data_BJN # _chem_comp.id BJN _chem_comp.name 2-pyridin-3-ylethylazanium _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-10-06 _chem_comp.pdbx_modified_date 2018-02-23 _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 123.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJN _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 5N3B _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 BJN C1 C1 C 0 1 N N N -25.955 -0.237 6.956 1.375 0.008 0.714 C1 BJN 1 BJN C6 C2 C 0 1 Y N N -28.083 -1.478 6.364 -0.775 -1.171 0.184 C6 BJN 2 BJN C5 C3 C 0 1 Y N N -29.602 -2.175 7.921 -2.728 -0.050 -0.299 C5 BJN 3 BJN C4 C4 C 0 1 Y N N -28.862 -1.625 8.949 -2.108 1.176 -0.147 C4 BJN 4 BJN C3 C5 C 0 1 Y N N -27.676 -0.987 8.639 -0.763 1.216 0.185 C3 BJN 5 BJN C2 C6 C 0 1 Y N N -27.260 -0.903 7.319 -0.088 0.017 0.353 C2 BJN 6 BJN N N1 N 1 1 N N N -23.578 -0.592 6.347 3.642 -0.005 -0.211 N BJN 7 BJN C C7 C 0 1 N N N -24.827 -1.241 6.828 2.216 0.004 -0.564 C BJN 8 BJN N1 N2 N 0 1 Y N N -29.232 -2.108 6.637 -2.055 -1.171 -0.132 N1 BJN 9 BJN H2 H1 H 0 1 N N N -25.697 0.491 7.739 1.609 0.896 1.301 H2 BJN 10 BJN H1 H2 H 0 1 N N N -26.077 0.286 5.996 1.599 -0.884 1.300 H1 BJN 11 BJN H3 H3 H 0 1 N N N -27.777 -1.414 5.330 -0.255 -2.110 0.308 H3 BJN 12 BJN H4 H4 H 0 1 N N N -30.523 -2.683 8.165 -3.776 -0.090 -0.558 H4 BJN 13 BJN H5 H5 H 0 1 N N N -29.202 -1.692 9.972 -2.665 2.091 -0.285 H5 BJN 14 BJN H6 H6 H 0 1 N N N -27.074 -0.554 9.424 -0.252 2.160 0.310 H6 BJN 15 BJN H9 H7 H 0 1 N N N -22.853 -1.277 6.272 3.850 -0.830 0.331 H9 BJN 16 BJN H8 H8 H 0 1 N N N -23.741 -0.180 5.450 4.197 -0.007 -1.054 H8 BJN 17 BJN H7 H9 H 0 1 N N N -23.300 0.118 6.995 3.859 0.817 0.332 H7 BJN 18 BJN H11 H10 H 0 1 N N N -25.123 -2.023 6.113 1.982 -0.885 -1.150 H11 BJN 19 BJN H10 H11 H 0 1 N N N -24.639 -1.696 7.812 1.992 0.895 -1.149 H10 BJN 20 # 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 BJN N C SING N N 1 BJN C6 N1 DOUB Y N 2 BJN C6 C2 SING Y N 3 BJN N1 C5 SING Y N 4 BJN C C1 SING N N 5 BJN C1 C2 SING N N 6 BJN C2 C3 DOUB Y N 7 BJN C5 C4 DOUB Y N 8 BJN C3 C4 SING Y N 9 BJN C1 H2 SING N N 10 BJN C1 H1 SING N N 11 BJN C6 H3 SING N N 12 BJN C5 H4 SING N N 13 BJN C4 H5 SING N N 14 BJN C3 H6 SING N N 15 BJN N H9 SING N N 16 BJN N H8 SING N N 17 BJN N H7 SING N N 18 BJN C H11 SING N N 19 BJN C H10 SING N N 20 # 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 BJN InChI InChI 1.03 InChI=1S/C7H10N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4,8H2/p+1 BJN InChIKey InChI 1.03 NAHHNSMHYCLMON-UHFFFAOYSA-O BJN SMILES_CANONICAL CACTVS 3.385 "[NH3+]CCc1cccnc1" BJN SMILES CACTVS 3.385 "[NH3+]CCc1cccnc1" BJN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)CC[NH3+]" BJN SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)CC[NH3+]" # 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 BJN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2-pyridin-3-ylethylazanium # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BJN "Create component" 2017-10-06 EBI BJN "Initial release" 2018-02-28 RCSB #