 243 CAJ CAK SING N N 28 243 CAJ HAJ SING N N 29 243 CAK CAL DOUB N E 30 243 CAK HAK SING N N 31 243 CAL CAM SING N N 32 243 CAL HAL SING N N 33 243 CAN CAM SING N N 34 243 CAM OAU SING N N 35 243 CAM HAM SING N N 36 243 OAU HOAU SING N N 37 243 CAO CAN SING N N 38 243 CAN HAN SING N N 39 243 CAN HANA SING N N 40 243 CAP CAO SING N N 41 243 CAO HAO SING N N 42 243 CAO HAOA SING N N 43 243 CAQ CAP SING N N 44 243 CAP HAP SING N N 45 243 CAP HAPA SING N N 46 243 CAR CAQ SING N N 47 243 CAQ HAQ SING N N 48 243 CAQ HAQA SING N N 49 243 CAR HAR SING N N 50 243 CAR HARA SING N N 51 243 CAR HARB SING N N 52 # 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 243 SMILES ACDLabs 10.04 "O=C(O)CCCCCCC/C=C\C=C\C(O)CCCCC" 243 SMILES_CANONICAL CACTVS 3.341 "CCCCC[C@H](O)\C=C\C=C/CCCCCCCC(O)=O" 243 SMILES CACTVS 3.341 "CCCCC[CH](O)C=CC=CCCCCCCCC(O)=O" 243 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC[C@@H](\C=C\C=C/CCCCCCCC(=O)O)O" 243 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC(C=CC=CCCCCCCCC(=O)O)O" 243 InChI InChI 1.03 "InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1" 243 InChIKey InChI 1.03 HNICUWMFWZBIFP-IRQZEAMPSA-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 243 "SYSTEMATIC NAME" ACDLabs 10.04 "(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid" 243 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic 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 243 "Create component" 2007-07-17 RCSB 243 "Modify descriptor" 2011-06-04 RCSB #