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 
# 
