data_QZ8 # _chem_comp.id QZ8 _chem_comp.name "3-methyl-4-phenyl-2,7-dihydropyrazolo[3,4-b]pyridin-6-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-13 _chem_comp.pdbx_modified_date 2020-06-05 _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 225.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QZ8 _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 6TPD _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 QZ8 C C1 C 0 1 N N N 118.999 -18.707 4.591 0.752 2.616 -0.172 C QZ8 1 QZ8 C1 C2 C 0 1 Y N N 117.506 -18.726 4.940 -0.616 1.984 -0.134 C1 QZ8 2 QZ8 C2 C3 C 0 1 Y N N 116.553 -17.762 4.906 -0.890 0.637 -0.045 C2 QZ8 3 QZ8 N2 N1 N 0 1 Y N N 116.997 -19.869 5.351 -1.792 2.632 -0.174 N2 QZ8 4 QZ8 N1 N2 N 0 1 Y N N 115.714 -19.653 5.575 -2.826 1.690 -0.116 N1 QZ8 5 QZ8 C6 C4 C 0 1 Y N N 115.440 -18.396 5.324 -2.303 0.491 -0.039 C6 QZ8 6 QZ8 N N3 N 0 1 N N N 114.204 -17.782 5.457 -2.853 -0.780 0.045 N QZ8 7 QZ8 C5 C5 C 0 1 N N N 114.087 -16.448 5.143 -2.073 -1.872 0.120 C5 QZ8 8 QZ8 O O1 O 0 1 N N N 112.992 -15.894 5.237 -2.599 -2.970 0.191 O QZ8 9 QZ8 C4 C6 C 0 1 N N N 115.225 -15.778 4.721 -0.671 -1.788 0.117 C4 QZ8 10 QZ8 C3 C7 C 0 1 N N N 116.464 -16.433 4.592 -0.052 -0.569 0.038 C3 QZ8 11 QZ8 C7 C8 C 0 1 Y N N 117.529 -15.615 4.174 1.424 -0.468 0.034 C7 QZ8 12 QZ8 C12 C9 C 0 1 Y N N 118.748 -15.621 4.850 2.161 -1.000 -1.025 C12 QZ8 13 QZ8 C11 C10 C 0 1 Y N N 119.800 -14.791 4.466 3.537 -0.902 -1.023 C11 QZ8 14 QZ8 C10 C11 C 0 1 Y N N 119.644 -13.909 3.406 4.187 -0.278 0.027 C10 QZ8 15 QZ8 C9 C12 C 0 1 Y N N 118.421 -13.866 2.745 3.463 0.252 1.081 C9 QZ8 16 QZ8 C8 C13 C 0 1 Y N N 117.370 -14.705 3.127 2.086 0.166 1.087 C8 QZ8 17 QZ8 H1 H1 H 0 1 N N N 119.582 -18.449 5.487 1.081 2.831 0.844 H1 QZ8 18 QZ8 H2 H2 H 0 1 N N N 119.304 -19.700 4.229 1.456 1.930 -0.644 H2 QZ8 19 QZ8 H3 H3 H 0 1 N N N 119.182 -17.959 3.806 0.709 3.542 -0.744 H3 QZ8 20 QZ8 H4 H4 H 0 1 N N N 117.487 -20.733 5.470 -1.906 3.593 -0.233 H4 QZ8 21 QZ8 H5 H5 H 0 1 N N N 113.411 -18.301 5.776 -3.817 -0.883 0.049 H5 QZ8 22 QZ8 H6 H6 H 0 1 N N N 115.159 -14.726 4.485 -0.078 -2.689 0.179 H6 QZ8 23 QZ8 H7 H7 H 0 1 N N N 118.881 -16.285 5.692 1.654 -1.488 -1.845 H7 QZ8 24 QZ8 H8 H8 H 0 1 N N N 120.740 -14.835 4.996 4.108 -1.314 -1.842 H8 QZ8 25 QZ8 H9 H9 H 0 1 N N N 120.457 -13.268 3.100 5.264 -0.205 0.025 H9 QZ8 26 QZ8 H10 H10 H 0 1 N N N 118.281 -13.176 1.926 3.976 0.741 1.895 H10 QZ8 27 QZ8 H11 H11 H 0 1 N N N 116.425 -14.649 2.607 1.522 0.580 1.910 H11 QZ8 28 # # 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 QZ8 C9 C8 DOUB Y N 1 QZ8 C9 C10 SING Y N 2 QZ8 C8 C7 SING Y N 3 QZ8 C10 C11 DOUB Y N 4 QZ8 C7 C3 SING N N 5 QZ8 C7 C12 DOUB Y N 6 QZ8 C11 C12 SING Y N 7 QZ8 C C1 SING N N 8 QZ8 C3 C4 DOUB N N 9 QZ8 C3 C2 SING N N 10 QZ8 C4 C5 SING N N 11 QZ8 C2 C1 DOUB Y N 12 QZ8 C2 C6 SING Y N 13 QZ8 C1 N2 SING Y N 14 QZ8 C5 O DOUB N N 15 QZ8 C5 N SING N N 16 QZ8 C6 N SING N N 17 QZ8 C6 N1 DOUB Y N 18 QZ8 N2 N1 SING Y N 19 QZ8 C H1 SING N N 20 QZ8 C H2 SING N N 21 QZ8 C H3 SING N N 22 QZ8 N2 H4 SING N N 23 QZ8 N H5 SING N N 24 QZ8 C4 H6 SING N N 25 QZ8 C12 H7 SING N N 26 QZ8 C11 H8 SING N N 27 QZ8 C10 H9 SING N N 28 QZ8 C9 H10 SING N N 29 QZ8 C8 H11 SING N N 30 # # 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 QZ8 InChI InChI 1.03 "InChI=1S/C13H11N3O/c1-8-12-10(9-5-3-2-4-6-9)7-11(17)14-13(12)16-15-8/h2-7H,1H3,(H2,14,15,16,17)" QZ8 InChIKey InChI 1.03 LDYQYDPPCHEKQY-UHFFFAOYSA-N QZ8 SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]nc2NC(=O)C=C(c3ccccc3)c12" QZ8 SMILES CACTVS 3.385 "Cc1[nH]nc2NC(=O)C=C(c3ccccc3)c12" QZ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2c(n[nH]1)NC(=O)C=C2c3ccccc3" QZ8 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2c(n[nH]1)NC(=O)C=C2c3ccccc3" # _pdbx_chem_comp_identifier.comp_id QZ8 _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-methyl-4-phenyl-2,7-dihydropyrazolo[3,4-b]pyridin-6-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QZ8 "Create component" 2019-12-13 PDBE QZ8 "Initial release" 2020-06-10 RCSB ##