data_FA7 # _chem_comp.id FA7 _chem_comp.name "(2Z,4E)-7-methylocta-2,4-dienoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C9 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-08 _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 154.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FA7 _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 1DSR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 FA7 C1 C1 C 0 1 N N N 14.111 24.596 27.066 -2.981 -0.322 -0.120 C1 FA7 1 FA7 O O O 0 1 N N N 14.499 25.280 26.117 -2.106 -1.167 -0.116 O FA7 2 FA7 C2 C2 C 0 1 N N N 13.386 25.211 28.250 -2.638 1.054 -0.127 C2 FA7 3 FA7 C3 C3 C 0 1 N N N 13.561 26.407 28.841 -1.345 1.429 0.007 C3 FA7 4 FA7 C4 C4 C 0 1 N N N 14.477 27.333 28.521 -0.329 0.438 0.359 C4 FA7 5 FA7 C5 C5 C 0 1 N N N 14.599 28.530 29.111 0.961 0.782 0.377 C5 FA7 6 FA7 C6 C6 C 0 1 N N N 15.660 29.532 28.704 2.008 -0.239 0.740 C6 FA7 7 FA7 C7 C7 C 0 1 N N N 16.899 29.440 29.613 3.051 -0.319 -0.377 C7 FA7 8 FA7 C8 C8 C 0 1 N N N 18.045 30.334 29.119 3.799 1.013 -0.472 C8 FA7 9 FA7 C9 C9 C 0 1 N N N 16.520 29.826 31.054 4.044 -1.441 -0.068 C9 FA7 10 FA7 OXT OXT O 0 1 N Y N 14.300 23.272 27.110 -4.279 -0.694 -0.122 OXT FA7 11 FA7 H2 H2 H 0 1 N N N 12.612 24.595 28.684 -3.409 1.802 -0.239 H2 FA7 12 FA7 H3 H3 H 0 1 N N N 12.895 26.646 29.657 -1.064 2.460 -0.146 H3 FA7 13 FA7 H4 H4 H 0 1 N N N 15.169 27.096 27.727 -0.621 -0.573 0.604 H4 FA7 14 FA7 H5 H5 H 0 1 N N N 13.916 28.790 29.906 1.253 1.792 0.132 H5 FA7 15 FA7 H61 H61 H 0 1 N N N 15.964 29.325 27.667 2.494 0.054 1.671 H61 FA7 16 FA7 H62 H62 H 0 1 N N N 15.236 30.543 28.797 1.537 -1.214 0.867 H62 FA7 17 FA7 H7 H7 H 0 1 N N N 17.254 28.399 29.585 2.553 -0.524 -1.325 H7 FA7 18 FA7 H81 H81 H 0 1 N N N 17.909 30.548 28.049 3.091 1.812 -0.691 H81 FA7 19 FA7 H82 H82 H 0 1 N N N 18.044 31.278 29.684 4.296 1.218 0.476 H82 FA7 20 FA7 H83 H83 H 0 1 N N N 19.004 29.817 29.270 4.542 0.956 -1.267 H83 FA7 21 FA7 H91 H91 H 0 1 N N N 16.430 28.916 31.666 3.511 -2.389 -0.001 H91 FA7 22 FA7 H92 H92 H 0 1 N N N 17.300 30.476 31.477 4.787 -1.497 -0.864 H92 FA7 23 FA7 H93 H93 H 0 1 N N N 15.559 30.361 31.049 4.541 -1.235 0.879 H93 FA7 24 FA7 HXT HXT H 0 1 N N N 14.756 22.991 26.326 -4.413 -1.651 -0.121 HXT FA7 25 # 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 FA7 C1 O DOUB N N 1 FA7 C1 C2 SING N N 2 FA7 C1 OXT SING N N 3 FA7 C2 C3 DOUB N Z 4 FA7 C3 C4 SING N N 5 FA7 C4 C5 DOUB N N 6 FA7 C5 C6 SING N N 7 FA7 C6 C7 SING N E 8 FA7 C7 C8 SING N N 9 FA7 C7 C9 SING N N 10 FA7 C2 H2 SING N N 11 FA7 C3 H3 SING N N 12 FA7 C4 H4 SING N N 13 FA7 C5 H5 SING N N 14 FA7 C6 H61 SING N N 15 FA7 C6 H62 SING N N 16 FA7 C7 H7 SING N N 17 FA7 C8 H81 SING N N 18 FA7 C8 H82 SING N N 19 FA7 C8 H83 SING N N 20 FA7 C9 H91 SING N N 21 FA7 C9 H92 SING N N 22 FA7 C9 H93 SING N N 23 FA7 OXT HXT SING N N 24 # 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 FA7 SMILES ACDLabs 10.04 "O=C(O)/C=C\C=C\CC(C)C" FA7 SMILES_CANONICAL CACTVS 3.352 "CC(C)C\C=C\C=C/C(O)=O" FA7 SMILES CACTVS 3.352 "CC(C)CC=CC=CC(O)=O" FA7 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)C\C=C\C=C/C(=O)O" FA7 SMILES "OpenEye OEToolkits" 1.6.1 "CC(C)CC=CC=CC(=O)O" FA7 InChI InChI 1.03 "InChI=1S/C9H14O2/c1-8(2)6-4-3-5-7-9(10)11/h3-5,7-8H,6H2,1-2H3,(H,10,11)/b4-3+,7-5-" FA7 InChIKey InChI 1.03 ZPJFGJWTSDWBST-BZDQXIRASA-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 FA7 "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z,4E)-7-methylocta-2,4-dienoic acid" FA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2Z,4E)-7-methylocta-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 FA7 "Create component" 2010-09-08 EBI FA7 "Modify descriptor" 2011-06-04 RCSB #