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 #