data_KR8 # _chem_comp.id KR8 _chem_comp.name "~{N}-methyl-~{N}-phenyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-18 _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 302.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KR8 _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 6S1I _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 KR8 C10 C1 C 0 1 Y N N -59.006 9.632 161.947 2.396 1.041 0.071 C10 KR8 1 KR8 C12 C2 C 0 1 Y N N -58.991 10.301 160.704 3.077 -0.185 0.007 C12 KR8 2 KR8 C13 C3 C 0 1 Y N N -58.246 10.220 159.505 2.654 -1.517 -0.087 C13 KR8 3 KR8 C15 C4 C 0 1 Y N N -59.586 11.968 158.701 4.951 -2.188 -0.082 C15 KR8 4 KR8 N N1 N 0 1 N N N -55.334 6.715 161.279 -2.026 -0.749 -0.144 N KR8 5 KR8 C C5 C 0 1 Y N N -54.966 8.112 157.339 -6.158 -0.297 0.124 C KR8 6 KR8 C1 C6 C 0 1 Y N N -55.298 6.794 157.578 -5.469 -0.955 1.127 C1 KR8 7 KR8 C11 C7 C 0 1 Y N N -60.030 10.254 162.673 3.366 2.045 0.151 C11 KR8 8 KR8 C14 C8 C 0 1 Y N N -58.537 11.065 158.472 3.591 -2.509 -0.131 C14 KR8 9 KR8 C16 C9 C 0 1 N N N -54.735 5.414 161.556 -1.445 -2.081 -0.331 C16 KR8 10 KR8 C2 C10 C 0 1 Y N N -55.429 6.328 158.875 -4.099 -1.107 1.041 C2 KR8 11 KR8 C3 C11 C 0 1 Y N N -55.222 7.194 159.945 -3.413 -0.598 -0.054 C3 KR8 12 KR8 C4 C12 C 0 1 Y N N -54.885 8.521 159.700 -4.107 0.063 -1.059 C4 KR8 13 KR8 C5 C13 C 0 1 Y N N -54.761 8.971 158.397 -5.477 0.212 -0.967 C5 KR8 14 KR8 C6 C14 C 0 1 Y N N -56.408 7.098 162.044 -1.201 0.360 -0.055 C6 KR8 15 KR8 C7 C15 C 0 1 Y N N -57.673 6.779 163.897 -0.992 2.652 0.095 C7 KR8 16 KR8 C8 C16 C 0 1 Y N N -58.480 7.842 163.564 0.383 2.522 0.117 C8 KR8 17 KR8 C9 C17 C 0 1 Y N N -58.169 8.509 162.392 0.932 1.235 0.052 C9 KR8 18 KR8 N1 N2 N 0 1 Y N N -56.629 6.379 163.159 -1.745 1.566 0.010 N1 KR8 19 KR8 N2 N3 N 0 1 Y N N -60.635 11.217 161.997 4.555 1.489 0.142 N2 KR8 20 KR8 N3 N4 N 0 1 Y N N -59.992 11.219 160.825 4.417 0.100 0.053 N3 KR8 21 KR8 N4 N5 N 0 1 Y N N -60.309 12.068 159.825 5.348 -0.945 0.006 N4 KR8 22 KR8 N5 N6 N 0 1 Y N N -57.134 8.155 161.616 0.111 0.187 -0.033 N5 KR8 23 KR8 H1 H1 H 0 1 N N N -57.452 9.495 159.407 1.602 -1.756 -0.125 H1 KR8 24 KR8 H2 H2 H 0 1 N N N -59.834 12.645 157.897 5.685 -2.980 -0.117 H2 KR8 25 KR8 H3 H3 H 0 1 N N N -54.867 8.470 156.325 -7.229 -0.183 0.192 H3 KR8 26 KR8 H4 H4 H 0 1 N N N -55.457 6.122 156.748 -6.003 -1.350 1.978 H4 KR8 27 KR8 H5 H5 H 0 1 N N N -60.298 9.976 163.682 3.169 3.106 0.209 H5 KR8 28 KR8 H6 H6 H 0 1 N N N -57.994 11.040 157.539 3.282 -3.541 -0.204 H6 KR8 29 KR8 H7 H7 H 0 1 N N N -54.888 5.157 162.615 -1.248 -2.532 0.642 H7 KR8 30 KR8 H8 H8 H 0 1 N N N -55.208 4.650 160.922 -2.144 -2.707 -0.887 H8 KR8 31 KR8 H9 H9 H 0 1 N N N -53.657 5.453 161.340 -0.512 -1.996 -0.887 H9 KR8 32 KR8 H10 H10 H 0 1 N N N -55.691 5.296 159.056 -3.562 -1.621 1.825 H10 KR8 33 KR8 H11 H11 H 0 1 N N N -54.720 9.199 160.525 -3.577 0.460 -1.912 H11 KR8 34 KR8 H12 H12 H 0 1 N N N -54.502 10.002 158.208 -6.018 0.725 -1.748 H12 KR8 35 KR8 H13 H13 H 0 1 N N N -57.893 6.236 164.804 -1.448 3.630 0.148 H13 KR8 36 KR8 H14 H14 H 0 1 N N N -59.312 8.140 164.184 1.020 3.391 0.186 H14 KR8 37 # # 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 KR8 C C1 DOUB Y N 1 KR8 C C5 SING Y N 2 KR8 C1 C2 SING Y N 3 KR8 C5 C4 DOUB Y N 4 KR8 C14 C15 SING Y N 5 KR8 C14 C13 DOUB Y N 6 KR8 C15 N4 DOUB Y N 7 KR8 C2 C3 DOUB Y N 8 KR8 C13 C12 SING Y N 9 KR8 C4 C3 SING Y N 10 KR8 N4 N3 SING Y N 11 KR8 C3 N SING N N 12 KR8 C12 N3 SING Y N 13 KR8 C12 C10 DOUB Y N 14 KR8 N3 N2 SING Y N 15 KR8 N C16 SING N N 16 KR8 N C6 SING N N 17 KR8 N5 C6 DOUB Y N 18 KR8 N5 C9 SING Y N 19 KR8 C10 C9 SING N N 20 KR8 C10 C11 SING Y N 21 KR8 N2 C11 DOUB Y N 22 KR8 C6 N1 SING Y N 23 KR8 C9 C8 DOUB Y N 24 KR8 N1 C7 DOUB Y N 25 KR8 C8 C7 SING Y N 26 KR8 C13 H1 SING N N 27 KR8 C15 H2 SING N N 28 KR8 C H3 SING N N 29 KR8 C1 H4 SING N N 30 KR8 C11 H5 SING N N 31 KR8 C14 H6 SING N N 32 KR8 C16 H7 SING N N 33 KR8 C16 H8 SING N N 34 KR8 C16 H9 SING N N 35 KR8 C2 H10 SING N N 36 KR8 C4 H11 SING N N 37 KR8 C5 H12 SING N N 38 KR8 C7 H13 SING N N 39 KR8 C8 H14 SING N N 40 # # 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 KR8 InChI InChI 1.03 "InChI=1S/C17H14N6/c1-22(13-6-3-2-4-7-13)17-18-11-9-15(21-17)14-12-20-23-16(14)8-5-10-19-23/h2-12H,1H3" KR8 InChIKey InChI 1.03 XYEFJKRTJUALOK-UHFFFAOYSA-N KR8 SMILES_CANONICAL CACTVS 3.385 "CN(c1ccccc1)c2nccc(n2)c3cnn4ncccc34" KR8 SMILES CACTVS 3.385 "CN(c1ccccc1)c2nccc(n2)c3cnn4ncccc34" KR8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1ccccc1)c2nccc(n2)c3cnn4c3cccn4" KR8 SMILES "OpenEye OEToolkits" 2.0.7 "CN(c1ccccc1)c2nccc(n2)c3cnn4c3cccn4" # _pdbx_chem_comp_identifier.comp_id KR8 _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-~{N}-phenyl-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 KR8 "Create component" 2019-06-18 PDBE KR8 "Initial release" 2019-06-26 RCSB ##