data_C9T # _chem_comp.id C9T _chem_comp.name "(2~{R})-2-methyloctanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H18 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-23 _chem_comp.pdbx_modified_date 2018-07-13 _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 158.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C9T _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 6EVH _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 C9T C1 C1 C 0 1 N N N 12.906 1.446 8.581 5.611 -0.201 -0.126 C1 C9T 1 C9T C2 C2 C 0 1 N N N 14.081 1.967 7.972 4.327 0.567 0.191 C2 C9T 2 C9T C3 C3 C 0 1 N N N 14.981 2.605 9.093 3.115 -0.289 -0.184 C3 C9T 3 C9T C4 C4 C 0 1 N N N 14.394 3.866 9.704 1.830 0.479 0.133 C4 C9T 4 C9T C5 C5 C 0 1 N N N 15.190 4.311 10.897 0.619 -0.377 -0.241 C5 C9T 5 C9T C6 C6 C 0 1 N N N 16.650 4.636 10.705 -0.666 0.391 0.076 C6 C9T 6 C9T C7 C7 C 0 1 N N R 17.297 5.303 11.924 -1.878 -0.465 -0.299 C7 C9T 7 C9T C7B C8 C 0 1 N N N 17.516 4.354 13.077 -1.919 -1.708 0.593 C7B C9T 8 C9T C C9 C 0 1 N N N 18.609 5.943 11.459 -3.139 0.336 -0.102 C C9T 9 C9T O O1 O 0 1 N N N 19.703 5.350 11.642 -3.075 1.475 0.296 O C9T 10 C9T H11 H1 H 0 1 N N N 12.263 0.995 7.811 5.631 -1.129 0.447 H11 C9T 11 C9T H13 H2 H 0 1 N N N 13.185 0.681 9.320 5.644 -0.431 -1.191 H13 C9T 12 C9T H12 H3 H 0 1 N N N 12.362 2.260 9.083 6.474 0.408 0.141 H12 C9T 13 C9T H21 H4 H 0 1 N N N 14.630 1.156 7.471 4.294 0.797 1.256 H21 C9T 14 C9T H22 H5 H 0 1 N N N 13.807 2.735 7.234 4.307 1.494 -0.382 H22 C9T 15 C9T H32 H6 H 0 1 N N N 15.117 1.863 9.893 3.148 -0.519 -1.249 H32 C9T 16 C9T H31 H7 H 0 1 N N N 15.958 2.854 8.654 3.134 -1.217 0.389 H31 C9T 17 C9T H41 H8 H 0 1 N N N 13.359 3.665 10.018 1.798 0.709 1.198 H41 C9T 18 C9T H42 H9 H 0 1 N N N 14.400 4.667 8.950 1.811 1.406 -0.439 H42 C9T 19 C9T H52 H10 H 0 1 N N N 15.132 3.507 11.645 0.651 -0.607 -1.306 H52 C9T 20 C9T H51 H11 H 0 1 N N N 14.705 5.216 11.292 0.638 -1.304 0.331 H51 C9T 21 C9T H61 H12 H 0 1 N N N 17.189 3.701 10.493 -0.699 0.621 1.141 H61 C9T 22 C9T H62 H13 H 0 1 N N N 16.745 5.316 9.846 -0.685 1.318 -0.497 H62 C9T 23 C9T H7 H14 H 0 1 N N N 16.629 6.108 12.264 -1.799 -0.769 -1.342 H7 C9T 24 C9T HB2 H15 H 0 1 N N N 17.981 4.895 13.914 -2.782 -2.318 0.326 HB2 C9T 25 C9T HB1 H16 H 0 1 N N N 16.549 3.940 13.400 -1.007 -2.287 0.451 HB1 C9T 26 C9T HB3 H17 H 0 1 N N N 18.177 3.535 12.757 -1.997 -1.404 1.637 HB3 C9T 27 C9T O1 O2 O 0 1 N Y N 18.568 7.105 10.820 -4.333 -0.215 -0.370 O1 C9T 28 C9T H1 H18 H 0 1 N N N 19.447 7.357 10.563 -5.113 0.338 -0.228 H1 C9T 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 C9T C2 C1 SING N N 1 C9T C2 C3 SING N N 2 C9T C6 C5 SING N N 3 C9T C6 C7 SING N N 4 C9T C O DOUB N N 5 C9T C C7 SING N N 6 C9T C7 C7B SING N N 7 C9T C5 C4 SING N N 8 C9T C4 C3 SING N N 9 C9T C1 H11 SING N N 10 C9T C1 H13 SING N N 11 C9T C1 H12 SING N N 12 C9T C2 H21 SING N N 13 C9T C2 H22 SING N N 14 C9T C3 H32 SING N N 15 C9T C3 H31 SING N N 16 C9T C4 H41 SING N N 17 C9T C4 H42 SING N N 18 C9T C5 H52 SING N N 19 C9T C5 H51 SING N N 20 C9T C6 H61 SING N N 21 C9T C6 H62 SING N N 22 C9T C7 H7 SING N N 23 C9T C7B HB2 SING N N 24 C9T C7B HB1 SING N N 25 C9T C7B HB3 SING N N 26 C9T C O1 SING N N 27 C9T O1 H1 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 C9T InChI InChI 1.03 "InChI=1S/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1" C9T InChIKey InChI 1.03 YSEQNZOXHCKLOG-MRVPVSSYSA-N C9T SMILES_CANONICAL CACTVS 3.385 "CCCCCC[C@@H](C)C(O)=O" C9T SMILES CACTVS 3.385 "CCCCCC[CH](C)C(O)=O" C9T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCC[C@@H](C)C(=O)O" C9T SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCC(C)C(=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 C9T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-methyloctanoic 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 C9T "Create component" 2017-11-23 EBI C9T "Initial release" 2018-07-18 RCSB #