data_D9G
# 
_chem_comp.id                                    D9G 
_chem_comp.name                                  N-DODECYL-N,N-DIMETHYLGLYCINATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H33 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-15 
_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                        271.439 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D9G 
_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        1YRX 
_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 
D9G CAC  CAC  C 0  1 N N N 6.648  5.769  -20.192 10.380 -0.554 0.039  CAC  D9G 1  
D9G CAD  CAD  C 0  1 N N N 5.244  5.327  -20.619 9.162  0.371  0.001  CAD  D9G 2  
D9G CAE  CAE  C 0  1 N N N 5.043  5.469  -22.137 7.883  -0.468 0.029  CAE  D9G 3  
D9G CAF  CAF  C 0  1 N N N 3.550  5.373  -22.498 6.665  0.458  -0.010 CAF  D9G 4  
D9G CAG  CAG  C 0  1 N N N 3.291  5.831  -23.940 5.386  -0.381 0.018  CAG  D9G 5  
D9G CAH  CAH  C 0  1 N N N 1.942  6.531  -24.060 4.168  0.544  -0.021 CAH  D9G 6  
D9G CAI  CAI  C 0  1 N N N 2.032  7.744  -24.992 2.889  -0.295 0.007  CAI  D9G 7  
D9G CAJ  CAJ  C 0  1 N N N 1.255  7.500  -26.287 1.671  0.630  -0.031 CAJ  D9G 8  
D9G CAK  CAK  C 0  1 N N N 0.988  8.801  -27.052 0.392  -0.209 -0.004 CAK  D9G 9  
D9G CAL  CAL  C 0  1 N N N 0.410  8.476  -28.430 -0.826 0.717  -0.042 CAL  D9G 10 
D9G CAM  CAM  C 0  1 N N N -0.100 9.713  -29.174 -2.105 -0.122 -0.014 CAM  D9G 11 
D9G CAN  CAN  C 0  1 N N N -1.083 9.306  -30.304 -3.323 0.803  -0.053 CAN  D9G 12 
D9G NAO  NAO  N 1  1 N N N -2.236 10.143 -30.385 -4.551 -0.002 -0.026 NAO  D9G 13 
D9G CAS  CAS  C 0  1 N N N -2.359 11.006 -29.275 -4.577 -0.894 -1.193 CAS  D9G 14 
D9G CAA  CAA  C 0  1 N N N -2.323 10.843 -31.610 -4.584 -0.804 1.204  CAA  D9G 15 
D9G CAP  CAP  C 0  1 N N N -3.431 9.237  -30.329 -5.720 0.886  -0.063 CAP  D9G 16 
D9G CAQ  CAQ  C 0  1 N N N -3.520 8.009  -31.302 -6.980 0.063  0.025  CAQ  D9G 17 
D9G OAB  OAB  O -1 1 N N N -4.025 6.961  -30.830 -8.064 0.615  0.113  OAB  D9G 18 
D9G OAR  OAR  O 0  1 N N N -3.122 8.131  -32.488 -6.915 -1.154 0.009  OAR  D9G 19 
D9G HAC1 1HAC H 0  0 N N N 6.793  5.666  -19.091 10.355 -1.149 0.952  HAC1 D9G 20 
D9G HAC2 2HAC H 0  0 N N N 7.437  5.223  -20.760 10.360 -1.216 -0.826 HAC2 D9G 21 
D9G HAC3 3HAC H 0  0 N N N 6.871  6.805  -20.537 11.291 0.043  0.019  HAC3 D9G 22 
D9G HAD1 1HAD H 0  0 N N N 5.020  4.290  -20.273 9.181  1.033  0.866  HAD1 D9G 23 
D9G HAD2 2HAD H 0  0 N N N 4.454  5.872  -20.050 9.186  0.966  -0.912 HAD2 D9G 24 
D9G HAE1 1HAE H 0  0 N N N 5.504  6.405  -22.529 7.863  -1.130 -0.837 HAE1 D9G 25 
D9G HAE2 2HAE H 0  0 N N N 5.654  4.730  -22.706 7.858  -1.063 0.942  HAE2 D9G 26 
D9G HAF1 1HAF H 0  0 N N N 3.151  4.347  -22.317 6.684  1.120  0.856  HAF1 D9G 27 
D9G HAF2 2HAF H 0  0 N N N 2.917  5.934  -21.771 6.689  1.052  -0.923 HAF2 D9G 28 
D9G HAG1 1HAG H 0  0 N N N 4.120  6.470  -24.323 5.366  -1.043 -0.848 HAG1 D9G 29 
D9G HAG2 2HAG H 0  0 N N N 3.380  4.985  -24.661 5.361  -0.976 0.931  HAG2 D9G 30 
D9G HAH1 1HAH H 0  0 N N N 1.140  5.825  -24.380 4.187  1.206  0.845  HAH1 D9G 31 
D9G HAH2 2HAH H 0  0 N N N 1.533  6.810  -23.060 4.192  1.139  -0.934 HAH2 D9G 32 
D9G HAI1 1HAI H 0  0 N N N 1.699  8.678  -24.483 2.869  -0.957 -0.859 HAI1 D9G 33 
D9G HAI2 2HAI H 0  0 N N N 3.090  8.028  -25.195 2.864  -0.890 0.920  HAI2 D9G 34 
D9G HAJ1 1HAJ H 0  0 N N N 1.769  6.750  -26.932 1.690  1.293  0.834  HAJ1 D9G 35 
D9G HAJ2 2HAJ H 0  0 N N N 0.308  6.944  -26.091 1.695  1.225  -0.944 HAJ2 D9G 36 
D9G HAK1 1HAK H 0  0 N N N 0.337  9.501  -26.477 0.372  -0.871 -0.869 HAK1 D9G 37 
D9G HAK2 2HAK H 0  0 N N N 1.896  9.444  -27.117 0.367  -0.803 0.909  HAK2 D9G 38 
D9G HAL1 1HAL H 0  0 N N N 1.149  7.916  -29.049 -0.807 1.379  0.823  HAL1 D9G 39 
D9G HAL2 2HAL H 0  0 N N N -0.388 7.701  -28.353 -0.802 1.312  -0.955 HAL2 D9G 40 
D9G HAM1 1HAM H 0  0 N N N -0.554 10.455 -28.477 -2.125 -0.784 -0.880 HAM1 D9G 41 
D9G HAM2 2HAM H 0  0 N N N 0.738  10.337 -29.560 -2.130 -0.717 0.899  HAM2 D9G 42 
D9G HAN1 1HAN H 0  0 N N N -0.557 9.261  -31.286 -3.304 1.465  0.813  HAN1 D9G 43 
D9G HAN2 2HAN H 0  0 N N N -1.378 8.235  -30.203 -3.299 1.398  -0.966 HAN2 D9G 44 
D9G HAS1 1HAS H 0  0 N N N -3.259 11.660 -29.338 -3.662 -1.485 -1.219 HAS1 D9G 45 
D9G HAS2 2HAS H 0  0 N N N -2.346 10.432 -28.318 -5.437 -1.560 -1.122 HAS2 D9G 46 
D9G HAS3 3HAS H 0  0 N N N -1.433 11.611 -29.133 -4.652 -0.300 -2.103 HAS3 D9G 47 
D9G HAA1 1HAA H 0  0 N N N -3.223 11.497 -31.673 -4.675 -0.143 2.066  HAA1 D9G 48 
D9G HAA2 2HAA H 0  0 N N N -1.392 11.426 -31.802 -5.438 -1.481 1.174  HAA2 D9G 49 
D9G HAA3 3HAA H 0  0 N N N -2.279 10.140 -32.474 -3.664 -1.383 1.286  HAA3 D9G 50 
D9G HAP1 1HAP H 0  0 N N N -3.549 8.870  -29.282 -5.678 1.578  0.779  HAP1 D9G 51 
D9G HAP2 2HAP H 0  0 N N N -4.350 9.854  -30.452 -5.719 1.450  -0.996 HAP2 D9G 52 
# 
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 
D9G CAC CAD  SING N N 1  
D9G CAC HAC1 SING N N 2  
D9G CAC HAC2 SING N N 3  
D9G CAC HAC3 SING N N 4  
D9G CAD CAE  SING N N 5  
D9G CAD HAD1 SING N N 6  
D9G CAD HAD2 SING N N 7  
D9G CAE CAF  SING N N 8  
D9G CAE HAE1 SING N N 9  
D9G CAE HAE2 SING N N 10 
D9G CAF CAG  SING N N 11 
D9G CAF HAF1 SING N N 12 
D9G CAF HAF2 SING N N 13 
D9G CAG CAH  SING N N 14 
D9G CAG HAG1 SING N N 15 
D9G CAG HAG2 SING N N 16 
D9G CAH CAI  SING N N 17 
D9G CAH HAH1 SING N N 18 
D9G CAH HAH2 SING N N 19 
D9G CAI CAJ  SING N N 20 
D9G CAI HAI1 SING N N 21 
D9G CAI HAI2 SING N N 22 
D9G CAJ CAK  SING N N 23 
D9G CAJ HAJ1 SING N N 24 
D9G CAJ HAJ2 SING N N 25 
D9G CAK CAL  SING N N 26 
D9G CAK HAK1 SING N N 27 
D9G CAK HAK2 SING N N 28 
D9G CAL CAM  SING N N 29 
D9G CAL HAL1 SING N N 30 
D9G CAL HAL2 SING N N 31 
D9G CAM CAN  SING N N 32 
D9G CAM HAM1 SING N N 33 
D9G CAM HAM2 SING N N 34 
D9G CAN NAO  SING N N 35 
D9G CAN HAN1 SING N N 36 
D9G CAN HAN2 SING N N 37 
D9G NAO CAS  SING N N 38 
D9G NAO CAA  SING N N 39 
D9G NAO CAP  SING N N 40 
D9G CAS HAS1 SING N N 41 
D9G CAS HAS2 SING N N 42 
D9G CAS HAS3 SING N N 43 
D9G CAA HAA1 SING N N 44 
D9G CAA HAA2 SING N N 45 
D9G CAA HAA3 SING N N 46 
D9G CAP CAQ  SING N N 47 
D9G CAP HAP1 SING N N 48 
D9G CAP HAP2 SING N N 49 
D9G CAQ OAB  SING N N 50 
D9G CAQ OAR  DOUB N N 51 
# 
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 
D9G SMILES           ACDLabs              10.04 "[O-]C(=O)C[N+](CCCCCCCCCCCC)(C)C"                                                  
D9G SMILES_CANONICAL CACTVS               3.341 "CCCCCCCCCCCC[N+](C)(C)CC([O-])=O"                                                  
D9G SMILES           CACTVS               3.341 "CCCCCCCCCCCC[N+](C)(C)CC([O-])=O"                                                  
D9G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]"                                                  
D9G SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]"                                                  
D9G InChI            InChI                1.03  "InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3" 
D9G InChIKey         InChI                1.03  DVEKCXOJTLDBFE-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 
D9G "SYSTEMATIC NAME" ACDLabs              10.04 "[dodecyl(dimethyl)ammonio]acetate"       
D9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(dodecyl-dimethyl-azaniumyl)ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
D9G "Create component"  2005-03-15 RCSB 
D9G "Modify descriptor" 2011-06-04 RCSB 
# 
