data_QGV # _chem_comp.id QGV _chem_comp.name "(2-hydroxyphenyl)[3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]methanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-29 _chem_comp.pdbx_modified_date 2019-12-06 _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 330.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QGV _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 6USN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 QGV N12 N1 N 0 1 Y N N 41.095 162.747 -6.892 1.181 -1.373 0.019 N12 QGV 1 QGV C13 C1 C 0 1 Y N N 41.128 163.944 -6.284 -0.044 -1.842 0.038 C13 QGV 2 QGV C15 C2 C 0 1 Y N N 40.627 165.018 -8.386 -0.939 0.390 0.243 C15 QGV 3 QGV C17 C3 C 0 1 N N N 40.949 166.443 -6.320 -2.521 -1.536 0.168 C17 QGV 4 QGV C20 C4 C 0 1 Y N N 38.611 167.116 -6.921 -4.409 -0.410 1.338 C20 QGV 5 QGV C21 C5 C 0 1 Y N N 37.625 168.074 -7.064 -5.488 0.447 1.329 C21 QGV 6 QGV C22 C6 C 0 1 Y N N 37.904 169.401 -6.780 -5.854 1.097 0.162 C22 QGV 7 QGV C24 C7 C 0 1 Y N N 40.156 168.814 -6.210 -4.058 0.030 -1.016 C24 QGV 8 QGV C01 C8 C 0 1 N N N 40.058 164.138 -11.510 0.262 3.490 0.421 C01 QGV 9 QGV C02 C9 C 0 1 Y N N 40.364 163.271 -10.311 0.991 2.177 0.291 C02 QGV 10 QGV N03 N2 N 0 1 Y N N 40.465 161.931 -10.305 2.281 2.018 0.223 N03 QGV 11 QGV N04 N3 N 0 1 Y N N 40.745 161.504 -9.058 2.594 0.660 0.107 N04 QGV 12 QGV C05 C10 C 0 1 Y N N 40.917 160.221 -8.693 3.883 0.133 0.012 C05 QGV 13 QGV C06 C11 C 0 1 Y N N 40.027 159.250 -9.130 4.915 0.923 -0.481 C06 QGV 14 QGV C07 C12 C 0 1 Y N N 40.192 157.924 -8.767 6.189 0.389 -0.569 C07 QGV 15 QGV C08 C13 C 0 1 Y N N 41.271 157.608 -7.954 6.386 -0.923 -0.160 C08 QGV 16 QGV C09 C14 C 0 1 Y N N 42.141 158.603 -7.537 5.314 -1.650 0.319 C09 QGV 17 QGV N10 N4 N 0 1 Y N N 41.954 159.880 -7.911 4.113 -1.112 0.397 N10 QGV 18 QGV C11 C15 C 0 1 Y N N 40.832 162.615 -8.238 1.436 -0.072 0.104 C11 QGV 19 QGV C14 C16 C 0 1 Y N N 40.891 165.107 -7.023 -1.150 -0.987 0.150 C14 QGV 20 QGV C16 C17 C 0 1 Y N N 40.597 163.736 -8.989 0.377 0.853 0.220 C16 QGV 21 QGV O18 O1 O 0 1 N N N 41.882 166.662 -5.575 -2.693 -2.740 0.186 O18 QGV 22 QGV C19 C18 C 0 1 Y N N 39.875 167.487 -6.495 -3.680 -0.626 0.165 C19 QGV 23 QGV C23 C19 C 0 1 Y N N 39.169 169.772 -6.353 -5.144 0.894 -1.005 C23 QGV 24 QGV O25 O2 O 0 1 N N N 41.439 169.200 -5.778 -3.359 -0.170 -2.161 O25 QGV 25 QGV H1 H1 H 0 1 N N N 41.337 164.008 -5.226 -0.204 -2.907 -0.034 H1 QGV 26 QGV H2 H2 H 0 1 N N N 40.449 165.907 -8.972 -1.769 1.076 0.329 H2 QGV 27 QGV H3 H3 H 0 1 N N N 38.396 166.081 -7.141 -4.124 -0.912 2.251 H3 QGV 28 QGV H4 H4 H 0 1 N N N 36.638 167.788 -7.397 -6.050 0.612 2.236 H4 QGV 29 QGV H5 H5 H 0 1 N N N 37.133 170.149 -6.892 -6.701 1.767 0.164 H5 QGV 30 QGV H6 H6 H 0 1 N N N 39.926 163.503 -12.398 0.041 3.882 -0.572 H6 QGV 31 QGV H7 H7 H 0 1 N N N 39.134 164.706 -11.325 -0.669 3.336 0.966 H7 QGV 32 QGV H8 H8 H 0 1 N N N 40.891 164.837 -11.679 0.887 4.200 0.962 H8 QGV 33 QGV H9 H9 H 0 1 N N N 39.196 159.532 -9.760 4.726 1.940 -0.790 H9 QGV 34 QGV H10 H10 H 0 1 N N N 39.505 157.162 -9.105 7.010 0.979 -0.948 H10 QGV 35 QGV H11 H11 H 0 1 N N N 41.433 156.586 -7.646 7.367 -1.371 -0.217 H11 QGV 36 QGV H12 H12 H 0 1 N N N 42.979 158.349 -6.904 5.463 -2.671 0.638 H12 QGV 37 QGV H13 H13 H 0 1 N N N 39.384 170.807 -6.132 -5.436 1.404 -1.910 H13 QGV 38 QGV H14 H14 H 0 1 N N N 41.955 168.426 -5.586 -3.687 -0.904 -2.698 H14 QGV 39 # # 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 QGV C01 C02 SING N N 1 QGV C02 N03 DOUB Y N 2 QGV C02 C16 SING Y N 3 QGV N03 N04 SING Y N 4 QGV C06 C07 DOUB Y N 5 QGV C06 C05 SING Y N 6 QGV N04 C05 SING N N 7 QGV N04 C11 SING Y N 8 QGV C16 C15 DOUB Y N 9 QGV C16 C11 SING Y N 10 QGV C07 C08 SING Y N 11 QGV C05 N10 DOUB Y N 12 QGV C15 C14 SING Y N 13 QGV C11 N12 DOUB Y N 14 QGV C08 C09 DOUB Y N 15 QGV N10 C09 SING Y N 16 QGV C21 C20 DOUB Y N 17 QGV C21 C22 SING Y N 18 QGV C14 C17 SING N N 19 QGV C14 C13 DOUB Y N 20 QGV C20 C19 SING Y N 21 QGV N12 C13 SING Y N 22 QGV C22 C23 DOUB Y N 23 QGV C19 C17 SING N N 24 QGV C19 C24 DOUB Y N 25 QGV C23 C24 SING Y N 26 QGV C17 O18 DOUB N N 27 QGV C24 O25 SING N N 28 QGV C13 H1 SING N N 29 QGV C15 H2 SING N N 30 QGV C20 H3 SING N N 31 QGV C21 H4 SING N N 32 QGV C22 H5 SING N N 33 QGV C01 H6 SING N N 34 QGV C01 H7 SING N N 35 QGV C01 H8 SING N N 36 QGV C06 H9 SING N N 37 QGV C07 H10 SING N N 38 QGV C08 H11 SING N N 39 QGV C09 H12 SING N N 40 QGV C23 H13 SING N N 41 QGV O25 H14 SING N N 42 # # 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 QGV SMILES ACDLabs 12.01 "n2cc(cc3c(C)nn(c1ncccc1)c23)C(=O)c4ccccc4O" QGV InChI InChI 1.03 "InChI=1S/C19H14N4O2/c1-12-15-10-13(18(25)14-6-2-3-7-16(14)24)11-21-19(15)23(22-12)17-8-4-5-9-20-17/h2-11,24H,1H3" QGV InChIKey InChI 1.03 LFBMVPHWBALPPW-UHFFFAOYSA-N QGV SMILES_CANONICAL CACTVS 3.385 "Cc1nn(c2ccccn2)c3ncc(cc13)C(=O)c4ccccc4O" QGV SMILES CACTVS 3.385 "Cc1nn(c2ccccn2)c3ncc(cc13)C(=O)c4ccccc4O" QGV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(cnc2n(n1)c3ccccn3)C(=O)c4ccccc4O" QGV SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(cnc2n(n1)c3ccccn3)C(=O)c4ccccc4O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier QGV "SYSTEMATIC NAME" ACDLabs 12.01 "(2-hydroxyphenyl)[3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]methanone" QGV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2-hydroxyphenyl)-(3-methyl-1-pyridin-2-yl-pyrazolo[3,4-b]pyridin-5-yl)methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QGV "Create component" 2019-10-29 RCSB QGV "Initial release" 2019-12-11 RCSB ##