data_C2T # _chem_comp.id C2T _chem_comp.name "3-(1-Ethyl-1,1-dimethylhydrazin-1-ium-2-yl)propanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H17 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-04-02 _chem_comp.pdbx_modified_date 2014-09-05 _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 161.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C2T _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 4BHG _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 C2T C1 C1 C 0 1 N N N 21.733 27.667 87.451 -3.101 -0.025 -0.004 C1 C2T 1 C2T N1 N1 N 0 1 N N N 21.870 30.917 86.932 0.577 0.813 -0.027 N1 C2T 2 C2T O1 O1 O 0 1 N N N 22.835 27.617 86.873 -4.321 0.536 -0.019 O1 C2T 3 C2T C2 C2 C 0 1 N N N 21.344 28.884 88.262 -1.871 0.846 -0.028 C2 C2T 4 C2T N2 N2 N 1 1 N N N 22.510 32.148 86.615 1.787 0.006 -0.006 N2 C2T 5 C2T O2 O2 O 0 1 N N N 20.936 26.718 87.449 -2.989 -1.227 0.033 O2 C2T 6 C2T C3 C3 C 0 1 N N N 22.245 30.106 88.093 -0.621 -0.036 -0.004 C3 C2T 7 C2T C4 C4 C 0 1 N N N 21.824 32.816 85.506 1.811 -0.809 1.216 C4 C2T 8 C2T C5 C5 C 0 1 N N N 23.923 31.954 86.208 1.810 -0.873 -1.182 C5 C2T 9 C2T C6 C6 C 0 1 N N N 22.294 33.158 87.659 2.963 0.887 -0.030 C6 C2T 10 C2T C10 C10 C 0 1 N N N 23.032 32.944 88.894 4.236 0.038 -0.007 C10 C2T 11 C2T H1 H1 H 0 1 N N N 22.938 26.768 86.459 -5.080 -0.064 -0.003 H1 C2T 12 C2T H21C H21C H 0 0 N N N 20.324 29.173 87.970 -1.872 1.451 -0.934 H21C C2T 13 C2T H22C H22C H 0 0 N N N 21.355 28.600 89.325 -1.872 1.499 0.845 H22C C2T 14 C2T HA HA H 0 1 N N N 20.900 31.131 87.045 0.568 1.472 0.737 HA C2T 15 C2T H31C H31C H 0 0 N N N 23.283 29.765 87.966 -0.621 -0.689 -0.877 H31C C2T 16 C2T H32C H32C H 0 0 N N N 22.171 30.728 88.997 -0.621 -0.641 0.902 H32C C2T 17 C2T H41C H41C H 0 0 N N N 22.333 33.764 85.277 0.938 -1.462 1.234 H41C C2T 18 C2T H42C H42C H 0 0 N N N 21.843 32.166 84.619 2.718 -1.413 1.232 H42C C2T 19 C2T H43C H43C H 0 0 N N N 20.781 33.020 85.790 1.793 -0.156 2.089 H43C C2T 20 C2T H51C H51C H 0 0 N N N 24.375 32.929 85.974 1.793 -0.269 -2.089 H51C C2T 21 C2T H52C H52C H 0 0 N N N 24.480 31.480 87.030 2.717 -1.478 -1.166 H52C C2T 22 C2T H53C H53C H 0 0 N N N 23.963 31.308 85.318 0.938 -1.527 -1.164 H53C C2T 23 C2T H61C H61C H 0 0 N N N 22.590 34.136 87.252 2.945 1.492 -0.936 H61C C2T 24 C2T H62C H62C H 0 0 N N N 21.221 33.171 87.902 2.946 1.540 0.843 H62C C2T 25 C2T H101 H101 H 0 0 N N N 22.801 33.751 89.605 5.108 0.692 -0.025 H101 C2T 26 C2T H102 H102 H 0 0 N N N 22.743 31.977 89.331 4.253 -0.567 0.899 H102 C2T 27 C2T H103 H103 H 0 0 N N N 24.111 32.942 88.680 4.253 -0.614 -0.880 H103 C2T 28 # 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 C2T C1 O1 SING N N 1 C2T C1 C2 SING N N 2 C2T C1 O2 DOUB N N 3 C2T N1 N2 SING N N 4 C2T N1 C3 SING N N 5 C2T C2 C3 SING N N 6 C2T N2 C4 SING N N 7 C2T N2 C5 SING N N 8 C2T N2 C6 SING N N 9 C2T C6 C10 SING N N 10 C2T O1 H1 SING N N 11 C2T C2 H21C SING N N 12 C2T C2 H22C SING N N 13 C2T N1 HA SING N N 14 C2T C3 H31C SING N N 15 C2T C3 H32C SING N N 16 C2T C4 H41C SING N N 17 C2T C4 H42C SING N N 18 C2T C4 H43C SING N N 19 C2T C5 H51C SING N N 20 C2T C5 H52C SING N N 21 C2T C5 H53C SING N N 22 C2T C6 H61C SING N N 23 C2T C6 H62C SING N N 24 C2T C10 H101 SING N N 25 C2T C10 H102 SING N N 26 C2T C10 H103 SING N N 27 # 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 C2T SMILES ACDLabs 12.01 "O=C(O)CCN[N+](C)(C)CC" C2T InChI InChI 1.03 "InChI=1S/C7H16N2O2/c1-4-9(2,3)8-6-5-7(10)11/h8H,4-6H2,1-3H3/p+1" C2T InChIKey InChI 1.03 VFMQJOHSAQMQEH-UHFFFAOYSA-O C2T SMILES_CANONICAL CACTVS 3.385 "CC[N+](C)(C)NCCC(O)=O" C2T SMILES CACTVS 3.385 "CC[N+](C)(C)NCCC(O)=O" C2T SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[N+](C)(C)NCCC(=O)O" C2T SMILES "OpenEye OEToolkits" 1.9.2 "CC[N+](C)(C)NCCC(=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 C2T "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-carboxyethyl)-1-ethyl-1,1-dimethylhydrazinium" C2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "ethyl-(3-hydroxy-3-oxopropylamino)-dimethyl-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 C2T "Create component" 2013-04-02 EBI C2T "Initial release" 2014-04-16 RCSB C2T "Modify descriptor" 2014-09-05 RCSB #