data_MHE # _chem_comp.id MHE _chem_comp.name "5,5-dimethyl-2-oxohexanoic acid" _chem_comp.type "L-peptide NH3 amino terminus" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H14 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-02 _chem_comp.pdbx_modified_date 2023-11-03 _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 158.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MHE _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 2RPL _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 MHE C C1 C 0 1 N N N Y N Y 17.535 3.320 4.824 -2.627 -0.307 0.002 C1 MHE 1 MHE O O1 O 0 1 N N N Y N Y 17.023 2.590 5.672 -2.619 -1.520 0.001 O1 MHE 2 MHE CA C2 C 0 1 N N N N N N 17.713 4.723 4.995 -1.341 0.446 0.001 C2 MHE 3 MHE O2 O2 O 0 1 N N N N N N 18.829 5.241 5.153 -1.348 1.654 0.002 O2 MHE 4 MHE C3 C3 C 0 1 N N N N N N 16.392 5.476 5.194 -0.031 -0.299 0.001 C3 MHE 5 MHE C4 C4 C 0 1 N N N N N N 16.529 7.002 5.363 1.126 0.702 0.000 C4 MHE 6 MHE C5 C5 C 0 1 N N N N N N 16.609 7.838 4.064 2.455 -0.054 -0.000 C5 MHE 7 MHE C6 C6 C 0 1 N N N N N N 16.851 9.302 4.465 2.542 -0.933 -1.250 C6 MHE 8 MHE C7 C7 C 0 1 N N N N N N 15.294 7.755 3.273 3.612 0.947 -0.001 C7 MHE 9 MHE C8 C8 C 0 1 N N N N N N 17.764 7.419 3.146 2.543 -0.934 1.248 C8 MHE 10 MHE OXT O12 O 0 1 N Y N Y N Y 18.015 2.864 3.657 -3.797 0.358 -0.003 O12 MHE 11 MHE H3 H3 H 0 1 N N N N N N 15.767 5.293 4.307 0.031 -0.926 0.890 H3 MHE 12 MHE H3A H3A H 0 1 N N N N N N 15.917 5.081 6.104 0.030 -0.925 -0.890 H3A MHE 13 MHE H4 H4 H 0 1 N N N N N N 15.644 7.348 5.918 1.064 1.329 -0.889 H4 MHE 14 MHE H4A H4A H 0 1 N N N N N N 17.457 7.184 5.924 1.064 1.328 0.891 H4A MHE 15 MHE H6 H6 H 0 1 N N N N N N 16.913 9.925 3.561 2.479 -0.306 -2.140 H6 MHE 16 MHE H6A H6A H 0 1 N N N N N N 16.020 9.652 5.095 3.489 -1.472 -1.251 H6A MHE 17 MHE H6B H6B H 0 1 N N N N N N 17.794 9.377 5.027 1.717 -1.646 -1.250 H6B MHE 18 MHE H7 H7 H 0 1 N N N N N N 15.378 8.357 2.356 3.551 1.573 0.890 H7 MHE 19 MHE H7A H7A H 0 1 N N N N N N 15.092 6.707 3.006 4.559 0.408 -0.001 H7A MHE 20 MHE H7B H7B H 0 1 N N N N N N 14.470 8.141 3.891 3.550 1.574 -0.890 H7B MHE 21 MHE H8 H8 H 0 1 N N N N N N 17.764 8.050 2.245 1.719 -1.647 1.249 H8 MHE 22 MHE H8A H8A H 0 1 N N N N N N 18.719 7.541 3.679 3.490 -1.473 1.248 H8A MHE 23 MHE H8B H8B H 0 1 N N N N N N 17.638 6.365 2.856 2.481 -0.308 2.139 H8B MHE 24 MHE HXT HO12 H 0 0 N Y N Y N Y 17.893 1.923 3.610 -4.604 -0.173 -0.007 HO12 MHE 25 # 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 MHE C O DOUB N N 1 MHE C CA SING N N 2 MHE C OXT SING N N 3 MHE CA O2 DOUB N N 4 MHE CA C3 SING N N 5 MHE C3 C4 SING N N 6 MHE C4 C5 SING N N 7 MHE C5 C6 SING N N 8 MHE C5 C7 SING N N 9 MHE C5 C8 SING N N 10 MHE C3 H3 SING N N 11 MHE C3 H3A SING N N 12 MHE C4 H4 SING N N 13 MHE C4 H4A SING N N 14 MHE C6 H6 SING N N 15 MHE C6 H6A SING N N 16 MHE C6 H6B SING N N 17 MHE C7 H7 SING N N 18 MHE C7 H7A SING N N 19 MHE C7 H7B SING N N 20 MHE C8 H8 SING N N 21 MHE C8 H8A SING N N 22 MHE C8 H8B SING N N 23 MHE OXT HXT SING N N 24 # 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 MHE SMILES ACDLabs 11.02 "O=C(C(=O)O)CCC(C)(C)C" MHE SMILES_CANONICAL CACTVS 3.352 "CC(C)(C)CCC(=O)C(O)=O" MHE SMILES CACTVS 3.352 "CC(C)(C)CCC(=O)C(O)=O" MHE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)CCC(=O)C(=O)O" MHE SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)CCC(=O)C(=O)O" MHE InChI InChI 1.03 "InChI=1S/C8H14O3/c1-8(2,3)5-4-6(9)7(10)11/h4-5H2,1-3H3,(H,10,11)" MHE InChIKey InChI 1.03 XOBCNMHHIDUDSZ-UHFFFAOYSA-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 MHE "SYSTEMATIC NAME" ACDLabs 11.02 "5,5-dimethyl-2-oxohexanoic acid" MHE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5,5-dimethyl-2-oxo-hexanoic 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 MHE "Create component" 2008-06-02 PDBJ MHE "Modify descriptor" 2011-06-04 RCSB MHE "Modify backbone" 2023-11-03 PDBE #