data_NDS
# 
_chem_comp.id                                    NDS 
_chem_comp.name                                  "ETHYL DIMETHYL AMMONIO PROPANE SULFONATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H17 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        195.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NDS 
_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        1TCV 
_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 
NDS O3  O3  O -1 1 N N N 5.878 31.562 53.091 -2.734 -0.843 -1.198 O3  NDS 1  
NDS S1  S1  S 0  1 N N N 5.154 31.944 54.323 -2.713 -0.018 0.000  S1  NDS 2  
NDS O1  O1  O 0  1 N N N 5.911 32.878 55.189 -2.734 -0.869 1.180  O1  NDS 3  
NDS O2  O2  O 0  1 N N N 3.894 32.613 53.949 -3.872 0.860  0.009  O2  NDS 4  
NDS C4  C4  C 0  1 N N N 4.884 30.566 55.208 -1.201 0.984  0.011  C4  NDS 5  
NDS C3  C3  C 0  1 N N N 4.500 29.399 54.298 0.021  0.064  0.001  C3  NDS 6  
NDS C2  C2  C 0  1 N N N 4.649 28.022 54.960 1.297  0.909  0.010  C2  NDS 7  
NDS N1  N1  N 1  1 N N N 6.025 27.481 55.155 2.470  0.026  0.000  N1  NDS 8  
NDS C1  C1  C 0  1 N N N 5.948 26.009 55.230 2.445  -0.835 1.190  C1  NDS 9  
NDS C7  C7  C 0  1 N N N 6.892 27.839 54.010 2.445  -0.809 -1.208 C7  NDS 10 
NDS C5  C5  C 0  1 N N N 6.578 27.953 56.446 3.694  0.837  0.009  C5  NDS 11 
NDS C6  C6  C 0  1 N N N 7.917 27.350 56.814 4.917  -0.083 -0.001 C6  NDS 12 
NDS H41 1H4 H 0  1 N N N 5.802 30.306 55.755 -1.182 1.604  0.907  H41 NDS 13 
NDS H42 2H4 H 0  1 N N N 4.056 30.754 55.908 -1.182 1.623  -0.872 H42 NDS 14 
NDS H31 1H3 H 0  1 N N N 3.447 29.525 54.008 0.003  -0.555 -0.896 H31 NDS 15 
NDS H32 2H3 H 0  1 N N N 5.187 29.420 53.439 0.003  -0.575 0.884  H32 NDS 16 
NDS H21 1H2 H 0  1 N N N 4.196 28.101 55.959 1.315  1.529  0.907  H21 NDS 17 
NDS H22 2H2 H 0  1 N N N 4.171 27.322 54.258 1.315  1.548  -0.873 H22 NDS 18 
NDS H11 1H1 H 0  1 N N N 6.964 25.589 55.249 2.464  -0.216 2.087  H11 NDS 19 
NDS H12 2H1 H 0  1 N N N 5.413 25.716 56.146 1.536  -1.437 1.184  H12 NDS 20 
NDS H13 3H1 H 0  1 N N N 5.409 25.625 54.351 3.315  -1.491 1.183  H13 NDS 21 
NDS H71 1H7 H 0  1 N N N 6.280 27.928 53.100 3.315  -1.465 -1.215 H71 NDS 22 
NDS H72 2H7 H 0  1 N N N 7.389 28.799 54.213 1.536  -1.411 -1.215 H72 NDS 23 
NDS H73 3H7 H 0  1 N N N 7.651 27.056 53.866 2.464  -0.170 -2.091 H73 NDS 24 
NDS H51 1H5 H 0  1 N N N 6.707 29.043 56.379 3.713  1.457  0.906  H51 NDS 25 
NDS H52 2H5 H 0  1 N N N 5.867 27.643 57.226 3.713  1.476  -0.874 H52 NDS 26 
NDS H61 1H6 H 0  1 N N N 8.668 28.149 56.903 5.825  0.519  0.006  H61 NDS 27 
NDS H62 2H6 H 0  1 N N N 7.829 26.821 57.774 4.898  -0.722 0.882  H62 NDS 28 
NDS H63 3H6 H 0  1 N N N 8.227 26.642 56.032 4.898  -0.702 -0.898 H63 NDS 29 
# 
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 
NDS O3 S1  SING N N 1  
NDS S1 O1  DOUB N N 2  
NDS S1 O2  DOUB N N 3  
NDS S1 C4  SING N N 4  
NDS C4 C3  SING N N 5  
NDS C4 H41 SING N N 6  
NDS C4 H42 SING N N 7  
NDS C3 C2  SING N N 8  
NDS C3 H31 SING N N 9  
NDS C3 H32 SING N N 10 
NDS C2 N1  SING N N 11 
NDS C2 H21 SING N N 12 
NDS C2 H22 SING N N 13 
NDS N1 C1  SING N N 14 
NDS N1 C7  SING N N 15 
NDS N1 C5  SING N N 16 
NDS C1 H11 SING N N 17 
NDS C1 H12 SING N N 18 
NDS C1 H13 SING N N 19 
NDS C7 H71 SING N N 20 
NDS C7 H72 SING N N 21 
NDS C7 H73 SING N N 22 
NDS C5 C6  SING N N 23 
NDS C5 H51 SING N N 24 
NDS C5 H52 SING N N 25 
NDS C6 H61 SING N N 26 
NDS C6 H62 SING N N 27 
NDS C6 H63 SING N N 28 
# 
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 
NDS SMILES           ACDLabs              10.04 [O-]S(=O)(=O)CCC[N+](C)(CC)C                               
NDS InChI            InChI                1.02b InChI=1/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3 
NDS InChIKey         InChI                1.02b NNCRHRDBFDCWPA-UHFFFAOYAD                                  
NDS SMILES_CANONICAL CACTVS               3.341 CC[N+](C)(C)CCC[S]([O-])(=O)=O                             
NDS SMILES           CACTVS               3.341 CC[N+](C)(C)CCC[S]([O-])(=O)=O                             
NDS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[N+](C)(C)CCCS(=O)(=O)[O-]                               
NDS SMILES           "OpenEye OEToolkits" 1.5.0 CC[N+](C)(C)CCCS(=O)(=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 
NDS "SYSTEMATIC NAME" ACDLabs              10.04 3-[ethyl(dimethyl)ammonio]propane-1-sulfonate   
NDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(ethyl-dimethyl-azaniumyl)propane-1-sulfonate 
# 
