data_BS8 # _chem_comp.id BS8 _chem_comp.name "7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 F N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-12 _chem_comp.pdbx_modified_date 2018-10-26 _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 229.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BS8 _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 6EQ7 _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 BS8 C10 C1 C 0 1 Y N N -15.513 -12.437 9.318 3.225 -1.059 -0.623 C10 BS8 1 BS8 C13 C2 C 0 1 Y N N -16.022 -16.720 10.026 -0.101 2.292 -0.208 C13 BS8 2 BS8 C02 C3 C 0 1 Y N N -12.608 -16.822 12.998 -2.587 -1.450 0.341 C02 BS8 3 BS8 C04 C4 C 0 1 Y N N -14.230 -16.377 11.593 -1.039 0.113 0.126 C04 BS8 4 BS8 C05 C5 C 0 1 Y N N -15.219 -15.821 10.729 0.092 0.927 0.023 C05 BS8 5 BS8 C06 C6 C 0 1 Y N N -15.398 -14.445 10.599 1.456 0.360 0.154 C06 BS8 6 BS8 C07 C7 C 0 1 Y N N -15.669 -13.684 11.724 2.285 0.723 1.219 C07 BS8 7 BS8 C08 C8 C 0 1 Y N N -15.848 -12.317 11.589 3.547 0.171 1.304 C08 BS8 8 BS8 C11 C9 C 0 1 Y N N -15.318 -13.809 9.367 1.948 -0.555 -0.785 C11 BS8 9 BS8 C14 C10 C 0 1 Y N N -15.842 -18.096 10.169 -1.387 2.783 -0.325 C14 BS8 10 BS8 C16 C11 C 0 1 Y N N -14.085 -17.738 11.705 -2.315 0.687 -0.005 C16 BS8 11 BS8 F12 F1 F 0 1 N N N -15.058 -14.507 8.224 1.187 -0.939 -1.833 F12 BS8 12 BS8 N01 N1 N 0 1 N N N -11.528 -16.649 13.944 -3.197 -2.671 0.526 N01 BS8 13 BS8 N03 N2 N 0 1 Y N N -13.285 -15.837 12.418 -1.239 -1.237 0.343 N03 BS8 14 BS8 N09 N3 N 0 1 Y N N -15.769 -11.733 10.406 3.974 -0.688 0.398 N09 BS8 15 BS8 N15 N4 N 0 1 Y N N -14.900 -18.549 10.985 -2.437 1.995 -0.224 N15 BS8 16 BS8 N17 N5 N 0 1 Y N N -13.073 -17.988 12.583 -3.216 -0.318 0.136 N17 BS8 17 BS8 H1 H1 H 0 1 N N N -15.454 -11.931 8.366 3.613 -1.768 -1.339 H1 BS8 18 BS8 H2 H2 H 0 1 N N N -16.790 -16.347 9.365 0.746 2.957 -0.289 H2 BS8 19 BS8 H3 H3 H 0 1 N N N -15.740 -14.151 12.695 1.943 1.425 1.965 H3 BS8 20 BS8 H4 H4 H 0 1 N N N -16.055 -11.719 12.464 4.194 0.446 2.123 H4 BS8 21 BS8 H5 H5 H 0 1 N N N -16.465 -18.787 9.620 -1.535 3.838 -0.503 H5 BS8 22 BS8 H6 H6 H 0 1 N N N -11.191 -17.545 14.233 -2.658 -3.465 0.672 H6 BS8 23 BS8 H7 H7 H 0 1 N N N -10.786 -16.137 13.512 -4.164 -2.738 0.510 H7 BS8 24 BS8 H8 H8 H 0 1 N N N -13.128 -14.860 12.562 -0.551 -1.908 0.474 H8 BS8 25 # 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 BS8 F12 C11 SING N N 1 BS8 C10 C11 DOUB Y N 2 BS8 C10 N09 SING Y N 3 BS8 C11 C06 SING Y N 4 BS8 C13 C14 DOUB Y N 5 BS8 C13 C05 SING Y N 6 BS8 C14 N15 SING Y N 7 BS8 N09 C08 DOUB Y N 8 BS8 C06 C05 SING N N 9 BS8 C06 C07 DOUB Y N 10 BS8 C05 C04 DOUB Y N 11 BS8 N15 C16 DOUB Y N 12 BS8 C08 C07 SING Y N 13 BS8 C04 C16 SING Y N 14 BS8 C04 N03 SING Y N 15 BS8 C16 N17 SING Y N 16 BS8 N03 C02 SING Y N 17 BS8 N17 C02 DOUB Y N 18 BS8 C02 N01 SING N N 19 BS8 C10 H1 SING N N 20 BS8 C13 H2 SING N N 21 BS8 C07 H3 SING N N 22 BS8 C08 H4 SING N N 23 BS8 C14 H5 SING N N 24 BS8 N01 H6 SING N N 25 BS8 N01 H7 SING N N 26 BS8 N03 H8 SING N N 27 # 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 BS8 InChI InChI 1.03 "InChI=1S/C11H8FN5/c12-8-5-14-3-1-6(8)7-2-4-15-10-9(7)16-11(13)17-10/h1-5H,(H3,13,15,16,17)" BS8 InChIKey InChI 1.03 AYORLAGKWMLGEX-UHFFFAOYSA-N BS8 SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]c2c(ccnc2n1)c3ccncc3F" BS8 SMILES CACTVS 3.385 "Nc1[nH]c2c(ccnc2n1)c3ccncc3F" BS8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cncc(c1c2ccnc3c2[nH]c(n3)N)F" BS8 SMILES "OpenEye OEToolkits" 2.0.6 "c1cncc(c1c2ccnc3c2[nH]c(n3)N)F" # 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 BS8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-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 BS8 "Create component" 2017-10-12 EBI BS8 "Initial release" 2018-10-31 RCSB #