data_KRQ # _chem_comp.id KRQ _chem_comp.name "~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 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 226.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KRQ _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 6S1B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KRQ C1 C1 C 0 1 Y N N 15.706 -55.169 39.077 2.660 0.441 0.004 C1 KRQ 1 KRQ C2 C2 C 0 1 Y N N 15.674 -53.274 40.319 2.921 -1.851 -0.004 C2 KRQ 2 KRQ C3 C3 C 0 1 Y N N 16.737 -52.755 39.607 1.549 -2.004 -0.002 C3 KRQ 3 KRQ C4 C4 C 0 1 Y N N 17.226 -53.540 38.572 0.750 -0.853 -0.007 C4 KRQ 4 KRQ C5 C5 C 0 1 Y N N 18.322 -53.039 37.713 -0.724 -0.962 -0.004 C5 KRQ 5 KRQ C6 C6 C 0 1 Y N N 19.060 -51.867 37.914 -1.469 -2.145 0.004 C6 KRQ 6 KRQ C7 C7 C 0 1 Y N N 18.887 -53.619 36.557 -1.639 0.102 -0.004 C7 KRQ 7 KRQ N1 N1 N 0 1 Y N N 15.129 -54.471 40.068 3.439 -0.632 -0.002 N1 KRQ 8 KRQ N2 N2 N 0 1 Y N N 19.998 -51.675 37.005 -2.746 -1.842 0.004 N2 KRQ 9 KRQ N3 N3 N 0 1 Y N N 19.863 -52.738 36.204 -2.894 -0.451 0.005 N3 KRQ 10 KRQ N4 N4 N 0 1 Y N N 20.640 -52.889 35.100 -4.017 0.384 0.007 N4 KRQ 11 KRQ C8 C8 C 0 1 Y N N 18.640 -54.748 35.743 -1.496 1.495 -0.010 C8 KRQ 12 KRQ N N5 N 0 1 N N N 15.188 -56.370 38.808 3.243 1.697 0.007 N KRQ 13 KRQ C C9 C 0 1 N N N 15.687 -57.252 37.776 4.702 1.827 0.004 C KRQ 14 KRQ C10 C10 C 0 1 Y N N 20.389 -53.989 34.358 -3.881 1.685 0.001 C10 KRQ 15 KRQ C9 C11 C 0 1 Y N N 19.406 -54.954 34.632 -2.615 2.277 -0.007 C9 KRQ 16 KRQ N5 N6 N 0 1 Y N N 16.739 -54.759 38.312 1.340 0.342 0.001 N5 KRQ 17 KRQ H4 H1 H 0 1 N N N 15.260 -52.682 41.122 3.566 -2.718 -0.008 H4 KRQ 18 KRQ H5 H2 H 0 1 N N N 17.164 -51.791 39.842 1.102 -2.987 -0.004 H5 KRQ 19 KRQ H6 H3 H 0 1 N N N 18.880 -51.186 38.733 -1.061 -3.145 0.009 H6 KRQ 20 KRQ H7 H4 H 0 1 N N N 17.852 -55.441 35.998 -0.514 1.944 -0.016 H7 KRQ 21 KRQ H3 H5 H 0 1 N N N 14.227 -56.207 38.584 2.684 2.490 0.011 H3 KRQ 22 KRQ H H6 H 0 1 N N N 15.088 -58.174 37.760 4.972 2.883 0.007 H KRQ 23 KRQ H1 H7 H 0 1 N N N 15.615 -56.751 36.799 5.111 1.345 0.891 H1 KRQ 24 KRQ H2 H8 H 0 1 N N N 16.738 -57.501 37.983 5.107 1.351 -0.889 H2 KRQ 25 KRQ H9 H9 H 0 1 N N N 20.997 -54.140 33.478 -4.761 2.312 0.003 H9 KRQ 26 KRQ H8 H10 H 0 1 N N N 19.263 -55.815 33.996 -2.521 3.353 -0.012 H8 KRQ 27 # # 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 KRQ C10 C9 SING Y N 1 KRQ C10 N4 DOUB Y N 2 KRQ C9 C8 DOUB Y N 3 KRQ N4 N3 SING Y N 4 KRQ C8 C7 SING Y N 5 KRQ N3 C7 SING Y N 6 KRQ N3 N2 SING Y N 7 KRQ C7 C5 DOUB Y N 8 KRQ N2 C6 DOUB Y N 9 KRQ C5 C6 SING Y N 10 KRQ C5 C4 SING N N 11 KRQ C N SING N N 12 KRQ N5 C4 DOUB Y N 13 KRQ N5 C1 SING Y N 14 KRQ C4 C3 SING Y N 15 KRQ N C1 SING N N 16 KRQ C1 N1 DOUB Y N 17 KRQ C3 C2 DOUB Y N 18 KRQ N1 C2 SING Y N 19 KRQ C2 H4 SING N N 20 KRQ C3 H5 SING N N 21 KRQ C6 H6 SING N N 22 KRQ C8 H7 SING N N 23 KRQ N H3 SING N N 24 KRQ C H SING N N 25 KRQ C H1 SING N N 26 KRQ C H2 SING N N 27 KRQ C10 H9 SING N N 28 KRQ C9 H8 SING N N 29 # # 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 KRQ InChI InChI 1.03 "InChI=1S/C11H10N6/c1-12-11-13-6-4-9(16-11)8-7-15-17-10(8)3-2-5-14-17/h2-7H,1H3,(H,12,13,16)" KRQ InChIKey InChI 1.03 AXNJRTBQYGIJON-UHFFFAOYSA-N KRQ SMILES_CANONICAL CACTVS 3.385 "CNc1nccc(n1)c2cnn3ncccc23" KRQ SMILES CACTVS 3.385 "CNc1nccc(n1)c2cnn3ncccc23" KRQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1nccc(n1)c2cnn3c2cccn3" KRQ SMILES "OpenEye OEToolkits" 2.0.7 "CNc1nccc(n1)c2cnn3c2cccn3" # _pdbx_chem_comp_identifier.comp_id KRQ _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 "~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-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 KRQ "Create component" 2019-06-19 PDBE KRQ "Initial release" 2019-06-26 RCSB ##