data_57X # _chem_comp.id 57X _chem_comp.name "7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-14 _chem_comp.pdbx_modified_date 2015-11-06 _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 337.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 57X _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 5D7D _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 57X C1 C1 C 0 1 N N N 1.392 -20.214 21.398 -2.589 -2.224 -0.656 C1 57X 1 57X C6 C2 C 0 1 N N N 0.951 -21.353 22.064 -1.484 -1.437 -0.549 C6 57X 2 57X C5 C3 C 0 1 Y N N 1.680 -21.855 23.202 -1.645 -0.055 -0.327 C5 57X 3 57X C4 C4 C 0 1 Y N N 2.897 -21.160 23.584 -2.928 0.486 -0.221 C4 57X 4 57X C2 C5 C 0 1 N N N 2.579 -19.555 21.826 -3.869 -1.653 -0.545 C2 57X 5 57X C9 C6 C 0 1 Y N N 1.624 -22.993 24.122 -0.708 1.062 -0.165 C9 57X 6 57X C10 C7 C 0 1 Y N N 0.594 -24.063 24.117 0.765 0.982 -0.201 C10 57X 7 57X C14 C8 C 0 1 Y N N -0.682 -23.965 23.577 1.599 1.925 -0.696 C14 57X 8 57X C12 C9 C 0 1 Y N N -0.720 -26.053 24.514 3.205 0.500 -0.091 C12 57X 9 57X O24 O1 O 0 1 N N N 2.957 -18.552 21.261 -4.856 -2.364 -0.642 O24 57X 10 57X N3 N1 N 0 1 N N N 3.319 -20.071 22.949 -4.021 -0.332 -0.333 N3 57X 11 57X C21 C10 C 0 1 N N N 4.479 -19.352 23.449 -5.367 0.236 -0.222 C21 57X 12 57X C22 C11 C 0 1 N N N 5.695 -20.061 23.013 -5.813 0.207 1.241 C22 57X 13 57X C23 C12 C 0 1 N N N 6.983 -19.388 23.470 -7.219 0.800 1.357 C23 57X 14 57X N7 N2 N 0 1 Y N N 3.433 -21.850 24.632 -2.787 1.818 -0.012 N7 57X 15 57X N8 N3 N 0 1 Y N N 2.672 -22.957 24.980 -1.428 2.146 0.019 N8 57X 16 57X N13 N4 N 0 1 Y N N -1.420 -25.131 23.779 2.876 1.643 -0.624 N13 57X 17 57X S11 S1 S 0 1 Y N N 0.931 -25.518 24.883 1.745 -0.354 0.400 S11 57X 18 57X C15 C13 C 0 1 Y N N -1.186 -27.439 24.874 4.586 0.002 0.080 C15 57X 19 57X C20 C14 C 0 1 Y N N -2.531 -27.672 25.081 5.677 0.768 -0.350 C20 57X 20 57X C19 C15 C 0 1 Y N N -2.922 -28.976 25.459 6.950 0.256 -0.166 C19 57X 21 57X C18 C16 C 0 1 Y N N -1.913 -29.958 25.630 7.102 -0.983 0.430 C18 57X 22 57X N17 N5 N 0 1 Y N N -0.579 -29.682 25.478 6.055 -1.682 0.825 N17 57X 23 57X C16 C17 C 0 1 Y N N -0.294 -28.408 25.154 4.825 -1.236 0.677 C16 57X 24 57X H1 H1 H 0 1 N N N 0.834 -19.830 20.557 -2.483 -3.284 -0.830 H1 57X 25 57X H2 H2 H 0 1 N N N 0.060 -21.863 21.728 -0.496 -1.867 -0.632 H2 57X 26 57X H3 H3 H 0 1 N N N -1.057 -23.092 23.063 1.236 2.848 -1.122 H3 57X 27 57X H4 H4 H 0 1 N N N 4.482 -18.328 23.046 -5.357 1.265 -0.579 H4 57X 28 57X H5 H5 H 0 1 N N N 4.446 -19.314 24.548 -6.060 -0.352 -0.825 H5 57X 29 57X H6 H6 H 0 1 N N N 5.670 -21.081 23.423 -5.823 -0.823 1.598 H6 57X 30 57X H7 H7 H 0 1 N N N 5.697 -20.108 21.914 -5.121 0.794 1.844 H7 57X 31 57X H8 H8 H 0 1 N N N 7.847 -19.967 23.112 -7.912 0.213 0.754 H8 57X 32 57X H9 H9 H 0 1 N N N 7.029 -18.368 23.060 -7.537 0.780 2.399 H9 57X 33 57X H10 H10 H 0 1 N N N 7.003 -19.342 24.569 -7.209 1.830 1.000 H10 57X 34 57X H11 H11 H 0 1 N N N 4.279 -21.588 25.097 -3.517 2.447 0.099 H11 57X 35 57X H12 H12 H 0 1 N N N -3.260 -26.884 24.958 5.529 1.732 -0.813 H12 57X 36 57X H13 H13 H 0 1 N N N -3.963 -29.219 25.614 7.815 0.818 -0.485 H13 57X 37 57X H14 H14 H 0 1 N N N -2.208 -30.964 25.890 8.094 -1.384 0.574 H14 57X 38 57X H15 H15 H 0 1 N N N 0.751 -28.136 25.115 3.994 -1.836 1.018 H15 57X 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 57X O24 C2 DOUB N N 1 57X C1 C2 SING N N 2 57X C1 C6 DOUB N N 3 57X C2 N3 SING N N 4 57X C6 C5 SING N N 5 57X N3 C21 SING N N 6 57X N3 C4 SING N N 7 57X C22 C21 SING N N 8 57X C22 C23 SING N N 9 57X C5 C4 DOUB Y N 10 57X C5 C9 SING Y N 11 57X C14 N13 SING Y N 12 57X C14 C10 DOUB Y N 13 57X C4 N7 SING Y N 14 57X N13 C12 DOUB Y N 15 57X C10 C9 SING N N 16 57X C10 S11 SING Y N 17 57X C9 N8 DOUB Y N 18 57X C12 C15 SING N N 19 57X C12 S11 SING Y N 20 57X N7 N8 SING Y N 21 57X C15 C20 DOUB Y N 22 57X C15 C16 SING Y N 23 57X C20 C19 SING Y N 24 57X C16 N17 DOUB Y N 25 57X C19 C18 DOUB Y N 26 57X N17 C18 SING Y N 27 57X C1 H1 SING N N 28 57X C6 H2 SING N N 29 57X C14 H3 SING N N 30 57X C21 H4 SING N N 31 57X C21 H5 SING N N 32 57X C22 H6 SING N N 33 57X C22 H7 SING N N 34 57X C23 H8 SING N N 35 57X C23 H9 SING N N 36 57X C23 H10 SING N N 37 57X N7 H11 SING N N 38 57X C20 H12 SING N N 39 57X C19 H13 SING N N 40 57X C18 H14 SING N N 41 57X C16 H15 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 57X SMILES ACDLabs 12.01 "C=1C(N(c2c(C=1)c(nn2)c4sc(c3cccnc3)nc4)CCC)=O" 57X InChI InChI 1.03 "InChI=1S/C17H15N5OS/c1-2-8-22-14(23)6-5-12-15(20-21-16(12)22)13-10-19-17(24-13)11-4-3-7-18-9-11/h3-7,9-10H,2,8H2,1H3,(H,20,21)" 57X InChIKey InChI 1.03 VOOCDNWLHBWIJZ-UHFFFAOYSA-N 57X SMILES_CANONICAL CACTVS 3.385 "CCCN1C(=O)C=Cc2c1[nH]nc2c3sc(nc3)c4cccnc4" 57X SMILES CACTVS 3.385 "CCCN1C(=O)C=Cc2c1[nH]nc2c3sc(nc3)c4cccnc4" 57X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCN1c2c(c(n[nH]2)c3cnc(s3)c4cccnc4)C=CC1=O" 57X SMILES "OpenEye OEToolkits" 1.9.2 "CCCN1c2c(c(n[nH]2)c3cnc(s3)c4cccnc4)C=CC1=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 57X "SYSTEMATIC NAME" ACDLabs 12.01 "7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one" 57X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "7-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazolo[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 57X "Create component" 2015-08-14 RCSB 57X "Initial release" 2015-11-11 RCSB #