data_QGN # _chem_comp.id QGN _chem_comp.name "4,5-dimethyl-1~{H}-pyrazolo[3,4-c]pyridazin-3-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-16 _chem_comp.pdbx_modified_date 2020-07-24 _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 163.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QGN _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 6ZED _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 QGN N1 N1 N 0 1 Y N N 33.386 17.833 0.377 -1.789 1.377 -0.000 N1 QGN 1 QGN N3 N2 N 0 1 Y N N 33.589 15.356 -2.140 1.813 1.605 0.000 N3 QGN 2 QGN C4 C1 C 0 1 Y N N 31.598 14.729 -1.596 1.811 -0.614 0.000 C4 QGN 3 QGN C5 C2 C 0 1 Y N N 31.949 15.779 -0.708 0.430 -0.142 0.000 C5 QGN 4 QGN C6 C3 C 0 1 Y N N 31.364 16.499 0.361 -0.828 -0.754 -0.000 C6 QGN 5 QGN C7 C4 C 0 1 N N N 29.993 16.224 0.903 -0.966 -2.255 0.000 C7 QGN 6 QGN C1 C5 C 0 1 N N N 31.660 18.518 1.897 -3.310 -0.544 -0.000 C1 QGN 7 QGN C2 C6 C 0 1 Y N N 32.136 17.547 0.898 -1.930 0.061 -0.000 C2 QGN 8 QGN N2 N3 N 0 1 Y N N 33.962 17.128 -0.542 -0.645 1.960 0.000 N2 QGN 9 QGN C3 C7 C 0 1 Y N N 33.243 16.165 -1.133 0.488 1.269 0.000 C3 QGN 10 QGN N4 N4 N 0 1 Y N N 32.562 14.533 -2.493 2.587 0.439 -0.000 N4 QGN 11 QGN N5 N5 N 0 1 N N N 30.489 13.958 -1.629 2.229 -1.947 0.000 N5 QGN 12 QGN H1 H1 H 0 1 N N N 34.488 15.355 -2.578 2.163 2.509 -0.000 H1 QGN 13 QGN H2 H2 H 0 1 N N N 30.062 15.492 1.721 -1.000 -2.616 1.028 H2 QGN 14 QGN H3 H3 H 0 1 N N N 29.555 17.159 1.283 -1.886 -2.535 -0.514 H3 QGN 15 QGN H4 H4 H 0 1 N N N 29.357 15.820 0.102 -0.113 -2.698 -0.513 H4 QGN 16 QGN H5 H5 H 0 1 N N N 32.417 19.304 2.035 -3.643 -0.690 -1.028 H5 QGN 17 QGN H6 H6 H 0 1 N N N 30.721 18.972 1.548 -3.285 -1.505 0.513 H6 QGN 18 QGN H7 H7 H 0 1 N N N 31.486 18.004 2.854 -4.001 0.125 0.514 H7 QGN 19 QGN H8 H8 H 0 1 N N N 30.561 13.302 -2.381 1.572 -2.661 0.000 H8 QGN 20 QGN H9 H9 H 0 1 N N N 30.400 13.465 -0.764 3.176 -2.159 -0.000 H9 QGN 21 # # 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 QGN N4 N3 SING Y N 1 QGN N4 C4 DOUB Y N 2 QGN N3 C3 SING Y N 3 QGN N5 C4 SING N N 4 QGN C4 C5 SING Y N 5 QGN C3 C5 DOUB Y N 6 QGN C3 N2 SING Y N 7 QGN C5 C6 SING Y N 8 QGN N2 N1 DOUB Y N 9 QGN C6 C2 DOUB Y N 10 QGN C6 C7 SING N N 11 QGN N1 C2 SING Y N 12 QGN C2 C1 SING N N 13 QGN N3 H1 SING N N 14 QGN C7 H2 SING N N 15 QGN C7 H3 SING N N 16 QGN C7 H4 SING N N 17 QGN C1 H5 SING N N 18 QGN C1 H6 SING N N 19 QGN C1 H7 SING N N 20 QGN N5 H8 SING N N 21 QGN N5 H9 SING N N 22 # # 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 QGN InChI InChI 1.03 "InChI=1S/C7H9N5/c1-3-4(2)9-11-7-5(3)6(8)10-12-7/h1-2H3,(H3,8,10,11,12)" QGN InChIKey InChI 1.03 RVIXOTSPJLNAEI-UHFFFAOYSA-N QGN SMILES_CANONICAL CACTVS 3.385 "Cc1nnc2[nH]nc(N)c2c1C" QGN SMILES CACTVS 3.385 "Cc1nnc2[nH]nc(N)c2c1C" QGN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(nnc2c1c(n[nH]2)N)C" QGN SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(nnc2c1c(n[nH]2)N)C" # _pdbx_chem_comp_identifier.comp_id QGN _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 "4,5-dimethyl-1~{H}-pyrazolo[3,4-c]pyridazin-3-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 QGN "Create component" 2020-06-16 PDBE QGN "Initial release" 2020-07-29 RCSB ##