data_9OD # _chem_comp.id 9OD _chem_comp.name "(2Z)-9-oxodec-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "9-keto-2(E)-decenoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-27 _chem_comp.pdbx_modified_date 2020-06-17 _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 184.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9OD _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 3BFA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 9OD O9 O9 O 0 1 N N N 13.437 14.128 -3.619 4.653 -0.864 0.822 O9 9OD 1 9OD C9 C9 C 0 1 N N N 13.286 13.653 -2.499 4.588 0.176 0.211 C9 9OD 2 9OD C10 C10 C 0 1 N N N 11.929 13.564 -1.863 5.832 0.995 -0.014 C10 9OD 3 9OD C8 C8 C 0 1 N N N 14.488 13.139 -1.730 3.265 0.650 -0.331 C8 9OD 4 9OD C7 C7 C 0 1 N N N 15.414 12.351 -2.657 2.174 -0.361 0.029 C7 9OD 5 9OD C6 C6 C 0 1 N N N 16.532 11.644 -1.905 0.830 0.121 -0.522 C6 9OD 6 9OD C5 C5 C 0 1 N N N 17.502 10.954 -2.863 -0.260 -0.890 -0.162 C5 9OD 7 9OD C4 C4 C 0 1 N N N 18.971 11.161 -2.468 -1.604 -0.408 -0.713 C4 9OD 8 9OD C3 C3 C 0 1 N N N 19.818 10.152 -3.212 -2.678 -1.404 -0.359 C3 9OD 9 9OD C2 C2 C 0 1 N N N 21.155 10.067 -3.198 -3.803 -0.992 0.221 C2 9OD 10 9OD C1 C1 C 0 1 N N N 22.083 10.942 -2.451 -4.159 0.434 0.203 C1 9OD 11 9OD OE1 OE1 O 0 1 N N N 23.306 10.709 -2.568 -5.216 0.874 0.915 OE1 9OD 12 9OD OE2 OE2 O 0 1 N N N 21.666 11.879 -1.736 -3.501 1.216 -0.454 OE2 9OD 13 9OD H10 H10 H 0 1 N N N 12.037 13.542 -0.769 6.686 0.494 0.443 H10 9OD 14 9OD H10A H10A H 0 0 N N N 11.329 14.439 -2.155 6.006 1.105 -1.084 H10A 9OD 15 9OD H10B H10B H 0 0 N N N 11.426 12.646 -2.200 5.706 1.980 0.436 H10B 9OD 16 9OD H8 H8 H 0 1 N N N 15.039 13.992 -1.308 3.020 1.619 0.105 H8 9OD 17 9OD H8A H8A H 0 1 N N N 14.141 12.477 -0.923 3.329 0.745 -1.415 H8A 9OD 18 9OD H7 H7 H 0 1 N N N 14.816 11.593 -3.184 2.419 -1.329 -0.407 H7 9OD 19 9OD H7A H7A H 0 1 N N N 15.878 13.065 -3.353 2.110 -0.456 1.113 H7A 9OD 20 9OD H6 H6 H 0 1 N N N 17.087 12.387 -1.313 0.586 1.090 -0.086 H6 9OD 21 9OD H6A H6A H 0 1 N N N 16.082 10.878 -1.256 0.895 0.216 -1.606 H6A 9OD 22 9OD H5 H5 H 0 1 N N N 17.289 9.875 -2.856 -0.015 -1.859 -0.598 H5 9OD 23 9OD H5A H5A H 0 1 N N N 17.358 11.396 -3.860 -0.325 -0.985 0.922 H5A 9OD 24 9OD H4 H4 H 0 1 N N N 19.287 12.180 -2.734 -1.849 0.561 -0.278 H4 9OD 25 9OD H4A H4A H 0 1 N N N 19.091 11.024 -1.383 -1.539 -0.313 -1.797 H4A 9OD 26 9OD H3 H3 H 0 1 N N N 19.292 9.427 -3.815 -2.536 -2.452 -0.576 H3 9OD 27 9OD H2 H2 H 0 1 N N N 21.599 9.281 -3.791 -4.453 -1.705 0.706 H2 9OD 28 9OD HOE1 HOE1 H 0 0 N N N 23.799 11.334 -2.049 -5.411 1.820 0.872 HOE1 9OD 29 # # 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 9OD O9 C9 DOUB N N 1 9OD C9 C10 SING N N 2 9OD C9 C8 SING N N 3 9OD C8 C7 SING N N 4 9OD C7 C6 SING N N 5 9OD C6 C5 SING N N 6 9OD C5 C4 SING N N 7 9OD C4 C3 SING N N 8 9OD C3 C2 DOUB N N 9 9OD C2 C1 SING N N 10 9OD C1 OE1 SING N N 11 9OD C1 OE2 DOUB N N 12 9OD C10 H10 SING N N 13 9OD C10 H10A SING N N 14 9OD C10 H10B SING N N 15 9OD C8 H8 SING N N 16 9OD C8 H8A SING N N 17 9OD C7 H7 SING N N 18 9OD C7 H7A SING N N 19 9OD C6 H6 SING N N 20 9OD C6 H6A SING N N 21 9OD C5 H5 SING N Z 22 9OD C5 H5A SING N N 23 9OD C4 H4 SING N N 24 9OD C4 H4A SING N N 25 9OD C3 H3 SING N N 26 9OD C2 H2 SING N N 27 9OD OE1 HOE1 SING N N 28 # # 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 9OD SMILES ACDLabs 10.04 "O=C(C)CCCCC/C=C\C(=O)O" 9OD SMILES_CANONICAL CACTVS 3.341 "CC(=O)CCCCC\C=C/C(O)=O" 9OD SMILES CACTVS 3.341 "CC(=O)CCCCCC=CC(O)=O" 9OD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)CCCCC\C=C/C(=O)O" 9OD SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)CCCCCC=CC(=O)O" 9OD InChI InChI 1.03 "InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8H,2-5,7H2,1H3,(H,12,13)/b8-6-" 9OD InChIKey InChI 1.03 INJRDZMWIAYEMM-VURMDHGXSA-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 9OD "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z)-9-oxodec-2-enoic acid" 9OD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-9-oxodec-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 9OD "Create component" 2007-11-27 PDBJ 9OD "Modify descriptor" 2011-06-04 RCSB 9OD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9OD _pdbx_chem_comp_synonyms.name "9-keto-2(E)-decenoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##