data_5U4 # _chem_comp.id 5U4 _chem_comp.name "3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-02 _chem_comp.pdbx_modified_date 2016-01-08 _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 320.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5U4 _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 5F20 _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 5U4 C4 C1 C 0 1 Y N N 20.234 -19.572 7.638 4.910 2.070 -0.323 C4 5U4 1 5U4 C5 C2 C 0 1 Y N N 20.360 -20.139 6.377 4.263 1.717 -1.493 C5 5U4 2 5U4 C6 C3 C 0 1 Y N N 21.613 -20.456 5.887 3.049 1.061 -1.441 C6 5U4 3 5U4 C7 C4 C 0 1 Y N N 22.747 -20.199 6.660 2.478 0.756 -0.213 C7 5U4 4 5U4 C10 C5 C 0 1 N N N 25.393 -22.340 5.447 -1.122 0.232 -0.079 C10 5U4 5 5U4 C13 C6 C 0 1 Y N N 25.043 -25.920 4.980 -3.730 2.810 -0.061 C13 5U4 6 5U4 C15 C7 C 0 1 N N N 27.247 -26.915 4.447 -5.930 1.611 0.046 C15 5U4 7 5U4 C17 C8 C 0 1 Y N N 26.411 -21.386 5.025 -1.193 -1.230 -0.045 C17 5U4 8 5U4 C21 C9 C 0 1 Y N N 27.349 -19.345 4.600 -0.364 -3.365 -0.027 C21 5U4 9 5U4 C24 C10 C 0 1 N N N 24.896 -19.595 5.685 1.234 -1.255 -0.128 C24 5U4 10 5U4 C1 C11 C 0 1 N N N 23.754 -19.320 8.868 2.514 0.782 2.296 C1 5U4 11 5U4 C2 C12 C 0 1 Y N N 22.600 -19.628 7.946 3.130 1.112 0.960 C2 5U4 12 5U4 C3 C13 C 0 1 Y N N 21.343 -19.314 8.422 4.344 1.768 0.902 C3 5U4 13 5U4 N8 N1 N 0 1 N N N 23.997 -20.549 6.105 1.247 0.091 -0.157 N8 5U4 14 5U4 C9 C14 C 0 1 N N N 24.226 -21.885 5.961 0.099 0.828 -0.133 C9 5U4 15 5U4 C11 C15 C 0 1 Y N N 25.594 -23.791 5.225 -2.361 1.049 -0.060 C11 5U4 16 5U4 C12 C16 C 0 1 Y N N 24.535 -24.711 5.248 -2.427 2.456 -0.094 C12 5U4 17 5U4 N14 N2 N 0 1 Y N N 26.365 -25.785 4.769 -4.468 1.681 -0.004 N14 5U4 18 5U4 N16 N3 N 0 1 Y N N 26.708 -24.433 4.918 -3.592 0.587 0.000 N16 5U4 19 5U4 N18 N4 N 0 1 Y N N 27.639 -21.534 4.479 -2.204 -2.130 0.010 N18 5U4 20 5U4 N20 N5 N 0 1 Y N N 28.190 -20.274 4.234 -1.672 -3.424 0.020 N20 5U4 21 5U4 N22 N6 N 0 1 N N N 27.610 -17.988 4.488 0.512 -4.451 -0.034 N22 5U4 22 5U4 C23 C17 C 0 1 Y N N 26.148 -20.008 5.130 0.008 -1.955 -0.071 C23 5U4 23 5U4 O25 O1 O 0 1 N N N 24.652 -18.388 5.797 2.285 -1.872 -0.152 O25 5U4 24 5U4 H1 H1 H 0 1 N N N 19.251 -19.328 8.013 5.862 2.579 -0.366 H1 5U4 25 5U4 H2 H2 H 0 1 N N N 19.481 -20.332 5.780 4.707 1.955 -2.448 H2 5U4 26 5U4 H3 H3 H 0 1 N N N 21.715 -20.901 4.908 2.544 0.786 -2.356 H3 5U4 27 5U4 H4 H4 H 0 1 N N N 24.487 -26.845 4.940 -4.114 3.819 -0.075 H4 5U4 28 5U4 H5 H5 H 0 1 N N N 28.279 -26.553 4.328 -6.260 1.624 1.085 H5 5U4 29 5U4 H6 H6 H 0 1 N N N 27.209 -27.653 5.262 -6.353 2.467 -0.480 H6 5U4 30 5U4 H7 H7 H 0 1 N N N 26.913 -27.385 3.510 -6.266 0.690 -0.430 H7 5U4 31 5U4 H8 H8 H 0 1 N N N 24.113 -18.298 8.678 2.855 -0.201 2.620 H8 5U4 32 5U4 H9 H9 H 0 1 N N N 23.421 -19.403 9.913 2.815 1.531 3.029 H9 5U4 33 5U4 H10 H10 H 0 1 N N N 24.570 -20.035 8.685 1.428 0.779 2.204 H10 5U4 34 5U4 H11 H11 H 0 1 N N N 21.227 -18.870 9.400 4.854 2.041 1.814 H11 5U4 35 5U4 H12 H12 H 0 1 N N N 23.466 -22.591 6.261 0.161 1.906 -0.158 H12 5U4 36 5U4 H13 H13 H 0 1 N N N 23.498 -24.485 5.446 -1.585 3.131 -0.138 H13 5U4 37 5U4 H14 H14 H 0 1 N N N 28.083 -22.408 4.282 -3.149 -1.911 0.038 H14 5U4 38 5U4 H15 H15 H 0 1 N N N 28.519 -17.854 4.093 1.470 -4.302 -0.071 H15 5U4 39 5U4 H16 H16 H 0 1 N N N 26.924 -17.565 3.896 0.163 -5.356 -0.002 H16 5U4 40 # 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 5U4 N20 N18 SING Y N 1 5U4 N20 C21 DOUB Y N 2 5U4 C15 N14 SING N N 3 5U4 N18 C17 SING Y N 4 5U4 N22 C21 SING N N 5 5U4 C21 C23 SING Y N 6 5U4 N14 N16 SING Y N 7 5U4 N14 C13 SING Y N 8 5U4 N16 C11 DOUB Y N 9 5U4 C13 C12 DOUB Y N 10 5U4 C17 C23 DOUB Y N 11 5U4 C17 C10 SING N N 12 5U4 C23 C24 SING N N 13 5U4 C11 C12 SING Y N 14 5U4 C11 C10 SING N N 15 5U4 C10 C9 DOUB N N 16 5U4 C24 O25 DOUB N N 17 5U4 C24 N8 SING N N 18 5U4 C6 C5 DOUB Y N 19 5U4 C6 C7 SING Y N 20 5U4 C9 N8 SING N N 21 5U4 N8 C7 SING N N 22 5U4 C5 C4 SING Y N 23 5U4 C7 C2 DOUB Y N 24 5U4 C4 C3 DOUB Y N 25 5U4 C2 C3 SING Y N 26 5U4 C2 C1 SING N N 27 5U4 C4 H1 SING N N 28 5U4 C5 H2 SING N N 29 5U4 C6 H3 SING N N 30 5U4 C13 H4 SING N N 31 5U4 C15 H5 SING N N 32 5U4 C15 H6 SING N N 33 5U4 C15 H7 SING N N 34 5U4 C1 H8 SING N N 35 5U4 C1 H9 SING N N 36 5U4 C1 H10 SING N N 37 5U4 C3 H11 SING N N 38 5U4 C9 H12 SING N N 39 5U4 C12 H13 SING N N 40 5U4 N18 H14 SING N N 41 5U4 N22 H15 SING N N 42 5U4 N22 H16 SING N N 43 # 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 5U4 InChI InChI 1.03 "InChI=1S/C17H16N6O/c1-10-5-3-4-6-13(10)23-9-11(12-7-8-22(2)21-12)15-14(17(23)24)16(18)20-19-15/h3-9H,1-2H3,(H3,18,19,20)" 5U4 InChIKey InChI 1.03 VVMMTCDXQMWVBF-UHFFFAOYSA-N 5U4 SMILES_CANONICAL CACTVS 3.385 "Cn1ccc(n1)C2=CN(C(=O)c3c(N)n[nH]c23)c4ccccc4C" 5U4 SMILES CACTVS 3.385 "Cn1ccc(n1)C2=CN(C(=O)c3c(N)n[nH]c23)c4ccccc4C" 5U4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1N2C=C(c3c(c(n[nH]3)N)C2=O)c4ccn(n4)C" 5U4 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1N2C=C(c3c(c(n[nH]3)N)C2=O)c4ccn(n4)C" # 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 5U4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-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 5U4 "Create component" 2015-12-02 RCSB 5U4 "Initial release" 2016-01-13 RCSB #