data_REE # _chem_comp.id REE _chem_comp.name "2-(2-carboxyethyl)-1,1,1-trimethyldiazanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H15 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2010-05-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 147.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code REE _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 3MS5 _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 REE C1 C1 C 0 1 N N N 21.478 27.290 88.070 -2.689 0.025 -0.004 C1 REE 1 REE N1 N1 N 0 1 N N N 21.849 30.556 87.977 0.990 -0.810 -0.028 N1 REE 2 REE O1 O1 O 0 1 N N N 22.725 27.292 88.006 -2.578 1.227 0.033 O1 REE 3 REE C2 C2 C 0 1 N N N 20.703 28.442 87.442 -1.458 -0.845 -0.027 C2 REE 4 REE N2 N2 N 1 1 N N N 22.466 31.807 87.596 2.200 -0.002 -0.007 N2 REE 5 REE O2 O2 O 0 1 N N N 20.764 26.320 88.450 -3.908 -0.537 -0.018 O2 REE 6 REE C3 C3 C 0 1 N N N 21.461 29.658 86.908 -0.209 0.038 -0.005 C3 REE 7 REE C4 C4 C 0 1 N N N 22.640 32.573 88.855 2.223 0.814 1.214 C4 REE 8 REE C5 C5 C 0 1 N N N 23.832 31.559 87.047 3.376 -0.882 -0.031 C5 REE 9 REE C6 C6 C 0 1 N N N 21.688 32.562 86.608 2.221 0.877 -1.184 C6 REE 10 REE HN1 HN1 H 0 1 N N N 21.018 30.783 88.484 0.982 -1.468 0.736 HN1 REE 11 REE H2 H2 H 0 1 N N N 20.160 28.017 86.585 -1.458 -1.498 0.846 H2 REE 12 REE H2A H2A H 0 1 N N N 20.027 28.820 88.223 -1.459 -1.451 -0.933 H2A REE 13 REE HO2 HO2 H 0 1 N N N 21.322 25.587 88.681 -4.667 0.062 0.003 HO2 REE 14 REE H3 H3 H 0 1 N N N 20.810 30.202 86.208 -0.209 0.644 0.901 H3 REE 15 REE H3A H3A H 0 1 N N N 22.368 29.311 86.391 -0.210 0.691 -0.878 H3A REE 16 REE H4 H4 H 0 1 N N N 23.108 33.543 88.633 2.207 0.161 2.087 H4 REE 17 REE H4A H4A H 0 1 N N N 21.658 32.739 89.322 3.129 1.419 1.229 H4A REE 18 REE H4B H4B H 0 1 N N N 23.283 32.005 89.544 1.350 1.466 1.232 H4B REE 19 REE H5 H5 H 0 1 N N N 24.292 32.516 86.761 3.359 -1.487 -0.938 H5 REE 20 REE H5A H5A H 0 1 N N N 24.451 31.069 87.813 4.282 -0.276 -0.016 H5A REE 21 REE H5B H5B H 0 1 N N N 23.759 30.908 86.163 3.360 -1.534 0.842 H5B REE 22 REE H6 H6 H 0 1 N N N 22.213 33.498 86.365 1.348 1.529 -1.166 H6 REE 23 REE H6A H6A H 0 1 N N N 21.571 31.959 85.695 3.128 1.482 -1.169 H6A REE 24 REE H6B H6B H 0 1 N N N 20.696 32.795 87.023 2.204 0.271 -2.090 H6B REE 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 REE C2 C1 SING N N 1 REE O1 C1 DOUB N N 2 REE C1 O2 SING N N 3 REE C3 N1 SING N N 4 REE N2 N1 SING N N 5 REE N1 HN1 SING N N 6 REE C3 C2 SING N N 7 REE C2 H2 SING N N 8 REE C2 H2A SING N N 9 REE C6 N2 SING N N 10 REE C5 N2 SING N N 11 REE N2 C4 SING N N 12 REE O2 HO2 SING N N 13 REE C3 H3 SING N N 14 REE C3 H3A SING N N 15 REE C4 H4 SING N N 16 REE C4 H4A SING N N 17 REE C4 H4B SING N N 18 REE C5 H5 SING N N 19 REE C5 H5A SING N N 20 REE C5 H5B SING N N 21 REE C6 H6 SING N N 22 REE C6 H6A SING N N 23 REE C6 H6B 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 REE SMILES ACDLabs 12.01 "O=C(O)CCN[N+](C)(C)C" REE SMILES_CANONICAL CACTVS 3.370 "C[N+](C)(C)NCCC(O)=O" REE SMILES CACTVS 3.370 "C[N+](C)(C)NCCC(O)=O" REE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[N+](C)(C)NCCC(=O)O" REE SMILES "OpenEye OEToolkits" 1.7.0 "C[N+](C)(C)NCCC(=O)O" REE InChI InChI 1.03 "InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3/p+1" REE InChIKey InChI 1.03 PVBQYTCFVWZSJK-UHFFFAOYSA-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 REE "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-carboxyethyl)-1,1,1-trimethylhydrazinium" REE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2-carboxyethylamino)-trimethyl-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site REE "Create component" 2010-05-03 RCSB REE "Modify descriptor" 2011-06-04 RCSB #