data_BSW # _chem_comp.id BSW _chem_comp.name "4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 F N3" _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 213.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BSW _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 6EQ4 _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 BSW C10 C1 C 0 1 Y N N -15.936 10.269 -20.739 1.199 0.396 0.112 C10 BSW 1 BSW C15 C2 C 0 1 Y N N -16.864 11.297 -20.550 1.817 -0.546 -0.720 C15 BSW 2 BSW C01 C3 C 0 1 Y N N -14.673 12.187 -23.039 -1.191 -1.666 0.647 C01 BSW 3 BSW C02 C4 C 0 1 Y N N -13.628 12.841 -23.732 -2.467 -2.079 0.734 C02 BSW 4 BSW C04 C5 C 0 1 Y N N -12.648 11.646 -22.068 -2.584 0.068 0.081 C04 BSW 5 BSW C05 C6 C 0 1 Y N N -14.043 11.413 -21.966 -1.225 -0.267 0.228 C05 BSW 6 BSW C06 C7 C 0 1 Y N N -14.518 10.544 -20.937 -0.243 0.707 -0.031 C06 BSW 7 BSW C07 C8 C 0 1 Y N N -13.582 9.967 -20.050 -0.671 1.974 -0.424 C07 BSW 8 BSW C08 C9 C 0 1 Y N N -12.207 10.262 -20.240 -2.027 2.223 -0.544 C08 BSW 9 BSW C11 C10 C 0 1 Y N N -16.435 8.944 -20.680 1.978 1.031 1.084 C11 BSW 10 BSW C12 C11 C 0 1 Y N N -17.819 8.724 -20.469 3.316 0.707 1.186 C12 BSW 11 BSW C14 C12 C 0 1 Y N N -18.226 11.062 -20.333 3.163 -0.809 -0.548 C14 BSW 12 BSW F16 F1 F 0 1 N N N -16.425 12.633 -20.567 1.109 -1.189 -1.675 F16 BSW 13 BSW N03 N1 N 0 1 Y N N -12.412 12.520 -23.115 -3.311 -1.053 0.402 N03 BSW 14 BSW N09 N2 N 0 1 Y N N -11.760 11.078 -21.208 -2.926 1.293 -0.297 N09 BSW 15 BSW N13 N3 N 0 1 Y N N -18.669 9.780 -20.296 3.861 -0.186 0.382 N13 BSW 16 BSW H1 H1 H 0 1 N N N -15.729 12.246 -23.258 -0.310 -2.255 0.853 H1 BSW 17 BSW H2 H2 H 0 1 N N N -13.748 13.481 -24.593 -2.780 -3.071 1.022 H2 BSW 18 BSW H3 H3 H 0 1 N N N -13.904 9.319 -19.249 0.047 2.753 -0.632 H3 BSW 19 BSW H4 H4 H 0 1 N N N -11.487 9.809 -19.575 -2.357 3.205 -0.849 H4 BSW 20 BSW H5 H5 H 0 1 N N N -15.764 8.106 -20.795 1.540 1.763 1.745 H5 BSW 21 BSW H6 H6 H 0 1 N N N -18.204 7.715 -20.445 3.925 1.193 1.934 H6 BSW 22 BSW H7 H7 H 0 1 N N N -18.912 11.885 -20.198 3.651 -1.534 -1.183 H7 BSW 23 BSW H8 H8 H 0 1 N N N -11.515 12.868 -23.388 -4.279 -1.111 0.391 H8 BSW 24 # 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 BSW C02 N03 SING Y N 1 BSW C02 C01 DOUB Y N 2 BSW N03 C04 SING Y N 3 BSW C01 C05 SING Y N 4 BSW C04 C05 DOUB Y N 5 BSW C04 N09 SING Y N 6 BSW C05 C06 SING Y N 7 BSW N09 C08 DOUB Y N 8 BSW C06 C10 SING N N 9 BSW C06 C07 DOUB Y N 10 BSW C10 C11 DOUB Y N 11 BSW C10 C15 SING Y N 12 BSW C11 C12 SING Y N 13 BSW F16 C15 SING N N 14 BSW C15 C14 DOUB Y N 15 BSW C12 N13 DOUB Y N 16 BSW C14 N13 SING Y N 17 BSW C08 C07 SING Y N 18 BSW C01 H1 SING N N 19 BSW C02 H2 SING N N 20 BSW C07 H3 SING N N 21 BSW C08 H4 SING N N 22 BSW C11 H5 SING N N 23 BSW C12 H6 SING N N 24 BSW C14 H7 SING N N 25 BSW N03 H8 SING N N 26 # 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 BSW InChI InChI 1.03 "InChI=1S/C12H8FN3/c13-11-7-14-4-1-9(11)8-2-5-15-12-10(8)3-6-16-12/h1-7H,(H,15,16)" BSW InChIKey InChI 1.03 IKSVOVRMDGWNBK-UHFFFAOYSA-N BSW SMILES_CANONICAL CACTVS 3.385 "Fc1cnccc1c2ccnc3[nH]ccc23" BSW SMILES CACTVS 3.385 "Fc1cnccc1c2ccnc3[nH]ccc23" BSW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c[nH]c2c1c(ccn2)c3ccncc3F" BSW SMILES "OpenEye OEToolkits" 2.0.6 "c1c[nH]c2c1c(ccn2)c3ccncc3F" # 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 BSW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]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 BSW "Create component" 2017-10-12 RCSB BSW "Initial release" 2018-10-31 RCSB #