data_0W5 # _chem_comp.id 0W5 _chem_comp.name "(2E,4E)-11-methyldodeca-2,4-dienoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H22 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-19 _chem_comp.pdbx_modified_date 2012-10-19 _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 210.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0W5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4FZC _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 0W5 O1 O1 O 0 1 N N N 58.945 -134.318 36.626 6.059 -1.338 0.106 O1 0W5 1 0W5 C2 C2 C 0 1 N N N 59.159 -134.373 35.416 5.964 -0.229 -0.383 C2 0W5 2 0W5 C27 C27 C 0 1 N N N 57.988 -134.137 34.532 4.730 0.468 -0.326 C27 0W5 3 0W5 C28 C28 C 0 1 N N N 56.743 -133.845 34.989 3.659 -0.102 0.274 C28 0W5 4 0W5 C29 C29 C 0 1 N N N 55.594 -133.691 34.082 2.386 0.617 0.334 C29 0W5 5 0W5 C30 C30 C 0 1 N N N 54.327 -133.379 34.418 1.330 0.055 0.926 C30 0W5 6 0W5 C31 C31 C 0 1 N N N 53.312 -133.381 33.308 0.019 0.796 0.987 C31 0W5 7 0W5 C32 C32 C 0 1 N N N 51.991 -132.615 33.480 -1.086 -0.073 0.382 C32 0W5 8 0W5 C33 C33 C 0 1 N N N 51.224 -132.950 32.169 -2.417 0.678 0.444 C33 0W5 9 0W5 C34 C34 C 0 1 N N N 49.801 -132.366 31.977 -3.522 -0.190 -0.161 C34 0W5 10 0W5 C35 C35 C 0 1 N N N 49.308 -132.935 30.601 -4.853 0.561 -0.098 C35 0W5 11 0W5 C36 C36 C 0 1 N N N 47.880 -132.535 30.110 -5.958 -0.307 -0.703 C36 0W5 12 0W5 C37 C37 C 0 1 N N N 47.713 -130.991 29.941 -6.156 -1.555 0.161 C37 0W5 13 0W5 C38 C38 C 0 1 N N N 47.600 -133.235 28.738 -7.263 0.490 -0.755 C38 0W5 14 0W5 H28 H28 H 0 1 N N N 58.136 -134.201 33.464 4.645 1.452 -0.761 H28 0W5 15 0W5 H29 H29 H 0 1 N N N 56.591 -133.722 36.051 3.744 -1.087 0.709 H29 0W5 16 0W5 H30 H30 H 0 1 N N N 55.788 -133.845 33.031 2.301 1.602 -0.101 H30 0W5 17 0W5 H31 H31 H 0 1 N N N 54.054 -133.139 35.435 1.415 -0.929 1.361 H31 0W5 18 0W5 H32 H32 H 0 1 N N N 53.048 -134.432 33.119 -0.223 1.020 2.026 H32 0W5 19 0W5 H33 H33 H 0 1 N N N 53.810 -132.963 32.421 0.100 1.725 0.424 H33 0W5 20 0W5 H34 H34 H 0 1 N N N 52.169 -131.533 33.569 -0.844 -0.298 -0.657 H34 0W5 21 0W5 H35 H35 H 0 1 N N N 51.440 -132.970 34.363 -1.166 -1.003 0.946 H35 0W5 22 0W5 H36 H36 H 0 1 N N N 51.136 -134.045 32.115 -2.659 0.903 1.483 H36 0W5 23 0W5 H37 H37 H 0 1 N N N 51.839 -132.590 31.331 -2.336 1.608 -0.119 H37 0W5 24 0W5 H38 H38 H 0 1 N N N 49.835 -131.267 31.950 -3.280 -0.415 -1.199 H38 0W5 25 0W5 H39 H39 H 0 1 N N N 49.136 -132.693 32.790 -3.603 -1.120 0.403 H39 0W5 26 0W5 H40 H40 H 0 1 N N N 49.333 -134.032 30.673 -5.095 0.786 0.941 H40 0W5 27 0W5 H41 H41 H 0 1 N N N 50.023 -132.601 29.834 -4.772 1.491 -0.661 H41 0W5 28 0W5 H42 H42 H 0 1 N N N 47.142 -132.891 30.844 -5.674 -0.606 -1.712 H42 0W5 29 0W5 H43 H43 H 0 1 N N N 47.909 -130.493 30.902 -5.227 -2.123 0.197 H43 0W5 30 0W5 H44 H44 H 0 1 N N N 48.426 -130.626 29.187 -6.440 -1.256 1.170 H44 0W5 31 0W5 H45 H45 H 0 1 N N N 46.687 -130.767 29.614 -6.943 -2.174 -0.271 H45 0W5 32 0W5 H46 H46 H 0 1 N N N 47.716 -134.323 28.850 -7.121 1.379 -1.370 H46 0W5 33 0W5 H47 H47 H 0 1 N N N 46.574 -133.007 28.413 -8.050 -0.129 -1.186 H47 0W5 34 0W5 H48 H48 H 0 1 N N N 48.313 -132.866 27.986 -7.547 0.788 0.254 H48 0W5 35 0W5 OXT OXT O 0 1 N Y N ? ? ? 7.033 0.341 -0.977 OXT 0W5 36 0W5 HXT HXT H 0 1 N Y N ? ? ? 7.829 -0.207 -0.963 HXT 0W5 37 # 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 0W5 C38 C36 SING N N 1 0W5 C37 C36 SING N N 2 0W5 C36 C35 SING N N 3 0W5 C35 C34 SING N N 4 0W5 C34 C33 SING N N 5 0W5 C33 C32 SING N N 6 0W5 C31 C32 SING N N 7 0W5 C31 C30 SING N N 8 0W5 C29 C30 DOUB N E 9 0W5 C29 C28 SING N N 10 0W5 C27 C28 DOUB N E 11 0W5 C27 C2 SING N N 12 0W5 C2 O1 DOUB N N 13 0W5 C27 H28 SING N N 14 0W5 C28 H29 SING N N 15 0W5 C29 H30 SING N N 16 0W5 C30 H31 SING N N 17 0W5 C31 H32 SING N N 18 0W5 C31 H33 SING N N 19 0W5 C32 H34 SING N N 20 0W5 C32 H35 SING N N 21 0W5 C33 H36 SING N N 22 0W5 C33 H37 SING N N 23 0W5 C34 H38 SING N N 24 0W5 C34 H39 SING N N 25 0W5 C35 H40 SING N N 26 0W5 C35 H41 SING N N 27 0W5 C36 H42 SING N N 28 0W5 C37 H43 SING N N 29 0W5 C37 H44 SING N N 30 0W5 C37 H45 SING N N 31 0W5 C38 H46 SING N N 32 0W5 C38 H47 SING N N 33 0W5 C38 H48 SING N N 34 0W5 C2 OXT SING N N 35 0W5 OXT HXT SING N N 36 # 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 0W5 SMILES ACDLabs 12.01 "O=C(O)\C=C\C=C\CCCCCC(C)C" 0W5 InChI InChI 1.03 "InChI=1S/C13H22O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3,(H,14,15)/b7-5+,11-9+" 0W5 InChIKey InChI 1.03 WJLRHDFJRFVDLR-JEGFTUTRSA-N 0W5 SMILES_CANONICAL CACTVS 3.370 "CC(C)CCCCC/C=C/C=C/C(O)=O" 0W5 SMILES CACTVS 3.370 "CC(C)CCCCCC=CC=CC(O)=O" 0W5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CCCCC/C=C/C=C/C(=O)O" 0W5 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CCCCCC=CC=CC(=O)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 0W5 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,4E)-11-methyldodeca-2,4-dienoic acid" 0W5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4E)-11-methyldodeca-2,4-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 0W5 "Create component" 2012-07-19 RCSB 0W5 "Create component" 2012-10-11 RCSB 0W5 "Initial release" 2012-10-19 RCSB #