data_DR0 # _chem_comp.id DR0 _chem_comp.name "N-(HYDROXYMETHYL)-N,N-DIMETHYLHEXAN-1-AMINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C9 H22 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2005-10-07 _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 160.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DR0 _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 2ASC _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 DR0 CAJ CAJ C 0 1 N N N 13.665 57.841 6.287 5.472 -0.410 0.000 CAJ DR0 1 DR0 CAI CAI C 0 1 N N N 14.036 56.684 7.217 4.262 0.527 0.000 CAI DR0 2 DR0 CAH CAH C 0 1 N N N 14.524 57.204 8.582 2.976 -0.302 0.000 CAH DR0 3 DR0 CAG CAG C 0 1 N N N 14.956 56.064 9.500 1.766 0.634 0.000 CAG DR0 4 DR0 CAF CAF C 0 1 N N N 15.192 56.577 10.963 0.480 -0.195 0.000 CAF DR0 5 DR0 CAE CAE C 0 1 N N N 15.729 55.477 11.772 -0.731 0.742 0.000 CAE DR0 6 DR0 NAD NAD N 1 1 N N N 15.920 55.735 13.216 -1.965 -0.054 0.000 NAD DR0 7 DR0 CAC CAC C 0 1 N N N 14.689 56.095 13.924 -2.002 -0.901 -1.199 CAC DR0 8 DR0 CAK CAK C 0 1 N N N 16.948 56.836 13.356 -2.002 -0.901 1.199 CAK DR0 9 DR0 CAB CAB C 0 1 N N N 16.542 54.492 13.704 -3.127 0.845 0.000 CAB DR0 10 DR0 OAA OAA O 0 1 N N N 15.889 53.879 14.748 -4.328 0.071 0.000 OAA DR0 11 DR0 HAJ1 1HAJ H 0 0 N N N 12.705 57.623 5.797 6.388 0.181 0.000 HAJ1 DR0 12 DR0 HAJ2 2HAJ H 0 0 N N N 14.448 57.963 5.524 5.445 -1.038 0.890 HAJ2 DR0 13 DR0 HAJ3 3HAJ H 0 0 N N N 13.576 58.768 6.872 5.445 -1.038 -0.890 HAJ3 DR0 14 DR0 HAI1 1HAI H 0 0 N N N 14.849 56.107 6.751 4.289 1.155 0.890 HAI1 DR0 15 DR0 HAI2 2HAI H 0 0 N N N 13.149 56.052 7.372 4.289 1.155 -0.890 HAI2 DR0 16 DR0 HAH1 1HAH H 0 0 N N N 13.691 57.737 9.064 2.949 -0.931 -0.890 HAH1 DR0 17 DR0 HAH2 2HAH H 0 0 N N N 15.383 57.871 8.419 2.949 -0.931 0.890 HAH2 DR0 18 DR0 HAG1 1HAG H 0 0 N N N 15.899 55.645 9.119 1.793 1.263 0.890 HAG1 DR0 19 DR0 HAG2 2HAG H 0 0 N N N 14.167 55.298 9.513 1.793 1.263 -0.890 HAG2 DR0 20 DR0 HAF1 1HAF H 0 0 N N N 14.241 56.926 11.393 0.452 -0.823 -0.890 HAF1 DR0 21 DR0 HAF2 2HAF H 0 0 N N N 15.908 57.412 10.951 0.452 -0.823 0.890 HAF2 DR0 22 DR0 HAE1 1HAE H 0 0 N N N 16.738 55.291 11.375 -0.703 1.371 0.890 HAE1 DR0 23 DR0 HAE2 2HAE H 0 0 N N N 15.022 54.639 11.685 -0.703 1.371 -0.890 HAE2 DR0 24 DR0 HAC1 1HAC H 0 0 N N N 13.931 55.314 13.762 -1.140 -1.568 -1.199 HAC1 DR0 25 DR0 HAC2 2HAC H 0 0 N N N 14.314 57.056 13.542 -2.918 -1.492 -1.199 HAC2 DR0 26 DR0 HAC3 3HAC H 0 0 N N N 14.897 56.185 15.000 -1.975 -0.273 -2.089 HAC3 DR0 27 DR0 HAK1 1HAK H 0 0 N N N 16.538 57.774 12.953 -1.975 -0.272 2.089 HAK1 DR0 28 DR0 HAK2 2HAK H 0 0 N N N 17.856 56.563 12.798 -2.918 -1.492 1.199 HAK2 DR0 29 DR0 HAK3 3HAK H 0 0 N N N 17.198 56.972 14.419 -1.140 -1.568 1.199 HAK3 DR0 30 DR0 HAB1 1HAB H 0 0 N N N 17.535 54.774 14.085 -3.100 1.474 0.890 HAB1 DR0 31 DR0 HAB2 2HAB H 0 0 N N N 16.567 53.781 12.865 -3.100 1.474 -0.890 HAB2 DR0 32 DR0 HAA HAA H 0 1 N N N 16.498 53.738 15.464 -5.065 0.698 0.000 HAA DR0 33 # 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 DR0 CAJ CAI SING N N 1 DR0 CAJ HAJ1 SING N N 2 DR0 CAJ HAJ2 SING N N 3 DR0 CAJ HAJ3 SING N N 4 DR0 CAI CAH SING N N 5 DR0 CAI HAI1 SING N N 6 DR0 CAI HAI2 SING N N 7 DR0 CAH CAG SING N N 8 DR0 CAH HAH1 SING N N 9 DR0 CAH HAH2 SING N N 10 DR0 CAG CAF SING N N 11 DR0 CAG HAG1 SING N N 12 DR0 CAG HAG2 SING N N 13 DR0 CAF CAE SING N N 14 DR0 CAF HAF1 SING N N 15 DR0 CAF HAF2 SING N N 16 DR0 CAE NAD SING N N 17 DR0 CAE HAE1 SING N N 18 DR0 CAE HAE2 SING N N 19 DR0 NAD CAC SING N N 20 DR0 NAD CAK SING N N 21 DR0 NAD CAB SING N N 22 DR0 CAC HAC1 SING N N 23 DR0 CAC HAC2 SING N N 24 DR0 CAC HAC3 SING N N 25 DR0 CAK HAK1 SING N N 26 DR0 CAK HAK2 SING N N 27 DR0 CAK HAK3 SING N N 28 DR0 CAB OAA SING N N 29 DR0 CAB HAB1 SING N N 30 DR0 CAB HAB2 SING N N 31 DR0 OAA HAA SING N N 32 # 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 DR0 SMILES ACDLabs 10.04 "OC[N+](CCCCCC)(C)C" DR0 SMILES_CANONICAL CACTVS 3.341 "CCCCCC[N+](C)(C)CO" DR0 SMILES CACTVS 3.341 "CCCCCC[N+](C)(C)CO" DR0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC[N+](C)(C)CO" DR0 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC[N+](C)(C)CO" DR0 InChI InChI 1.03 "InChI=1S/C9H22NO/c1-4-5-6-7-8-10(2,3)9-11/h11H,4-9H2,1-3H3/q+1" DR0 InChIKey InChI 1.03 HSCKPPPLTPBXED-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 DR0 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(hydroxymethyl)-N,N-dimethylhexan-1-aminium" DR0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "hexyl-(hydroxymethyl)-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 DR0 "Create component" 2005-10-07 RCSB DR0 "Modify descriptor" 2011-06-04 RCSB #