data_MH9 # _chem_comp.id MH9 _chem_comp.name "(2E,4E)-DODECA-2,4-DIENOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type ? _chem_comp.formula "C12 H20 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-28 _chem_comp.pdbx_modified_date 2012-08-24 _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 196.286 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MH9 _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 3BDM _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 MH9 C C C 0 1 N N N 58.489 -134.199 35.023 -5.533 0.398 -0.113 C MH9 1 MH9 O O O 0 1 N N N 58.168 -135.222 35.678 -5.668 0.676 1.064 O MH9 2 MH9 C1 C1 C 0 1 N N N 57.389 -133.445 34.385 -4.276 -0.044 -0.597 C1 MH9 3 MH9 C2 C2 C 0 1 N N N 56.066 -133.794 34.468 -3.226 -0.157 0.249 C2 MH9 4 MH9 C3 C3 C 0 1 N N N 55.074 -132.973 33.751 -1.929 -0.614 -0.250 C3 MH9 5 MH9 C4 C4 C 0 1 N N N 53.727 -133.166 33.692 -0.894 -0.725 0.585 C4 MH9 6 MH9 C5 C5 C 0 1 N N N 52.914 -132.206 32.840 0.442 -1.196 0.070 C5 MH9 7 MH9 C6 C6 C 0 1 N N N 51.509 -132.670 32.477 1.517 -0.167 0.428 C6 MH9 8 MH9 C7 C7 C 0 1 N N N 50.428 -131.779 33.158 2.873 -0.645 -0.094 C7 MH9 9 MH9 C8 C8 C 0 1 N N N 48.949 -132.151 32.861 3.948 0.384 0.263 C8 MH9 10 MH9 C9 C9 C 0 1 N N N 48.074 -131.119 33.661 5.305 -0.094 -0.259 C9 MH9 11 MH9 C10 C10 C 0 1 N N N 46.524 -131.353 33.429 6.379 0.935 0.099 C10 MH9 12 MH9 C11 C11 C 0 1 N N N 45.730 -130.247 34.273 7.736 0.458 -0.424 C11 MH9 13 MH9 OXT OXT O 0 1 N Y N 59.811 -133.812 34.884 -6.581 0.506 -0.956 OXT MH9 14 MH9 H1 H1 H 0 1 N N N 57.644 -132.563 33.817 -4.156 -0.291 -1.642 H1 MH9 15 MH9 H2 H2 H 0 1 N N N 55.757 -134.652 35.046 -3.346 0.089 1.294 H2 MH9 16 MH9 H3 H3 H 0 1 N N N 55.459 -132.121 33.211 -1.809 -0.860 -1.295 H3 MH9 17 MH9 H4 H4 H 0 1 N N N 53.254 -133.973 34.232 -1.014 -0.479 1.629 H4 MH9 18 MH9 H51 H51 H 0 1 N N N 52.815 -131.267 33.405 0.690 -2.154 0.526 H51 MH9 19 MH9 H52 H52 H 0 1 N N N 53.464 -132.054 31.900 0.394 -1.310 -1.013 H52 MH9 20 MH9 H61 H61 H 0 1 N N N 51.385 -132.610 31.386 1.268 0.791 -0.028 H61 MH9 21 MH9 H62 H62 H 0 1 N N N 51.379 -133.709 32.814 1.564 -0.053 1.511 H62 MH9 22 MH9 H71 H71 H 0 1 N N N 50.574 -131.860 34.245 3.121 -1.603 0.361 H71 MH9 23 MH9 H72 H72 H 0 1 N N N 50.584 -130.749 32.806 2.826 -0.759 -1.178 H72 MH9 24 MH9 H81 H81 H 0 1 N N N 48.741 -132.083 31.783 3.700 1.342 -0.192 H81 MH9 25 MH9 H82 H82 H 0 1 N N N 48.734 -133.179 33.189 3.995 0.498 1.346 H82 MH9 26 MH9 H91 H91 H 0 1 N N N 48.290 -131.231 34.734 5.553 -1.052 0.197 H91 MH9 27 MH9 H92 H92 H 0 1 N N N 48.331 -130.104 33.324 5.257 -0.208 -1.342 H92 MH9 28 MH9 H101 H101 H 0 0 N N N 46.284 -131.255 32.360 6.131 1.893 -0.357 H101 MH9 29 MH9 H102 H102 H 0 0 N N N 46.240 -132.361 33.767 6.427 1.049 1.182 H102 MH9 30 MH9 H111 H111 H 0 0 N N N 44.648 -130.384 34.132 7.984 -0.501 0.032 H111 MH9 31 MH9 H112 H112 H 0 0 N N N 45.977 -130.353 35.340 7.688 0.343 -1.507 H112 MH9 32 MH9 H113 H113 H 0 0 N N N 46.021 -129.244 33.927 8.502 1.190 -0.169 H113 MH9 33 MH9 HXT HXT H 0 1 N N N 60.371 -134.425 35.345 -7.395 0.811 -0.534 HXT MH9 34 # 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 MH9 C O DOUB N N 1 MH9 C C1 SING N N 2 MH9 C1 C2 DOUB N N 3 MH9 C2 C3 SING N E 4 MH9 C3 C4 DOUB N N 5 MH9 C4 C5 SING N N 6 MH9 C5 C6 SING N N 7 MH9 C6 C7 SING N E 8 MH9 C7 C8 SING N N 9 MH9 C8 C9 SING N N 10 MH9 C9 C10 SING N N 11 MH9 C10 C11 SING N N 12 MH9 C OXT SING N N 13 MH9 C1 H1 SING N N 14 MH9 C2 H2 SING N N 15 MH9 C3 H3 SING N N 16 MH9 C4 H4 SING N N 17 MH9 C5 H51 SING N N 18 MH9 C5 H52 SING N N 19 MH9 C6 H61 SING N N 20 MH9 C6 H62 SING N N 21 MH9 C7 H71 SING N N 22 MH9 C7 H72 SING N N 23 MH9 C8 H81 SING N N 24 MH9 C8 H82 SING N N 25 MH9 C9 H91 SING N N 26 MH9 C9 H92 SING N N 27 MH9 C10 H101 SING N N 28 MH9 C10 H102 SING N N 29 MH9 C11 H111 SING N N 30 MH9 C11 H112 SING N N 31 MH9 C11 H113 SING N N 32 MH9 OXT HXT SING N N 33 # 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 MH9 SMILES ACDLabs 12.01 "O=C(O)\C=C\C=C\CCCCCCC" MH9 SMILES_CANONICAL CACTVS 3.370 "CCCCCCC/C=C/C=C/C(O)=O" MH9 SMILES CACTVS 3.370 "CCCCCCCC=CC=CC(O)=O" MH9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCC/C=C/C=C/C(=O)O" MH9 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCC=CC=CC(=O)O" MH9 InChI InChI 1.03 "InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-11H,2-7H2,1H3,(H,13,14)/b9-8+,11-10+" MH9 InChIKey InChI 1.03 HQSBWLQFLLMPKC-BNFZFUHLSA-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 MH9 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,4E)-dodeca-2,4-dienoic acid" MH9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2E,4E)-dodeca-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 MH9 "Create component" 2011-03-28 EBI MH9 "Modify descriptor" 2011-06-04 RCSB MH9 "Initial release" 2012-08-24 RCSB #