data_5U3 # _chem_comp.id 5U3 _chem_comp.name "3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 N6 O2" _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 358.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5U3 _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 5F1Z _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 5U3 C4 C1 C 0 1 N N S -20.495 20.199 482.632 -2.733 2.123 -0.524 C4 5U3 1 5U3 C6 C2 C 0 1 N N N -19.355 20.978 481.950 -3.553 2.095 -1.816 C6 5U3 2 5U3 C8 C3 C 0 1 N N N -22.066 21.945 481.894 -0.705 0.797 -0.278 C8 5U3 3 5U3 C10 C4 C 0 1 Y N N -23.552 23.822 481.153 1.447 -0.396 -0.047 C10 5U3 4 5U3 C17 C5 C 0 1 N N N -22.834 28.113 479.607 5.770 0.602 -1.130 C17 5U3 5 5U3 C20 C6 C 0 1 Y N N -24.260 21.404 480.991 -0.803 -1.618 -0.007 C20 5U3 6 5U3 C24 C7 C 0 1 Y N N -25.127 19.322 480.679 -2.693 -2.909 0.065 C24 5U3 7 5U3 C26 C8 C 0 1 Y N N -23.961 20.047 481.154 -2.203 -1.542 -0.066 C26 5U3 8 5U3 C1 C9 C 0 1 N N N -21.513 19.554 484.895 -2.842 2.417 1.955 C1 5U3 9 5U3 C2 C10 C 0 1 N N N -20.468 20.414 484.169 -3.661 2.389 0.663 C2 5U3 10 5U3 C3 C11 C 0 1 N N N -19.102 20.083 484.784 -4.359 3.738 0.473 C3 5U3 11 5U3 N7 N1 N 0 1 N N N -21.801 20.610 482.061 -2.066 0.832 -0.341 N7 5U3 12 5U3 C9 C12 C 0 1 N N N -23.252 22.384 481.370 -0.036 -0.376 -0.115 C9 5U3 13 5U3 C11 C13 C 0 1 Y N N -22.638 24.885 481.225 2.296 0.725 -0.137 C11 5U3 14 5U3 C12 C14 C 0 1 Y N N -23.314 26.023 480.952 3.570 0.289 -0.031 C12 5U3 15 5U3 N13 N2 N 0 1 Y N N -24.618 25.697 480.712 3.540 -1.053 0.120 N13 5U3 16 5U3 C14 C15 C 0 1 N N N -25.723 26.597 480.376 4.705 -1.927 0.274 C14 5U3 17 5U3 N15 N3 N 0 1 Y N N -24.736 24.312 480.836 2.200 -1.463 0.113 N15 5U3 18 5U3 C16 C16 C 0 1 N N N -22.668 27.395 480.950 4.807 1.148 -0.075 C16 5U3 19 5U3 C18 C17 C 0 1 N N N -23.287 28.234 482.073 5.488 1.131 1.295 C18 5U3 20 5U3 O19 O1 O 0 1 N N N -21.266 27.210 481.188 4.444 2.489 -0.410 O19 5U3 21 5U3 N21 N4 N 0 1 Y N N -25.500 21.490 480.463 -0.478 -2.922 0.164 N21 5U3 22 5U3 N23 N5 N 0 1 Y N N -26.010 20.200 480.281 -1.649 -3.687 0.217 N23 5U3 23 5U3 N25 N6 N 0 1 N N N -25.281 17.946 480.653 -4.029 -3.312 0.062 N25 5U3 24 5U3 C27 C18 C 0 1 N N N -22.713 19.672 481.693 -2.816 -0.281 -0.242 C27 5U3 25 5U3 O28 O2 O 0 1 N N N -22.493 18.481 481.819 -4.031 -0.199 -0.295 O28 5U3 26 5U3 H1 H1 H 0 1 N N N -20.343 19.127 482.436 -1.985 2.913 -0.585 H1 5U3 27 5U3 H2 H2 H 0 1 N N N -18.391 20.668 482.379 -4.301 1.305 -1.755 H2 5U3 28 5U3 H3 H3 H 0 1 N N N -19.361 20.767 480.871 -4.049 3.056 -1.951 H3 5U3 29 5U3 H4 H4 H 0 1 N N N -19.499 22.056 482.113 -2.891 1.906 -2.661 H4 5U3 30 5U3 H5 H5 H 0 1 N N N -21.319 22.669 482.184 -0.147 1.717 -0.362 H5 5U3 31 5U3 H6 H6 H 0 1 N N N -22.350 29.100 479.656 5.285 0.614 -2.106 H6 5U3 32 5U3 H7 H7 H 0 1 N N N -22.366 27.515 478.811 6.665 1.223 -1.162 H7 5U3 33 5U3 H8 H8 H 0 1 N N N -23.905 28.240 479.389 6.047 -0.421 -0.875 H8 5U3 34 5U3 H9 H9 H 0 1 N N N -21.455 19.741 485.977 -3.503 2.606 2.801 H9 5U3 35 5U3 H10 H10 H 0 1 N N N -22.518 19.814 484.532 -2.345 1.456 2.091 H10 5U3 36 5U3 H11 H11 H 0 1 N N N -21.315 18.490 484.696 -2.094 3.207 1.894 H11 5U3 37 5U3 H12 H12 H 0 1 N N N -20.691 21.472 484.370 -4.409 1.599 0.724 H12 5U3 38 5U3 H13 H13 H 0 1 N N N -19.138 20.252 485.870 -4.942 3.718 -0.448 H13 5U3 39 5U3 H14 H14 H 0 1 N N N -18.856 19.030 484.585 -5.020 3.928 1.318 H14 5U3 40 5U3 H15 H15 H 0 1 N N N -18.333 20.730 484.338 -3.611 4.528 0.412 H15 5U3 41 5U3 H16 H16 H 0 1 N N N -21.586 24.808 481.456 1.983 1.751 -0.268 H16 5U3 42 5U3 H17 H17 H 0 1 N N N -26.645 26.012 480.240 5.094 -2.191 -0.709 H17 5U3 43 5U3 H18 H18 H 0 1 N N N -25.866 27.322 481.191 5.477 -1.406 0.842 H18 5U3 44 5U3 H19 H19 H 0 1 N N N -25.489 27.134 479.445 4.412 -2.833 0.805 H19 5U3 45 5U3 H20 H20 H 0 1 N N N -23.163 27.711 483.033 6.428 1.680 1.240 H20 5U3 46 5U3 H21 H21 H 0 1 N N N -22.784 29.211 482.120 4.835 1.600 2.031 H21 5U3 47 5U3 H22 H22 H 0 1 N N N -24.358 28.382 481.872 5.686 0.101 1.589 H22 5U3 48 5U3 H23 H23 H 0 1 N N N -21.141 26.765 482.018 3.899 2.928 0.258 H23 5U3 49 5U3 H24 H24 H 0 1 N N N -25.977 22.340 480.238 0.424 -3.271 0.237 H24 5U3 50 5U3 H25 H25 H 0 1 N N N -26.180 17.718 480.280 -4.734 -2.653 -0.034 H25 5U3 51 5U3 H26 H26 H 0 1 N N N -24.569 17.542 480.079 -4.253 -4.251 0.156 H26 5U3 52 # 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 5U3 C17 C16 SING N N 1 5U3 N23 N21 SING Y N 2 5U3 N23 C24 DOUB Y N 3 5U3 C14 N13 SING N N 4 5U3 N21 C20 SING Y N 5 5U3 N25 C24 SING N N 6 5U3 C24 C26 SING Y N 7 5U3 N13 N15 SING Y N 8 5U3 N13 C12 SING Y N 9 5U3 N15 C10 DOUB Y N 10 5U3 C16 C12 SING N N 11 5U3 C16 O19 SING N N 12 5U3 C16 C18 SING N N 13 5U3 C12 C11 DOUB Y N 14 5U3 C20 C26 DOUB Y N 15 5U3 C20 C9 SING N N 16 5U3 C10 C11 SING Y N 17 5U3 C10 C9 SING N N 18 5U3 C26 C27 SING N N 19 5U3 C9 C8 DOUB N N 20 5U3 C27 O28 DOUB N N 21 5U3 C27 N7 SING N N 22 5U3 C8 N7 SING N N 23 5U3 C6 C4 SING N N 24 5U3 N7 C4 SING N N 25 5U3 C4 C2 SING N N 26 5U3 C2 C3 SING N N 27 5U3 C2 C1 SING N N 28 5U3 C4 H1 SING N N 29 5U3 C6 H2 SING N N 30 5U3 C6 H3 SING N N 31 5U3 C6 H4 SING N N 32 5U3 C8 H5 SING N N 33 5U3 C17 H6 SING N N 34 5U3 C17 H7 SING N N 35 5U3 C17 H8 SING N N 36 5U3 C1 H9 SING N N 37 5U3 C1 H10 SING N N 38 5U3 C1 H11 SING N N 39 5U3 C2 H12 SING N N 40 5U3 C3 H13 SING N N 41 5U3 C3 H14 SING N N 42 5U3 C3 H15 SING N N 43 5U3 C11 H16 SING N N 44 5U3 C14 H17 SING N N 45 5U3 C14 H18 SING N N 46 5U3 C14 H19 SING N N 47 5U3 C18 H20 SING N N 48 5U3 C18 H21 SING N N 49 5U3 C18 H22 SING N N 50 5U3 O19 H23 SING N N 51 5U3 N21 H24 SING N N 52 5U3 N25 H25 SING N N 53 5U3 N25 H26 SING N N 54 # 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 5U3 InChI InChI 1.03 "InChI=1S/C18H26N6O2/c1-9(2)10(3)24-8-11(15-14(17(24)25)16(19)21-20-15)12-7-13(18(4,5)26)23(6)22-12/h7-10,26H,1-6H3,(H3,19,20,21)/t10-/m0/s1" 5U3 InChIKey InChI 1.03 MUDVASGRHKWSTJ-JTQLQIEISA-N 5U3 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](C)N1C=C(c2cc(n(C)n2)C(C)(C)O)c3[nH]nc(N)c3C1=O" 5U3 SMILES CACTVS 3.385 "CC(C)[CH](C)N1C=C(c2cc(n(C)n2)C(C)(C)O)c3[nH]nc(N)c3C1=O" 5U3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H](C(C)C)N1C=C(c2c(c(n[nH]2)N)C1=O)c3cc(n(n3)C)C(C)(C)O" 5U3 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)C(C)N1C=C(c2c(c(n[nH]2)N)C1=O)c3cc(n(n3)C)C(C)(C)O" # 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 5U3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-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 5U3 "Create component" 2015-12-02 RCSB 5U3 "Initial release" 2016-01-13 RCSB #