data_55H # _chem_comp.id 55H _chem_comp.name "3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 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 2015-07-28 _chem_comp.pdbx_modified_date 2016-01-29 _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 295.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 55H _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 5CTY _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 55H O O1 O 0 1 N N N 16.388 -14.449 28.479 -5.834 -2.055 -0.342 O 55H 1 55H C1 C1 C 0 1 N N N 15.661 -15.276 29.098 -4.824 -1.379 -0.247 C1 55H 2 55H C5 C2 C 0 1 N N N 14.358 -15.606 28.644 -3.573 -1.960 -0.531 C5 55H 3 55H C4 C3 C 0 1 N N N 13.540 -16.512 29.383 -2.435 -1.226 -0.433 C4 55H 4 55H C3 C4 C 0 1 Y N N 14.129 -17.030 30.556 -2.518 0.129 -0.041 C3 55H 5 55H C6 C5 C 0 1 Y N N 13.776 -17.992 31.629 -1.563 1.135 0.152 C6 55H 6 55H N2 N1 N 0 1 Y N N 14.777 -18.098 32.569 -2.239 2.252 0.533 N2 55H 7 55H N3 N2 N 0 1 Y N N 15.853 -17.279 32.125 -3.605 1.952 0.579 N3 55H 8 55H C2 C6 C 0 1 Y N N 15.510 -16.672 30.947 -3.787 0.698 0.241 C2 55H 9 55H N1 N3 N 0 1 N N N 16.195 -15.796 30.203 -4.925 -0.089 0.123 N1 55H 10 55H C7 C7 C 0 1 Y N N 12.444 -18.678 31.726 -0.112 1.008 -0.022 C7 55H 11 55H S S1 S 0 1 Y N N 12.317 -20.129 32.651 0.889 -0.321 0.558 S 55H 12 55H C9 C8 C 0 1 Y N N 10.627 -20.214 32.306 2.315 0.457 -0.123 C9 55H 13 55H N4 N4 N 0 1 Y N N 10.205 -19.159 31.539 1.967 1.576 -0.695 N4 55H 14 55H C8 C9 C 0 1 Y N N 11.215 -18.297 31.180 0.701 1.898 -0.668 C8 55H 15 55H C10 C10 C 0 1 Y N N 9.758 -21.312 32.753 3.691 -0.075 -0.055 C10 55H 16 55H C14 C11 C 0 1 Y N N 10.315 -22.514 33.077 3.953 -1.288 0.585 C14 55H 17 55H N5 N5 N 0 1 Y N N 9.512 -23.511 33.548 5.180 -1.762 0.645 N5 55H 18 55H C13 C12 C 0 1 Y N N 8.182 -23.365 33.494 6.201 -1.122 0.110 C13 55H 19 55H C12 C13 C 0 1 Y N N 7.577 -22.160 33.098 6.025 0.086 -0.542 C12 55H 20 55H C11 C14 C 0 1 Y N N 8.373 -21.079 32.690 4.754 0.625 -0.638 C11 55H 21 55H H1 H1 H 0 1 N N N 13.982 -15.168 27.731 -3.519 -2.997 -0.830 H1 55H 22 55H H2 H2 H 0 1 N N N 12.543 -16.782 29.068 -1.477 -1.674 -0.650 H2 55H 23 55H H3 H3 H 0 1 N N N 14.752 -18.646 33.405 -1.841 3.112 0.739 H3 55H 24 55H H4 H4 H 0 1 N N N 17.118 -15.528 30.479 -5.797 0.293 0.310 H4 55H 25 55H H5 H5 H 0 1 N N N 11.075 -17.430 30.552 0.325 2.805 -1.117 H5 55H 26 55H H6 H6 H 0 1 N N N 11.377 -22.674 32.962 3.142 -1.842 1.035 H6 55H 27 55H H7 H7 H 0 1 N N N 7.554 -24.201 33.764 7.192 -1.546 0.182 H7 55H 28 55H H8 H8 H 0 1 N N N 6.501 -22.066 33.108 6.870 0.600 -0.975 H8 55H 29 55H H9 H9 H 0 1 N N N 7.955 -20.142 32.354 4.588 1.564 -1.145 H9 55H 30 # 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 55H O C1 DOUB N N 1 55H C5 C1 SING N N 2 55H C5 C4 DOUB N N 3 55H C1 N1 SING N N 4 55H C4 C3 SING N N 5 55H N1 C2 SING N N 6 55H C3 C2 SING Y N 7 55H C3 C6 DOUB Y N 8 55H C2 N3 DOUB Y N 9 55H C8 N4 SING Y N 10 55H C8 C7 DOUB Y N 11 55H N4 C9 DOUB Y N 12 55H C6 C7 SING N N 13 55H C6 N2 SING Y N 14 55H C7 S SING Y N 15 55H N3 N2 SING Y N 16 55H C9 S SING Y N 17 55H C9 C10 SING N N 18 55H C11 C10 DOUB Y N 19 55H C11 C12 SING Y N 20 55H C10 C14 SING Y N 21 55H C14 N5 DOUB Y N 22 55H C12 C13 DOUB Y N 23 55H C13 N5 SING Y N 24 55H C5 H1 SING N N 25 55H C4 H2 SING N N 26 55H N2 H3 SING N N 27 55H N1 H4 SING N N 28 55H C8 H5 SING N N 29 55H C14 H6 SING N N 30 55H C13 H7 SING N N 31 55H C12 H8 SING N N 32 55H C11 H9 SING N N 33 # 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 55H SMILES ACDLabs 12.01 "O=C1Nc4c(C=C1)c(c3sc(c2cnccc2)nc3)nn4" 55H InChI InChI 1.03 "InChI=1S/C14H9N5OS/c20-11-4-3-9-12(18-19-13(9)17-11)10-7-16-14(21-10)8-2-1-5-15-6-8/h1-7H,(H2,17,18,19,20)" 55H InChIKey InChI 1.03 JCIZDZAGSUATFA-UHFFFAOYSA-N 55H SMILES_CANONICAL CACTVS 3.385 "O=C1Nc2n[nH]c(c3sc(nc3)c4cccnc4)c2C=C1" 55H SMILES CACTVS 3.385 "O=C1Nc2n[nH]c(c3sc(nc3)c4cccnc4)c2C=C1" 55H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)c2ncc(s2)c3c4c(n[nH]3)NC(=O)C=C4" 55H SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)c2ncc(s2)c3c4c(n[nH]3)NC(=O)C=C4" # 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 55H "SYSTEMATIC NAME" ACDLabs 12.01 "3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one" 55H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-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 55H "Create component" 2015-07-28 RCSB 55H "Initial release" 2016-02-03 RCSB #