data_G8V # _chem_comp.id G8V _chem_comp.name "1-benzyl-4-(dimethylamino)pyridinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-11-22 _chem_comp.pdbx_modified_date 2014-01-10 _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 213.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G8V _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 4CG8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 G8V CAA CAA C 0 1 N N N 29.572 7.105 4.767 4.428 1.269 -0.859 CAA G8V 1 G8V CAB CAB C 0 1 N N N 29.815 6.660 2.247 4.429 -1.268 -0.860 CAB G8V 2 G8V CAG CAG C 0 1 Y N N 22.138 4.156 2.755 -3.812 -1.197 -0.933 CAG G8V 3 G8V CAH CAH C 0 1 Y N N 21.804 3.225 4.958 -3.812 1.197 -0.933 CAH G8V 4 G8V CAK CAK C 0 1 Y N N 23.434 3.624 2.729 -2.866 -1.197 0.075 CAK G8V 5 G8V CAL CAL C 0 1 Y N N 23.095 2.697 4.939 -2.867 1.197 0.076 CAL G8V 6 G8V CAQ CAQ C 0 1 Y N N 27.698 5.024 4.860 1.828 1.197 0.281 CAQ G8V 7 G8V CAR CAR C 0 1 Y N N 27.794 4.759 2.459 1.828 -1.197 0.281 CAR G8V 8 G8V CAU CAU C 0 1 Y N N 26.711 4.041 4.934 0.565 1.154 0.834 CAU G8V 9 G8V CAV CAV C 0 1 Y N N 26.813 3.771 2.514 0.565 -1.154 0.834 CAV G8V 10 G8V CBC CBC C 0 1 N N N 25.211 2.356 3.823 -1.363 -0.001 1.679 CBC G8V 11 G8V CBF CBF C 0 1 Y N N 21.316 3.953 3.869 -4.286 -0.000 -1.437 CBF G8V 12 G8V CBH CBH C 0 1 Y N N 23.919 2.894 3.825 -2.394 -0.000 0.580 CBH G8V 13 G8V CBJ CBJ C 0 1 Y N N 28.249 5.394 3.624 2.483 0.000 -0.006 CBJ G8V 14 G8V NBM NBM N 0 1 N N N 29.199 6.355 3.552 3.757 0.001 -0.565 NBM G8V 15 G8V NBO NBO N 1 1 Y N N 26.265 3.406 3.758 -0.022 -0.000 1.091 NBO G8V 16 G8V HAA HAA H 0 1 N N N 29.000 6.722 5.625 4.182 1.584 -1.873 HAA G8V 17 G8V HAAA HAAA H 0 0 N N N 30.648 6.980 4.959 4.095 2.029 -0.152 HAAA G8V 18 G8V HAAB HAAB H 0 0 N N N 29.346 8.172 4.623 5.507 1.139 -0.771 HAAB G8V 19 G8V HAB HAB H 0 1 N N N 29.400 5.990 1.480 5.008 -1.583 0.009 HAB G8V 20 G8V HABA HABA H 0 0 N N N 29.602 7.705 1.976 3.683 -2.028 -1.094 HABA G8V 21 G8V HABB HABB H 0 0 N N N 30.903 6.513 2.312 5.094 -1.138 -1.713 HABB G8V 22 G8V HAG HAG H 0 1 N N N 21.772 4.724 1.913 -4.178 -2.132 -1.331 HAG G8V 23 G8V HAH HAH H 0 1 N N N 21.175 3.070 5.822 -4.181 2.132 -1.327 HAH G8V 24 G8V HAK HAK H 0 1 N N N 24.061 3.776 1.863 -2.497 -2.133 0.468 HAK G8V 25 G8V HAL HAL H 0 1 N N N 23.460 2.135 5.786 -2.498 2.132 0.470 HAL G8V 26 G8V HAQ HAQ H 0 1 N N N 28.042 5.505 5.764 2.300 2.145 0.069 HAQ G8V 27 G8V HAR HAR H 0 1 N N N 28.211 5.041 1.503 2.302 -2.145 0.072 HAR G8V 28 G8V HAU HAU H 0 1 N N N 26.290 3.767 5.890 0.050 2.076 1.061 HAU G8V 29 G8V HAV HAV H 0 1 N N N 26.476 3.289 1.609 0.051 -2.076 1.059 HAV G8V 30 G8V HBC HBC H 0 1 N N N 25.351 1.772 4.744 -1.490 0.889 2.296 HBC G8V 31 G8V HBCA HBCA H 0 0 N N N 25.317 1.695 2.950 -1.490 -0.891 2.296 HBCA G8V 32 G8V HBF HBF H 0 1 N N N 20.314 4.355 3.887 -5.024 0.000 -2.224 HBF G8V 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 G8V CAA NBM SING N N 1 G8V CAB NBM SING N N 2 G8V CAG CAK DOUB Y N 3 G8V CAG CBF SING Y N 4 G8V CAH CAL SING Y N 5 G8V CAH CBF DOUB Y N 6 G8V CAK CBH SING Y N 7 G8V CAL CBH DOUB Y N 8 G8V CAQ CAU DOUB Y N 9 G8V CAQ CBJ SING Y N 10 G8V CAR CAV SING Y N 11 G8V CAR CBJ DOUB Y N 12 G8V CAU NBO SING Y N 13 G8V CAV NBO DOUB Y N 14 G8V CBC CBH SING N N 15 G8V CBC NBO SING N N 16 G8V CBJ NBM SING N N 17 G8V CAA HAA SING N N 18 G8V CAA HAAA SING N N 19 G8V CAA HAAB SING N N 20 G8V CAB HAB SING N N 21 G8V CAB HABA SING N N 22 G8V CAB HABB SING N N 23 G8V CAG HAG SING N N 24 G8V CAH HAH SING N N 25 G8V CAK HAK SING N N 26 G8V CAL HAL SING N N 27 G8V CAQ HAQ SING N N 28 G8V CAR HAR SING N N 29 G8V CAU HAU SING N N 30 G8V CAV HAV SING N N 31 G8V CBC HBC SING N N 32 G8V CBC HBCA SING N N 33 G8V CBF HBF SING N N 34 # 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 G8V SMILES ACDLabs 12.01 "N(c1cc[n+](cc1)Cc2ccccc2)(C)C" G8V InChI InChI 1.03 "InChI=1S/C14H17N2/c1-15(2)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/q+1" G8V InChIKey InChI 1.03 WFCLXYFMXYSPQT-UHFFFAOYSA-N G8V SMILES_CANONICAL CACTVS 3.385 "CN(C)c1cc[n+](Cc2ccccc2)cc1" G8V SMILES CACTVS 3.385 "CN(C)c1cc[n+](Cc2ccccc2)cc1" G8V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)c1cc[n+](cc1)Cc2ccccc2" G8V SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)c1cc[n+](cc1)Cc2ccccc2" # 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 G8V "SYSTEMATIC NAME" ACDLabs 12.01 "1-benzyl-4-(dimethylamino)pyridinium" G8V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N,N-dimethyl-1-(phenylmethyl)pyridin-1-ium-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G8V "Create component" 2013-11-22 EBI G8V "Initial release" 2014-01-15 RCSB #