data_9GE # _chem_comp.id 9GE _chem_comp.name "(~{E})-13-methyltetradec-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H28 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-18 _chem_comp.pdbx_modified_date 2017-11-10 _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 240.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9GE _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 5O0Z _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 9GE C C1 C 0 1 N N N 26.639 38.861 17.683 7.240 -0.522 -0.071 C 9GE 1 9GE O O1 O 0 1 N N N 25.864 39.865 17.756 7.397 -0.749 1.112 O 9GE 2 9GE CA C2 C 0 1 N N N 26.412 37.828 16.637 5.998 0.108 -0.539 CA 9GE 3 9GE C04 C3 C 0 1 N N N 25.467 37.943 15.679 5.045 0.431 0.333 C04 9GE 4 9GE C05 C4 C 0 1 N N N 25.319 37.016 14.387 3.772 1.077 -0.148 C05 9GE 5 9GE C06 C5 C 0 1 N N N 25.563 37.871 12.952 2.572 0.256 0.328 C06 9GE 6 9GE O1 O2 O 0 1 N Y N 27.728 38.711 18.442 8.207 -0.843 -0.954 O1 9GE 7 9GE H1 H1 H 0 1 N N N 27.032 36.944 16.644 5.858 0.310 -1.591 H1 9GE 8 9GE H2 H2 H 0 1 N N N 24.744 38.736 15.798 5.185 0.229 1.384 H2 9GE 9 9GE H3 H3 H 0 1 N N N 24.307 36.586 14.375 3.703 2.088 0.255 H3 9GE 10 9GE H4 H4 H 0 1 N N N 26.061 36.206 14.446 3.774 1.120 -1.237 H4 9GE 11 9GE H5 H5 H 0 1 N N N 25.080 38.856 12.866 2.641 -0.755 -0.074 H5 9GE 12 9GE H6 H6 H 0 1 N N N 26.594 37.934 12.574 2.570 0.213 1.418 H6 9GE 13 9GE H8 H8 H 0 1 N N N 27.816 39.458 19.022 9.008 -1.252 -0.598 H8 9GE 14 9GE C1 C6 C 0 1 N N N ? ? ? 1.279 0.912 -0.159 C1 9GE 15 9GE C2 C7 C 0 1 N N N ? ? ? 0.079 0.091 0.317 C2 9GE 16 9GE C3 C8 C 0 1 N N N ? ? ? -1.214 0.747 -0.171 C3 9GE 17 9GE C4 C9 C 0 1 N N N ? ? ? -2.414 -0.075 0.305 C4 9GE 18 9GE C5 C10 C 0 1 N N N ? ? ? -3.707 0.582 -0.182 C5 9GE 19 9GE C6 C11 C 0 1 N N N ? ? ? -4.907 -0.240 0.294 C6 9GE 20 9GE C7 C12 C 0 1 N N N ? ? ? -6.200 0.417 -0.194 C7 9GE 21 9GE C8 C13 C 0 1 N N N ? ? ? -7.400 -0.405 0.282 C8 9GE 22 9GE C9 C14 C 0 1 N N N ? ? ? -8.695 0.316 -0.097 C9 9GE 23 9GE C10 C15 C 0 1 N N N ? ? ? -7.370 -1.783 -0.382 C10 9GE 24 9GE H7 H7 H 0 1 N N N ? ? ? 1.210 1.923 0.243 H7 9GE 25 9GE H9 H9 H 0 1 N N N ? ? ? 1.281 0.954 -1.248 H9 9GE 26 9GE H10 H10 H 0 1 N N N ? ? ? 0.148 -0.920 -0.086 H10 9GE 27 9GE H11 H11 H 0 1 N N N ? ? ? 0.077 0.048 1.406 H11 9GE 28 9GE H12 H12 H 0 1 N N N ? ? ? -1.283 1.758 0.232 H12 9GE 29 9GE H13 H13 H 0 1 N N N ? ? ? -1.212 0.789 -1.260 H13 9GE 30 9GE H14 H14 H 0 1 N N N ? ? ? -2.345 -1.085 -0.097 H14 9GE 31 9GE H15 H15 H 0 1 N N N ? ? ? -2.416 -0.117 1.395 H15 9GE 32 9GE H16 H16 H 0 1 N N N ? ? ? -3.776 1.592 0.221 H16 9GE 33 9GE H17 H17 H 0 1 N N N ? ? ? -3.705 0.624 -1.271 H17 9GE 34 9GE H18 H18 H 0 1 N N N ? ? ? -4.838 -1.250 -0.109 H18 9GE 35 9GE H19 H19 H 0 1 N N N ? ? ? -4.909 -0.282 1.383 H19 9GE 36 9GE H20 H20 H 0 1 N N N ? ? ? -6.269 1.427 0.209 H20 9GE 37 9GE H21 H21 H 0 1 N N N ? ? ? -6.198 0.459 -1.283 H21 9GE 38 9GE H22 H22 H 0 1 N N N ? ? ? -7.354 -0.522 1.365 H22 9GE 39 9GE H23 H23 H 0 1 N N N ? ? ? -8.741 0.433 -1.180 H23 9GE 40 9GE H24 H24 H 0 1 N N N ? ? ? -9.550 -0.269 0.242 H24 9GE 41 9GE H25 H25 H 0 1 N N N ? ? ? -8.716 1.298 0.376 H25 9GE 42 9GE H26 H26 H 0 1 N N N ? ? ? -7.417 -1.666 -1.464 H26 9GE 43 9GE H27 H27 H 0 1 N N N ? ? ? -6.448 -2.297 -0.111 H27 9GE 44 9GE H28 H28 H 0 1 N N N ? ? ? -8.225 -2.368 -0.042 H28 9GE 45 # 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 9GE C06 C05 SING N N 1 9GE C05 C04 SING N N 2 9GE C04 CA DOUB N E 3 9GE CA C SING N N 4 9GE C O DOUB N N 5 9GE C O1 SING N N 6 9GE CA H1 SING N N 7 9GE C04 H2 SING N N 8 9GE C05 H3 SING N N 9 9GE C05 H4 SING N N 10 9GE C06 H5 SING N N 11 9GE C06 H6 SING N N 12 9GE O1 H8 SING N N 13 9GE C06 C1 SING N N 14 9GE C1 C2 SING N N 15 9GE C2 C3 SING N N 16 9GE C3 C4 SING N N 17 9GE C4 C5 SING N N 18 9GE C5 C6 SING N N 19 9GE C6 C7 SING N N 20 9GE C7 C8 SING N N 21 9GE C8 C9 SING N N 22 9GE C8 C10 SING N N 23 9GE C1 H7 SING N N 24 9GE C1 H9 SING N N 25 9GE C2 H10 SING N N 26 9GE C2 H11 SING N N 27 9GE C3 H12 SING N N 28 9GE C3 H13 SING N N 29 9GE C4 H14 SING N N 30 9GE C4 H15 SING N N 31 9GE C5 H16 SING N N 32 9GE C5 H17 SING N N 33 9GE C6 H18 SING N N 34 9GE C6 H19 SING N N 35 9GE C7 H20 SING N N 36 9GE C7 H21 SING N N 37 9GE C8 H22 SING N N 38 9GE C9 H23 SING N N 39 9GE C9 H24 SING N N 40 9GE C9 H25 SING N N 41 9GE C10 H26 SING N N 42 9GE C10 H27 SING N N 43 9GE C10 H28 SING N N 44 # 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 9GE InChI InChI 1.03 "InChI=1S/C15H28O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h11,13-14H,3-10,12H2,1-2H3,(H,16,17)/b13-11+" 9GE InChIKey InChI 1.03 HNGBGNIRFVZXOQ-ACCUITESSA-N 9GE SMILES_CANONICAL CACTVS 3.385 "CC(C)CCCCCCCCC\C=C\C(O)=O" 9GE SMILES CACTVS 3.385 "CC(C)CCCCCCCCCC=CC(O)=O" 9GE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CCCCCCCCC/C=C/C(=O)O" 9GE SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CCCCCCCCCC=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 9GE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-13-methyltetradec-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 9GE "Create component" 2017-05-18 RCSB 9GE "Initial release" 2017-11-15 RCSB #