data_KRK # _chem_comp.id KRK _chem_comp.name "3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 F N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-19 _chem_comp.pdbx_modified_date 2019-06-21 _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 284.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KRK _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 6S1J _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 KRK C11 C1 C 0 1 Y N N 18.492 -54.584 35.138 -1.941 1.526 -0.379 C11 KRK 1 KRK C12 C2 C 0 1 Y N N 19.285 -54.762 34.049 -2.724 2.637 -0.502 C12 KRK 2 KRK C13 C3 C 0 1 Y N N 20.275 -53.793 33.816 -4.103 2.546 -0.294 C13 KRK 3 KRK N N1 N 0 1 N N N 15.064 -56.253 37.956 2.544 0.022 -0.719 N KRK 4 KRK C C4 C 0 1 N N N 13.831 -58.219 37.874 4.893 0.465 -0.294 C KRK 5 KRK C1 C5 C 0 1 N N N 14.014 -56.936 38.683 3.887 -0.594 -0.781 C1 KRK 6 KRK C10 C6 C 0 1 Y N N 18.709 -53.457 35.971 -2.539 0.305 -0.043 C10 KRK 7 KRK C2 C7 C 0 1 N N N 15.610 -57.063 36.873 2.633 1.084 0.315 C2 KRK 8 KRK C3 C8 C 0 1 N N S 15.098 -58.399 37.121 4.035 1.698 0.073 C3 KRK 9 KRK C4 C9 C 0 1 Y N N 15.583 -55.063 38.320 1.583 -0.917 -0.385 C4 KRK 10 KRK C5 C10 C 0 1 Y N N 15.565 -53.286 39.714 1.063 -3.100 0.148 C5 KRK 11 KRK C6 C11 C 0 1 Y N N 16.614 -52.709 39.042 -0.268 -2.751 0.265 C6 KRK 12 KRK C7 C12 C 0 1 Y N N 17.109 -53.405 37.955 -0.629 -1.416 0.041 C7 KRK 13 KRK C8 C13 C 0 1 Y N N 18.164 -52.907 37.124 -2.040 -0.992 0.154 C8 KRK 14 KRK C9 C14 C 0 1 Y N N 18.916 -51.745 37.341 -3.129 -1.806 0.477 C9 KRK 15 KRK F F1 F 0 1 N N N 16.053 -58.995 37.985 4.516 2.306 1.237 F KRK 16 KRK N1 N2 N 0 1 Y N N 15.025 -54.470 39.381 1.952 -2.172 -0.174 N1 KRK 17 KRK N2 N3 N 0 1 Y N N 19.835 -51.550 36.424 -4.220 -1.075 0.481 N2 KRK 18 KRK N3 N4 N 0 1 Y N N 19.676 -52.588 35.610 -3.893 0.247 0.162 N3 KRK 19 KRK N4 N5 N 0 1 Y N N 20.497 -52.702 34.548 -4.664 1.407 0.021 N4 KRK 20 KRK N5 N6 N 0 1 Y N N 16.603 -54.599 37.578 0.320 -0.536 -0.279 N5 KRK 21 KRK H10 H1 H 0 1 N N N 17.708 -55.291 35.366 -0.875 1.587 -0.543 H10 KRK 22 KRK H11 H2 H 0 1 N N N 19.160 -55.610 33.392 -2.279 3.586 -0.761 H11 KRK 23 KRK H12 H3 H 0 1 N N N 20.918 -53.947 32.962 -4.716 3.430 -0.393 H12 KRK 24 KRK H1 H4 H 0 1 N N N 12.983 -58.118 37.181 5.430 0.103 0.582 H1 KRK 25 KRK H H5 H 0 1 N N N 13.657 -59.074 38.544 5.595 0.715 -1.090 H KRK 26 KRK H2 H6 H 0 1 N N N 13.089 -56.341 38.698 3.925 -1.469 -0.131 H2 KRK 27 KRK H3 H7 H 0 1 N N N 14.324 -57.158 39.715 4.117 -0.881 -1.807 H3 KRK 28 KRK H5 H8 H 0 1 N N N 16.710 -57.057 36.900 1.855 1.832 0.166 H5 KRK 29 KRK H4 H9 H 0 1 N N N 15.265 -56.690 35.897 2.568 0.654 1.315 H4 KRK 30 KRK H6 H10 H 0 1 N N N 14.946 -58.968 36.192 4.008 2.409 -0.752 H6 KRK 31 KRK H7 H11 H 0 1 N N N 15.150 -52.757 40.559 1.377 -4.120 0.318 H7 KRK 32 KRK H8 H12 H 0 1 N N N 17.031 -51.760 39.347 -1.012 -3.489 0.526 H8 KRK 33 KRK H9 H13 H 0 1 N N N 18.756 -51.079 38.176 -3.082 -2.865 0.688 H9 KRK 34 # # 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 KRK C13 C12 SING Y N 1 KRK C13 N4 DOUB Y N 2 KRK C12 C11 DOUB Y N 3 KRK N4 N3 SING Y N 4 KRK C11 C10 SING Y N 5 KRK N3 C10 SING Y N 6 KRK N3 N2 SING Y N 7 KRK C10 C8 DOUB Y N 8 KRK N2 C9 DOUB Y N 9 KRK C2 C3 SING N N 10 KRK C2 N SING N N 11 KRK C3 C SING N N 12 KRK C3 F SING N N 13 KRK C8 C9 SING Y N 14 KRK C8 C7 SING N N 15 KRK N5 C7 DOUB Y N 16 KRK N5 C4 SING Y N 17 KRK C C1 SING N N 18 KRK C7 C6 SING Y N 19 KRK N C4 SING N N 20 KRK N C1 SING N N 21 KRK C4 N1 DOUB Y N 22 KRK C6 C5 DOUB Y N 23 KRK N1 C5 SING Y N 24 KRK C11 H10 SING N N 25 KRK C12 H11 SING N N 26 KRK C13 H12 SING N N 27 KRK C H1 SING N N 28 KRK C H SING N N 29 KRK C1 H2 SING N N 30 KRK C1 H3 SING N N 31 KRK C2 H5 SING N N 32 KRK C2 H4 SING N N 33 KRK C3 H6 SING N N 34 KRK C5 H7 SING N N 35 KRK C6 H8 SING N N 36 KRK C9 H9 SING N N 37 # # 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 KRK InChI InChI 1.03 "InChI=1S/C14H13FN6/c15-10-4-7-20(9-10)14-16-6-3-12(19-14)11-8-18-21-13(11)2-1-5-17-21/h1-3,5-6,8,10H,4,7,9H2/t10-/m0/s1" KRK InChIKey InChI 1.03 CTKSUQYBSSCMMB-JTQLQIEISA-N KRK SMILES_CANONICAL CACTVS 3.385 "F[C@H]1CCN(C1)c2nccc(n2)c3cnn4ncccc34" KRK SMILES CACTVS 3.385 "F[CH]1CCN(C1)c2nccc(n2)c3cnn4ncccc34" KRK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cnn2nc1)c3ccnc(n3)N4CC[C@@H](C4)F" KRK SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cnn2nc1)c3ccnc(n3)N4CCC(C4)F" # _pdbx_chem_comp_identifier.comp_id KRK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KRK "Create component" 2019-06-19 EBI KRK "Initial release" 2019-06-26 RCSB ##