data_HH8 # _chem_comp.id HH8 _chem_comp.name "4-bromanyl-1,8-naphthyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 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 2018-12-06 _chem_comp.pdbx_modified_date 2019-03-15 _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 209.043 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HH8 _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 6Q4C _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 HH8 C4 C1 C 0 1 Y N N -0.728 -6.325 -26.412 1.917 -0.580 -0.001 C4 HH8 1 HH8 C5 C2 C 0 1 Y N N -1.942 -4.522 -25.701 3.122 1.391 0.000 C5 HH8 2 HH8 C6 C3 C 0 1 Y N N -1.386 -3.655 -26.654 1.963 2.162 -0.003 C6 HH8 3 HH8 C7 C4 C 0 1 Y N N -0.456 -4.149 -27.496 0.740 1.552 0.000 C7 HH8 4 HH8 C8 C5 C 0 1 Y N N -0.100 -5.518 -27.404 0.701 0.147 0.001 C8 HH8 5 HH8 N1 N1 N 0 1 Y N N -0.435 -7.649 -26.271 1.887 -1.917 0.001 N1 HH8 6 HH8 N2 N2 N 0 1 Y N N -1.649 -5.804 -25.566 3.080 0.080 0.001 N2 HH8 7 HH8 C3 C6 C 0 1 Y N N 0.471 -8.167 -27.087 0.753 -2.576 -0.001 C3 HH8 8 HH8 BR1 BR1 BR 0 0 N N N 1.741 -5.048 -29.511 -2.171 0.365 0.000 BR1 HH8 9 HH8 C1 C7 C 0 1 Y N N 0.851 -6.129 -28.230 -0.519 -0.555 0.004 C1 HH8 10 HH8 C2 C8 C 0 1 Y N N 1.141 -7.430 -28.081 -0.476 -1.923 -0.004 C2 HH8 11 HH8 H1 H1 H 0 1 N N N -2.671 -4.107 -25.020 4.082 1.885 0.002 H1 HH8 12 HH8 H2 H2 H 0 1 N N N -1.694 -2.622 -26.711 2.030 3.240 -0.004 H2 HH8 13 HH8 H3 H3 H 0 1 N N N 0.011 -3.510 -28.231 -0.171 2.133 0.001 H3 HH8 14 HH8 H4 H4 H 0 1 N N N 0.709 -9.215 -26.983 0.774 -3.656 0.001 H4 HH8 15 HH8 H5 H5 H 0 1 N N N 1.877 -7.904 -28.714 -1.392 -2.493 -0.014 H5 HH8 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 HH8 BR1 C1 SING N N 1 HH8 C1 C2 DOUB Y N 2 HH8 C1 C8 SING Y N 3 HH8 C2 C3 SING Y N 4 HH8 C7 C8 SING Y N 5 HH8 C7 C6 DOUB Y N 6 HH8 C8 C4 DOUB Y N 7 HH8 C3 N1 DOUB Y N 8 HH8 C6 C5 SING Y N 9 HH8 C4 N1 SING Y N 10 HH8 C4 N2 SING Y N 11 HH8 C5 N2 DOUB Y N 12 HH8 C5 H1 SING N N 13 HH8 C6 H2 SING N N 14 HH8 C7 H3 SING N N 15 HH8 C3 H4 SING N N 16 HH8 C2 H5 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 HH8 InChI InChI 1.03 "InChI=1S/C8H5BrN2/c9-7-3-5-11-8-6(7)2-1-4-10-8/h1-5H" HH8 InChIKey InChI 1.03 QYXNSNJTMIEAPG-UHFFFAOYSA-N HH8 SMILES_CANONICAL CACTVS 3.385 Brc1ccnc2ncccc12 HH8 SMILES CACTVS 3.385 Brc1ccnc2ncccc12 HH8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(ccnc2nc1)Br" HH8 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(ccnc2nc1)Br" # _pdbx_chem_comp_identifier.comp_id HH8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-bromanyl-1,8-naphthyridine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HH8 "Create component" 2018-12-06 EBI HH8 "Initial release" 2019-03-20 RCSB ##