data_PIV # _chem_comp.id PIV _chem_comp.name "PIVALIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 102.132 _chem_comp.one_letter_code X _chem_comp.three_letter_code PIV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1SMR _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.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 PIV CT CT C 0 1 N N N N N N 31.862 84.296 -3.110 -0.038 0.000 0.643 CT PIV 1 PIV C1 C1 C 0 1 N N N N N N 32.858 84.879 -2.058 1.342 0.000 1.303 C1 PIV 2 PIV C2 C2 C 0 1 N N N N N N 31.291 82.970 -2.607 -0.809 -1.249 1.074 C2 PIV 3 PIV C3 C3 C 0 1 N N N N N N 30.785 85.306 -3.391 -0.809 1.249 1.074 C3 PIV 4 PIV C C C 0 1 N N N Y N Y 32.686 83.941 -4.375 0.120 0.000 -0.854 C PIV 5 PIV O1 O1 O 0 1 N N N Y N Y 33.365 82.909 -4.229 1.224 0.000 -1.345 O1 PIV 6 PIV O2 O2 O 0 1 N Y N Y N Y 32.964 84.823 -5.265 -0.964 0.000 -1.644 O2 PIV 7 PIV H11 1H1 H 0 1 N N N N N N 33.274 85.846 -2.424 1.227 0.000 2.387 H11 PIV 8 PIV H12 2H1 H 0 1 N N N N N N 32.391 84.979 -1.050 1.891 -0.890 0.996 H12 PIV 9 PIV H13 3H1 H 0 1 N N N N N N 33.660 84.151 -1.793 1.891 0.890 0.996 H13 PIV 10 PIV H21 1H2 H 0 1 N N N N N N 30.579 82.553 -3.358 -0.260 -2.139 0.767 H21 PIV 11 PIV H22 2H2 H 0 1 N N N N N N 32.093 82.242 -2.342 -0.924 -1.249 2.158 H22 PIV 12 PIV H23 3H2 H 0 1 N N N N N N 30.824 83.070 -1.599 -1.793 -1.249 0.605 H23 PIV 13 PIV H31 1H3 H 0 1 N N N N N N 30.073 84.889 -4.142 -0.260 2.139 0.767 H31 PIV 14 PIV H32 2H3 H 0 1 N N N N N N 30.268 85.641 -2.461 -1.793 1.249 0.605 H32 PIV 15 PIV H33 3H3 H 0 1 N N N N N N 31.202 86.291 -3.705 -0.924 1.249 2.158 H33 PIV 16 PIV HO2 HO2 H 0 1 N Y N Y N Y 33.468 84.605 -6.039 -0.862 0.000 -2.606 HO2 PIV 17 # 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 PIV CT C1 SING N N 1 PIV CT C2 SING N N 2 PIV CT C3 SING N N 3 PIV CT C SING N N 4 PIV C1 H11 SING N N 5 PIV C1 H12 SING N N 6 PIV C1 H13 SING N N 7 PIV C2 H21 SING N N 8 PIV C2 H22 SING N N 9 PIV C2 H23 SING N N 10 PIV C3 H31 SING N N 11 PIV C3 H32 SING N N 12 PIV C3 H33 SING N N 13 PIV C O1 DOUB N N 14 PIV C O2 SING N N 15 PIV O2 HO2 SING N N 16 # 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 PIV SMILES ACDLabs 10.04 "O=C(O)C(C)(C)C" PIV SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)C(O)=O" PIV SMILES CACTVS 3.341 "CC(C)(C)C(O)=O" PIV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)C(=O)O" PIV SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)C(=O)O" PIV InChI InChI 1.03 "InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)" PIV InChIKey InChI 1.03 IUGYQRQAERSCNH-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 PIV "SYSTEMATIC NAME" ACDLabs 10.04 "2,2-dimethylpropanoic acid" PIV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,2-dimethylpropanoic 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 PIV "Create component" 1999-07-08 RCSB PIV "Modify descriptor" 2011-06-04 RCSB PIV "Modify backbone" 2023-11-03 PDBE #