data_02U # _chem_comp.id 02U _chem_comp.name "14-methylhexadec-9-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H32 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-10 _chem_comp.pdbx_modified_date 2011-09-30 _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 268.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 02U _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 3S04 _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 02U C C C 0 1 N N N 7.583 -21.176 59.121 -7.824 -1.196 0.002 C 02U 1 02U O O O 0 1 N N N 6.402 -20.835 59.264 -7.461 -2.034 0.793 O 02U 2 02U OXT OXT O 0 1 N Y N ? ? ? -9.097 -1.181 -0.424 OXT 02U 3 02U CH3 CH3 C 0 1 N N N 8.293 -21.945 60.261 -6.849 -0.163 -0.502 CH3 02U 4 02U HXT HXT H 0 1 N Y N ? ? ? -9.686 -1.861 -0.070 HXT 02U 5 02U H1 H1 H 0 1 N N N 8.799 -22.082 61.228 -6.761 -0.245 -1.586 H1 02U 6 02U H2 H2 H 0 1 N N N 8.408 -22.693 61.060 -7.207 0.832 -0.241 H2 02U 7 02U C1 C1 C 0 1 N N N ? ? ? -5.480 -0.398 0.139 C1 02U 8 02U C2 C2 C 0 1 N N N ? ? ? -4.490 0.650 -0.372 C2 02U 9 02U C3 C3 C 0 1 N N N ? ? ? -3.121 0.415 0.269 C3 02U 10 02U C4 C4 C 0 1 N N N ? ? ? -2.132 1.464 -0.242 C4 02U 11 02U C5 C5 C 0 1 N N N ? ? ? -0.763 1.229 0.400 C5 02U 12 02U C6 C6 C 0 1 N N N ? ? ? 0.227 2.277 -0.112 C6 02U 13 02U C7 C7 C 0 1 N N N ? ? ? 1.576 2.046 0.520 C7 02U 14 02U C8 C8 C 0 1 N N N ? ? ? 2.635 1.891 -0.235 C8 02U 15 02U C9 C9 C 0 1 N N N ? ? ? 3.983 1.660 0.397 C9 02U 16 02U C10 C10 C 0 1 N N N ? ? ? 4.596 0.376 -0.165 C10 02U 17 02U C11 C11 C 0 1 N N N ? ? ? 5.965 0.141 0.477 C11 02U 18 02U C12 C12 C 0 1 N N N ? ? ? 6.578 -1.143 -0.085 C12 02U 19 02U C13 C13 C 0 1 N N N ? ? ? 6.857 -0.964 -1.579 C13 02U 20 02U C14 C14 C 0 1 N N N ? ? ? 7.889 -1.445 0.645 C14 02U 21 02U C15 C15 C 0 1 N N N ? ? ? 8.438 -2.792 0.171 C15 02U 22 02U H3 H3 H 0 1 N N N ? ? ? -5.568 -0.317 1.223 H3 02U 23 02U H4 H4 H 0 1 N N N ? ? ? -5.122 -1.394 -0.122 H4 02U 24 02U H5 H5 H 0 1 N N N ? ? ? -4.403 0.569 -1.456 H5 02U 25 02U H6 H6 H 0 1 N N N ? ? ? -4.848 1.646 -0.111 H6 02U 26 02U H7 H7 H 0 1 N N N ? ? ? -3.209 0.497 1.353 H7 02U 27 02U H8 H8 H 0 1 N N N ? ? ? -2.764 -0.581 0.008 H8 02U 28 02U H9 H9 H 0 1 N N N ? ? ? -2.044 1.382 -1.326 H9 02U 29 02U H10 H10 H 0 1 N N N ? ? ? -2.489 2.460 0.019 H10 02U 30 02U H11 H11 H 0 1 N N N ? ? ? -0.850 1.310 1.483 H11 02U 31 02U H12 H12 H 0 1 N N N ? ? ? -0.405 0.233 0.138 H12 02U 32 02U H13 H13 H 0 1 N N N ? ? ? 0.315 2.196 -1.196 H13 02U 33 02U H14 H14 H 0 1 N N N ? ? ? -0.131 3.273 0.149 H14 02U 34 02U H15 H15 H 0 1 N N N ? ? ? 1.668 2.008 1.595 H15 02U 35 02U H16 H16 H 0 1 N N N ? ? ? 2.542 1.929 -1.310 H16 02U 36 02U H17 H17 H 0 1 N N N ? ? ? 4.638 2.503 0.175 H17 02U 37 02U H18 H18 H 0 1 N N N ? ? ? 3.867 1.564 1.477 H18 02U 38 02U H19 H19 H 0 1 N N N ? ? ? 3.942 -0.467 0.057 H19 02U 39 02U H20 H20 H 0 1 N N N ? ? ? 4.713 0.471 -1.245 H20 02U 40 02U H21 H21 H 0 1 N N N ? ? ? 6.620 0.984 0.255 H21 02U 41 02U H22 H22 H 0 1 N N N ? ? ? 5.849 0.045 1.556 H22 02U 42 02U H23 H23 H 0 1 N N N ? ? ? 5.884 -1.971 0.058 H23 02U 43 02U H24 H24 H 0 1 N N N ? ? ? 7.552 -0.136 -1.722 H24 02U 44 02U H25 H25 H 0 1 N N N ? ? ? 7.294 -1.879 -1.980 H25 02U 45 02U H26 H26 H 0 1 N N N ? ? ? 5.924 -0.749 -2.099 H26 02U 46 02U H27 H27 H 0 1 N N N ? ? ? 8.614 -0.661 0.430 H27 02U 47 02U H28 H28 H 0 1 N N N ? ? ? 7.705 -1.485 1.719 H28 02U 48 02U H29 H29 H 0 1 N N N ? ? ? 7.713 -3.577 0.387 H29 02U 49 02U H30 H30 H 0 1 N N N ? ? ? 8.622 -2.752 -0.902 H30 02U 50 02U H31 H31 H 0 1 N N N ? ? ? 9.371 -3.007 0.692 H31 02U 51 # 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 02U C O DOUB N N 1 02U C CH3 SING N N 2 02U CH3 H1 SING N N 3 02U CH3 H2 SING N N 4 02U C OXT SING N N 5 02U OXT HXT SING N N 6 02U CH3 C1 SING N N 7 02U C1 C2 SING N N 8 02U C2 C3 SING N N 9 02U C3 C4 SING N N 10 02U C4 C5 SING N N 11 02U C5 C6 SING N N 12 02U C6 C7 SING N N 13 02U C7 C8 DOUB N N 14 02U C8 C9 SING N N 15 02U C9 C10 SING N N 16 02U C10 C11 SING N N 17 02U C11 C12 SING N N 18 02U C12 C13 SING N N 19 02U C12 C14 SING N N 20 02U C14 C15 SING N N 21 02U C1 H3 SING N N 22 02U C1 H4 SING N N 23 02U C2 H5 SING N N 24 02U C2 H6 SING N N 25 02U C3 H7 SING N N 26 02U C3 H8 SING N N 27 02U C4 H9 SING N N 28 02U C4 H10 SING N N 29 02U C5 H11 SING N N 30 02U C5 H12 SING N N 31 02U C6 H13 SING N N 32 02U C6 H14 SING N N 33 02U C7 H15 SING N N 34 02U C8 H16 SING N N 35 02U C9 H17 SING N N 36 02U C9 H18 SING N N 37 02U C10 H19 SING N N 38 02U C10 H20 SING N N 39 02U C11 H21 SING N N 40 02U C11 H22 SING N N 41 02U C12 H23 SING N N 42 02U C13 H24 SING N N 43 02U C13 H25 SING N N 44 02U C13 H26 SING N N 45 02U C14 H27 SING N N 46 02U C14 H28 SING N N 47 02U C15 H29 SING N N 48 02U C15 H30 SING N N 49 02U C15 H31 SING N N 50 # 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 02U SMILES ACDLabs 12.01 "O=C(O)CCCCCCC/C=C/CCCC(C)CC" 02U InChI InChI 1.03 "InChI=1S/C17H32O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h6,8,16H,3-5,7,9-15H2,1-2H3,(H,18,19)" 02U InChIKey InChI 1.03 JSOOUDKFWVPPEF-UHFFFAOYSA-N 02U SMILES_CANONICAL CACTVS 3.370 "CCC(C)CCCC=CCCCCCCCC(O)=O" 02U SMILES CACTVS 3.370 "CCC(C)CCCC=CCCCCCCCC(O)=O" 02U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCC(C)CCCC=CCCCCCCCC(=O)O" 02U SMILES "OpenEye OEToolkits" 1.7.2 "CCC(C)CCCC=CCCCCCCCC(=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 02U "SYSTEMATIC NAME" ACDLabs 12.01 "14-methylhexadec-9-enoic acid" 02U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "14-methylhexadec-9-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 02U "Create component" 2011-06-10 RCSB #