data_4JN # _chem_comp.id 4JN _chem_comp.name 6-bromopyridin-3-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 Br N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-23 _chem_comp.pdbx_modified_date 2015-08-07 _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 173.011 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4JN _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 4YRN _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 4JN C2 C1 C 0 1 Y N N 13.718 -8.394 32.771 0.558 1.217 0.000 C2 4JN 1 4JN C3 C2 C 0 1 Y N N 12.466 -7.908 33.113 -0.114 0.007 -0.000 C3 4JN 2 4JN C4 C3 C 0 1 Y N N 12.868 -8.012 35.343 1.865 -1.175 0.000 C4 4JN 3 4JN N1 N1 N 0 1 Y N N 12.029 -7.698 34.347 0.547 -1.135 0.000 N1 4JN 4 4JN C1 C4 C 0 1 Y N N 14.571 -8.698 33.820 1.943 1.221 0.000 C1 4JN 5 4JN BR BR1 BR 0 0 N N N 11.211 -7.561 31.725 -2.004 -0.009 -0.000 BR 4JN 6 4JN C C5 C 0 1 Y N N 14.147 -8.518 35.143 2.609 -0.002 -0.000 C 4JN 7 4JN N N2 N 0 1 N N N 14.962 -8.816 36.196 4.006 -0.049 -0.000 N 4JN 8 4JN H1 H1 H 0 1 N N N 14.013 -8.529 31.741 0.009 2.147 -0.004 H1 4JN 9 4JN H2 H2 H 0 1 N N N 12.532 -7.864 36.359 2.370 -2.129 0.000 H2 4JN 10 4JN H3 H3 H 0 1 N N N 15.563 -9.074 33.617 2.494 2.151 0.000 H3 4JN 11 4JN H4 H4 H 0 1 N N N 14.485 -8.622 37.053 4.519 0.774 0.000 H4 4JN 12 4JN H5 H5 H 0 1 N N N 15.208 -9.785 36.164 4.462 -0.905 -0.000 H5 4JN 13 # 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 4JN BR C3 SING N N 1 4JN C2 C3 DOUB Y N 2 4JN C2 C1 SING Y N 3 4JN C3 N1 SING Y N 4 4JN C1 C DOUB Y N 5 4JN N1 C4 DOUB Y N 6 4JN C C4 SING Y N 7 4JN C N SING N N 8 4JN C2 H1 SING N N 9 4JN C4 H2 SING N N 10 4JN C1 H3 SING N N 11 4JN N H4 SING N N 12 4JN N H5 SING N N 13 # 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 4JN SMILES ACDLabs 12.01 "c1c(ncc(c1)N)Br" 4JN InChI InChI 1.03 "InChI=1S/C5H5BrN2/c6-5-2-1-4(7)3-8-5/h1-3H,7H2" 4JN InChIKey InChI 1.03 XTHKRYHULUJQHN-UHFFFAOYSA-N 4JN SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(Br)nc1" 4JN SMILES CACTVS 3.385 "Nc1ccc(Br)nc1" 4JN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1N)Br" 4JN SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1N)Br" # 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 4JN "SYSTEMATIC NAME" ACDLabs 12.01 6-bromopyridin-3-amine 4JN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 6-bromanylpyridin-3-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 4JN "Other modification" 2015-03-23 RCSB 4JN "Initial release" 2015-08-12 RCSB #