data_39Y # _chem_comp.id 39Y _chem_comp.name "(2E,5S)-5-methylhept-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-14 _chem_comp.pdbx_modified_date 2014-10-03 _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 142.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 39Y _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 4U0G _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 39Y O O2 O 0 1 N N N -75.832 16.514 54.470 -2.964 -1.193 0.166 O 39Y 1 39Y C8 C9 C 0 1 N N N -75.118 15.502 54.494 -2.863 0.018 0.139 C8 39Y 2 39Y C9 C10 C 0 1 N N N -73.756 15.464 53.927 -1.576 0.641 -0.203 C9 39Y 3 39Y C10 C11 C 0 1 N N N -73.225 16.527 53.379 -0.522 -0.121 -0.483 C10 39Y 4 39Y C11 C12 C 0 1 N N N -71.855 16.573 52.794 0.797 0.517 -0.834 C11 39Y 5 39Y C12 C13 C 0 1 N N S -71.120 17.864 53.110 1.886 -0.016 0.099 C12 39Y 6 39Y C13 C14 C 0 1 N N N -70.930 18.002 54.617 2.082 -1.513 -0.149 C13 39Y 7 39Y C14 C15 C 0 1 N N N -69.824 17.918 52.394 3.198 0.723 -0.174 C14 39Y 8 39Y C15 C16 C 0 1 N N N -69.827 17.611 50.917 4.254 0.279 0.841 C15 39Y 9 39Y H14 H10 H 0 1 N N N -73.189 14.545 53.965 -1.487 1.717 -0.228 H14 39Y 10 39Y H15 H11 H 0 1 N N N -73.818 17.429 53.349 -0.611 -1.197 -0.459 H15 39Y 11 39Y H16 H12 H 0 1 N N N -71.273 15.731 53.196 1.054 0.278 -1.866 H16 39Y 12 39Y H17 H13 H 0 1 N N N -71.936 16.474 51.701 0.719 1.599 -0.721 H17 39Y 13 39Y H18 H14 H 0 1 N N N -71.743 18.703 52.768 1.587 0.145 1.135 H18 39Y 14 39Y H21 H15 H 0 1 N N N -70.397 18.939 54.836 1.148 -2.039 0.045 H21 39Y 15 39Y H19 H16 H 0 1 N N N -71.913 18.015 55.111 2.381 -1.673 -1.185 H19 39Y 16 39Y H20 H17 H 0 1 N N N -70.343 17.151 54.992 2.858 -1.892 0.516 H20 39Y 17 39Y H23 H18 H 0 1 N N N -69.422 18.934 52.518 3.543 0.491 -1.181 H23 39Y 18 39Y H22 H19 H 0 1 N N N -69.150 17.196 52.879 3.036 1.797 -0.084 H22 39Y 19 39Y H26 H20 H 0 1 N N N -68.803 17.689 50.524 3.909 0.512 1.849 H26 39Y 20 39Y H24 H21 H 0 1 N N N -70.205 16.591 50.756 4.416 -0.795 0.751 H24 39Y 21 39Y H25 H22 H 0 1 N N N -70.476 18.329 50.395 5.188 0.805 0.647 H25 39Y 22 39Y OXT OXT O 0 1 N Y N -75.540 14.348 55.033 -3.932 0.790 0.417 OXT 39Y 23 39Y HXT HXT H 0 1 N Y N -76.424 14.457 55.364 -4.758 0.335 0.633 HXT 39Y 24 # 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 39Y O C8 DOUB N N 1 39Y C8 C9 SING N N 2 39Y C9 C10 DOUB N E 3 39Y C10 C11 SING N N 4 39Y C11 C12 SING N N 5 39Y C12 C13 SING N N 6 39Y C12 C14 SING N N 7 39Y C14 C15 SING N N 8 39Y C9 H14 SING N N 9 39Y C10 H15 SING N N 10 39Y C11 H16 SING N N 11 39Y C11 H17 SING N N 12 39Y C12 H18 SING N N 13 39Y C13 H21 SING N N 14 39Y C13 H19 SING N N 15 39Y C13 H20 SING N N 16 39Y C14 H23 SING N N 17 39Y C14 H22 SING N N 18 39Y C15 H26 SING N N 19 39Y C15 H24 SING N N 20 39Y C15 H25 SING N N 21 39Y C8 OXT SING N N 22 39Y OXT HXT SING N N 23 # 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 39Y SMILES ACDLabs 12.01 "O=C(O)/C=C/CC(CC)C" 39Y InChI InChI 1.03 "InChI=1S/C8H14O2/c1-3-7(2)5-4-6-8(9)10/h4,6-7H,3,5H2,1-2H3,(H,9,10)/b6-4+/t7-/m0/s1" 39Y InChIKey InChI 1.03 WCNAROBWFNTKGN-KNIZRNDPSA-N 39Y SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)C/C=C/C(O)=O" 39Y SMILES CACTVS 3.385 "CC[CH](C)CC=CC(O)=O" 39Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@H](C)C/C=C/C(=O)O" 39Y SMILES "OpenEye OEToolkits" 1.9.2 "CCC(C)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 39Y "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,5S)-5-methylhept-2-enoic acid" 39Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(E,5S)-5-methylhept-2-enoic 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 39Y "Create component" 2014-07-14 RCSB 39Y "Modify descriptor" 2014-09-05 RCSB 39Y "Initial release" 2014-10-08 RCSB #