data_K8A # _chem_comp.id K8A _chem_comp.name "3-bromo-5-(2H-tetrazol-5-yl)pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H4 Br N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-29 _chem_comp.pdbx_modified_date 2013-09-06 _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 226.033 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K8A _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 4K8A _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 K8A C1 C1 C 0 1 Y N N -11.357 -26.763 43.853 -2.437 0.080 -0.004 C1 K8A 1 K8A N2 N2 N 0 1 Y N N -12.965 -26.903 45.270 -4.527 0.340 0.004 N2 K8A 2 K8A N3 N3 N 0 1 Y N N -11.810 -26.395 45.040 -3.594 -0.550 -0.000 N3 K8A 3 K8A N4 N4 N 0 1 Y N N -13.340 -27.618 44.265 -3.997 1.513 0.002 N4 K8A 4 K8A N5 N5 N 0 1 Y N N -12.315 -27.550 43.301 -2.713 1.392 -0.003 N5 K8A 5 K8A C6 C6 C 0 1 Y N N -10.065 -26.370 43.233 -1.089 -0.541 -0.004 C6 K8A 6 K8A N7 N7 N 0 1 Y N N -8.019 -25.161 43.368 0.247 -2.481 0.002 N7 K8A 7 K8A C8 C8 C 0 1 Y N N -9.715 -26.811 41.944 0.060 0.254 -0.002 C8 K8A 8 K8A C9 C9 C 0 1 Y N N -9.166 -25.532 43.915 -0.949 -1.927 0.001 C9 K8A 9 K8A C10 C10 C 0 1 Y N N -8.494 -26.398 41.404 1.294 -0.374 -0.002 C10 K8A 10 K8A BR1 BR1 BR 0 0 N N N -7.990 -26.931 39.652 2.887 0.646 0.001 BR1 K8A 11 K8A C12 C12 C 0 1 Y N N -7.670 -25.553 42.150 1.349 -1.757 -0.002 C12 K8A 12 K8A H1 H1 H 0 1 N N N -13.496 -26.765 46.106 -5.479 0.154 0.006 H1 K8A 13 K8A H2 H2 H 0 1 N N N -10.376 -27.455 41.383 -0.013 1.332 -0.002 H2 K8A 14 K8A H3 H3 H 0 1 N N N -9.416 -25.183 44.906 -1.828 -2.553 0.005 H3 K8A 15 K8A H4 H4 H 0 1 N N N -6.735 -25.214 41.729 2.310 -2.251 -0.001 H4 K8A 16 # 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 K8A BR1 C10 SING N N 1 K8A C10 C8 DOUB Y N 2 K8A C10 C12 SING Y N 3 K8A C8 C6 SING Y N 4 K8A C12 N7 DOUB Y N 5 K8A C6 C1 SING N N 6 K8A C6 C9 DOUB Y N 7 K8A N5 C1 SING Y N 8 K8A N5 N4 DOUB Y N 9 K8A N7 C9 SING Y N 10 K8A C1 N3 DOUB Y N 11 K8A N4 N2 SING Y N 12 K8A N3 N2 SING Y N 13 K8A N2 H1 SING N N 14 K8A C8 H2 SING N N 15 K8A C9 H3 SING N N 16 K8A C12 H4 SING N N 17 # 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 K8A SMILES ACDLabs 12.01 "Brc2cncc(c1nnnn1)c2" K8A InChI InChI 1.03 "InChI=1S/C6H4BrN5/c7-5-1-4(2-8-3-5)6-9-11-12-10-6/h1-3H,(H,9,10,11,12)" K8A InChIKey InChI 1.03 XJGDASCALCDOQH-UHFFFAOYSA-N K8A SMILES_CANONICAL CACTVS 3.370 "Brc1cncc(c1)c2n[nH]nn2" K8A SMILES CACTVS 3.370 "Brc1cncc(c1)c2n[nH]nn2" K8A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cncc1Br)c2n[nH]nn2" K8A SMILES "OpenEye OEToolkits" 1.7.6 "c1c(cncc1Br)c2n[nH]nn2" # 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 K8A "SYSTEMATIC NAME" ACDLabs 12.01 "3-bromo-5-(2H-tetrazol-5-yl)pyridine" K8A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-bromanyl-5-(2H-1,2,3,4-tetrazol-5-yl)pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K8A "Create component" 2013-04-29 RCSB K8A "Initial release" 2013-09-11 RCSB #