data_BTM # _chem_comp.id BTM _chem_comp.name N-benzyl-N,N-diethylethanaminium _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H22 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2008-03-06 _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 192.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BTM _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 2Q9Y _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 BTM N N N 1 1 N N N -39.683 -3.068 15.893 1.284 -0.000 -0.042 N BTM 1 BTM C1 C1 C 0 1 N N N -40.533 -2.450 14.720 0.306 -0.001 -1.138 C1 BTM 2 BTM C2 C2 C 0 1 N N N -40.587 -3.521 17.096 1.093 1.200 0.784 C2 BTM 3 BTM C3 C3 C 0 1 N N N -41.209 -4.948 17.092 1.292 2.448 -0.078 C3 BTM 4 BTM C4 C4 C 0 1 N N N -38.737 -1.968 16.441 1.093 -1.199 0.785 C4 BTM 5 BTM C5 C5 C 0 1 N N N -39.356 -0.667 17.010 1.291 -2.449 -0.075 C5 BTM 6 BTM C6 C6 C 0 1 N N N -38.797 -4.271 15.480 2.643 -0.001 -0.599 C6 BTM 7 BTM C7 C7 C 0 1 N N N -37.815 -4.070 14.313 3.662 -0.000 0.542 C7 BTM 8 BTM C8 C8 C 0 1 Y N N -41.612 -3.260 13.991 -1.089 -0.000 -0.567 C8 BTM 9 BTM C9 C9 C 0 1 Y N N -42.929 -2.712 13.881 -1.728 1.197 -0.306 C9 BTM 10 BTM C10 C10 C 0 1 Y N N -43.971 -3.416 13.228 -3.008 1.197 0.219 C10 BTM 11 BTM C11 C11 C 0 1 Y N N -43.715 -4.690 12.670 -3.647 0.001 0.481 C11 BTM 12 BTM C12 C12 C 0 1 Y N N -42.415 -5.259 12.762 -3.008 -1.197 0.219 C12 BTM 13 BTM C13 C13 C 0 1 Y N N -41.379 -4.551 13.414 -1.731 -1.197 -0.310 C13 BTM 14 BTM H1 H1 H 0 1 N N N -41.057 -1.588 15.158 0.447 0.889 -1.752 H1 BTM 15 BTM H1A H1A H 0 1 N N N -39.780 -2.289 13.935 0.447 -0.891 -1.751 H1A BTM 16 BTM H2 H2 H 0 1 N N N -39.956 -3.463 17.995 0.085 1.200 1.197 H2 BTM 17 BTM H2A H2A H 0 1 N N N -41.458 -2.852 17.039 1.819 1.200 1.597 H2A BTM 18 BTM H3 H3 H 0 1 N N N -41.356 -5.282 16.054 0.566 2.448 -0.891 H3 BTM 19 BTM H3A H3A H 0 1 N N N -40.532 -5.644 17.609 1.151 3.339 0.535 H3A BTM 20 BTM H3B H3B H 0 1 N N N -42.179 -4.926 17.610 2.300 2.448 -0.491 H3B BTM 21 BTM H4 H4 H 0 1 N N N -38.167 -2.427 17.262 1.819 -1.199 1.598 H4 BTM 22 BTM H4A H4A H 0 1 N N N -38.168 -1.636 15.560 0.084 -1.199 1.198 H4A BTM 23 BTM H5 H5 H 0 1 N N N -39.503 -0.774 18.095 0.566 -2.449 -0.889 H5 BTM 24 BTM H5A H5A H 0 1 N N N -38.679 0.177 16.813 2.300 -2.449 -0.489 H5A BTM 25 BTM H5B H5B H 0 1 N N N -40.326 -0.480 16.526 1.150 -3.339 0.538 H5B BTM 26 BTM H6 H6 H 0 1 N N N -38.194 -4.539 16.360 2.784 -0.891 -1.212 H6 BTM 27 BTM H6A H6A H 0 1 N N N -39.505 -5.035 15.125 2.784 0.889 -1.213 H6A BTM 28 BTM H7 H7 H 0 1 N N N -38.374 -4.022 13.367 4.670 -0.000 0.129 H7 BTM 29 BTM H7A H7A H 0 1 N N N -37.260 -3.132 14.459 3.521 0.890 1.155 H7A BTM 30 BTM H7B H7B H 0 1 N N N -37.109 -4.913 14.279 3.520 -0.890 1.156 H7B BTM 31 BTM H9 H9 H 0 1 N N N -43.134 -1.740 14.305 -1.229 2.132 -0.510 H9 BTM 32 BTM H10 H10 H 0 1 N N N -44.957 -2.981 13.157 -3.507 2.133 0.424 H10 BTM 33 BTM H11 H11 H 0 1 N N N -44.507 -5.231 12.174 -4.647 0.001 0.891 H11 BTM 34 BTM H12 H12 H 0 1 N N N -42.219 -6.231 12.334 -3.508 -2.132 0.424 H12 BTM 35 BTM H13 H13 H 0 1 N N N -40.395 -4.991 13.478 -1.233 -2.133 -0.518 H13 BTM 36 # 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 BTM N C1 SING N N 1 BTM N C2 SING N N 2 BTM N C4 SING N N 3 BTM N C6 SING N N 4 BTM C1 C8 SING N N 5 BTM C2 C3 SING N N 6 BTM C4 C5 SING N N 7 BTM C6 C7 SING N N 8 BTM C8 C9 DOUB Y N 9 BTM C8 C13 SING Y N 10 BTM C9 C10 SING Y N 11 BTM C10 C11 DOUB Y N 12 BTM C11 C12 SING Y N 13 BTM C12 C13 DOUB Y N 14 BTM C1 H1 SING N N 15 BTM C1 H1A SING N N 16 BTM C2 H2 SING N N 17 BTM C2 H2A SING N N 18 BTM C3 H3 SING N N 19 BTM C3 H3A SING N N 20 BTM C3 H3B SING N N 21 BTM C4 H4 SING N N 22 BTM C4 H4A SING N N 23 BTM C5 H5 SING N N 24 BTM C5 H5A SING N N 25 BTM C5 H5B SING N N 26 BTM C6 H6 SING N N 27 BTM C6 H6A SING N N 28 BTM C7 H7 SING N N 29 BTM C7 H7A SING N N 30 BTM C7 H7B SING N N 31 BTM C9 H9 SING N N 32 BTM C10 H10 SING N N 33 BTM C11 H11 SING N N 34 BTM C12 H12 SING N N 35 BTM C13 H13 SING N N 36 # 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 BTM SMILES ACDLabs 10.04 "c1ccccc1C[N+](CC)(CC)CC" BTM SMILES_CANONICAL CACTVS 3.341 "CC[N+](CC)(CC)Cc1ccccc1" BTM SMILES CACTVS 3.341 "CC[N+](CC)(CC)Cc1ccccc1" BTM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[N+](CC)(CC)Cc1ccccc1" BTM SMILES "OpenEye OEToolkits" 1.5.0 "CC[N+](CC)(CC)Cc1ccccc1" BTM InChI InChI 1.03 "InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1" BTM InChIKey InChI 1.03 VBQDSLGFSUGBBE-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 BTM "SYSTEMATIC NAME" ACDLabs 10.04 N-benzyl-N,N-diethylethanaminium BTM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "triethyl-(phenylmethyl)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 BTM "Create component" 2008-03-06 RCSB BTM "Modify aromatic_flag" 2011-06-04 RCSB BTM "Modify descriptor" 2011-06-04 RCSB #