data_5C2 # _chem_comp.id 5C2 _chem_comp.name "1-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-04 _chem_comp.pdbx_modified_date 2015-11-20 _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 367.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5C2 _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 5DL1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5C2 N3 N1 N 0 1 N N N -47.901 -18.878 5.603 0.331 1.588 -0.037 N3 5C2 1 5C2 C4 C1 C 0 1 N N N -48.139 -20.275 5.281 1.538 2.410 0.083 C4 5C2 2 5C2 C5 C2 C 0 1 Y N N -47.286 -20.615 4.059 2.725 1.639 -0.434 C5 5C2 3 5C2 C6 C3 C 0 1 Y N N -47.725 -20.558 2.806 3.235 1.710 -1.676 C6 5C2 4 5C2 C8 C4 C 0 1 Y N N -45.658 -21.212 2.836 4.410 0.293 -0.518 C8 5C2 5 5C2 C10 C5 C 0 1 Y N N -44.276 -22.583 1.520 6.408 -1.174 -0.953 C10 5C2 6 5C2 C15 C6 C 0 1 Y N N -48.072 -16.557 5.316 -2.077 1.251 0.235 C15 5C2 7 5C2 C17 C7 C 0 1 Y N N -46.617 -15.027 6.384 -4.431 0.921 0.507 C17 5C2 8 5C2 C21 C8 C 0 1 N N N -47.402 -11.536 6.723 -5.824 -2.289 -0.532 C21 5C2 9 5C2 C22 C9 C 0 1 N N N -47.412 -10.948 5.307 -6.431 -3.113 0.606 C22 5C2 10 5C2 C24 C10 C 0 1 Y N N -47.458 -14.019 6.170 -4.273 -0.372 -0.034 C24 5C2 11 5C2 C26 C11 C 0 1 Y N N -48.950 -15.501 5.090 -2.003 -0.045 -0.293 C26 5C2 12 5C2 C23 C12 C 0 1 N N N -48.799 -11.442 7.349 -6.824 -2.200 -1.686 C23 5C2 13 5C2 N20 N2 N 0 1 Y N N -46.894 -12.927 6.694 -5.515 -0.942 -0.048 N20 5C2 14 5C2 N19 N3 N 0 1 Y N N -45.843 -13.199 7.170 -6.445 -0.036 0.472 N19 5C2 15 5C2 C18 C13 C 0 1 Y N N -45.589 -14.496 7.022 -5.851 1.072 0.811 C18 5C2 16 5C2 C16 C14 C 0 1 Y N N -46.880 -16.270 5.982 -3.315 1.748 0.645 C16 5C2 17 5C2 N25 N4 N 0 1 Y N N -48.613 -14.226 5.536 -3.071 -0.798 -0.409 N25 5C2 18 5C2 C2 C15 C 0 1 N N N -48.386 -17.851 4.873 -0.860 2.077 0.362 C2 5C2 19 5C2 O1 O1 O 0 1 N N N -49.062 -18.010 3.860 -0.932 3.199 0.826 O1 5C2 20 5C2 N14 N5 N 0 1 Y N N -46.018 -21.019 4.100 3.464 0.763 0.265 N14 5C2 21 5C2 O7 O2 O 0 1 Y N N -46.693 -20.933 2.001 4.290 0.871 -1.727 O7 5C2 22 5C2 C9 C16 C 0 1 Y N N -44.460 -21.613 2.414 5.432 -0.692 -0.135 C9 5C2 23 5C2 S13 S1 S 0 1 Y N N -43.018 -21.015 2.868 5.586 -1.433 1.453 S13 5C2 24 5C2 C12 C17 C 0 1 Y N N -42.129 -22.014 1.894 6.978 -2.365 0.920 C12 5C2 25 5C2 C11 C18 C 0 1 Y N N -42.978 -22.810 1.233 7.245 -2.094 -0.362 C11 5C2 26 5C2 H1 H1 H 0 1 N N N -47.348 -18.666 6.409 0.389 0.693 -0.407 H1 5C2 27 5C2 H2 H2 H 0 1 N N N -49.203 -20.432 5.052 1.416 3.323 -0.500 H2 5C2 28 5C2 H3 H3 H 0 1 N N N -47.849 -20.911 6.130 1.700 2.667 1.130 H3 5C2 29 5C2 H4 H4 H 0 1 N N N -48.715 -20.268 2.486 2.867 2.326 -2.484 H4 5C2 30 5C2 H5 H5 H 0 1 N N N -45.088 -23.134 1.069 6.514 -0.863 -1.982 H5 5C2 31 5C2 H6 H6 H 0 1 N N N -46.718 -10.929 7.334 -4.909 -2.769 -0.880 H6 5C2 32 5C2 H7 H7 H 0 1 N N N -47.791 -9.916 5.341 -6.660 -4.116 0.246 H7 5C2 33 5C2 H8 H8 H 0 1 N N N -46.389 -10.950 4.902 -5.718 -3.177 1.428 H8 5C2 34 5C2 H9 H9 H 0 1 N N N -48.063 -11.556 4.662 -7.345 -2.634 0.954 H9 5C2 35 5C2 H10 H10 H 0 1 N N N -49.884 -15.669 4.574 -1.046 -0.433 -0.611 H10 5C2 36 5C2 H11 H11 H 0 1 N N N -48.776 -11.867 8.363 -7.739 -1.721 -1.338 H11 5C2 37 5C2 H12 H12 H 0 1 N N N -49.107 -10.387 7.400 -6.392 -1.613 -2.497 H12 5C2 38 5C2 H13 H13 H 0 1 N N N -49.516 -12.004 6.732 -7.054 -3.203 -2.046 H13 5C2 39 5C2 H14 H14 H 0 1 N N N -44.706 -15.018 7.360 -6.323 1.944 1.239 H14 5C2 40 5C2 H15 H15 H 0 1 N N N -46.167 -17.059 6.173 -3.406 2.743 1.056 H15 5C2 41 5C2 H16 H16 H 0 1 N N N -41.053 -22.022 1.807 7.533 -3.057 1.536 H16 5C2 42 5C2 H17 H17 H 0 1 N N N -42.653 -23.566 0.533 8.062 -2.558 -0.893 H17 5C2 43 # 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 5C2 C11 C10 SING Y N 1 5C2 C11 C12 DOUB Y N 2 5C2 C10 C9 DOUB Y N 3 5C2 C12 S13 SING Y N 4 5C2 O7 C6 SING Y N 5 5C2 O7 C8 SING Y N 6 5C2 C9 C8 SING N N 7 5C2 C9 S13 SING Y N 8 5C2 C6 C5 DOUB Y N 9 5C2 C8 N14 DOUB Y N 10 5C2 O1 C2 DOUB N N 11 5C2 C5 N14 SING Y N 12 5C2 C5 C4 SING N N 13 5C2 C2 C15 SING N N 14 5C2 C2 N3 SING N N 15 5C2 C26 C15 DOUB Y N 16 5C2 C26 N25 SING Y N 17 5C2 C4 N3 SING N N 18 5C2 C22 C21 SING N N 19 5C2 C15 C16 SING Y N 20 5C2 N25 C24 DOUB Y N 21 5C2 C16 C17 DOUB Y N 22 5C2 C24 C17 SING Y N 23 5C2 C24 N20 SING Y N 24 5C2 C17 C18 SING Y N 25 5C2 N20 C21 SING N N 26 5C2 N20 N19 SING Y N 27 5C2 C21 C23 SING N N 28 5C2 C18 N19 DOUB Y N 29 5C2 N3 H1 SING N N 30 5C2 C4 H2 SING N N 31 5C2 C4 H3 SING N N 32 5C2 C6 H4 SING N N 33 5C2 C10 H5 SING N N 34 5C2 C21 H6 SING N N 35 5C2 C22 H7 SING N N 36 5C2 C22 H8 SING N N 37 5C2 C22 H9 SING N N 38 5C2 C26 H10 SING N N 39 5C2 C23 H11 SING N N 40 5C2 C23 H12 SING N N 41 5C2 C23 H13 SING N N 42 5C2 C18 H14 SING N N 43 5C2 C16 H15 SING N N 44 5C2 C12 H16 SING N N 45 5C2 C11 H17 SING N N 46 # 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 5C2 SMILES ACDLabs 12.01 "N(Cc1nc(oc1)c2cccs2)C(c4cc3cnn(C(C)C)c3nc4)=O" 5C2 InChI InChI 1.03 "InChI=1S/C18H17N5O2S/c1-11(2)23-16-12(8-21-23)6-13(7-19-16)17(24)20-9-14-10-25-18(22-14)15-4-3-5-26-15/h3-8,10-11H,9H2,1-2H3,(H,20,24)" 5C2 InChIKey InChI 1.03 OISFTLSEOJZOQD-UHFFFAOYSA-N 5C2 SMILES_CANONICAL CACTVS 3.385 "CC(C)n1ncc2cc(cnc12)C(=O)NCc3coc(n3)c4sccc4" 5C2 SMILES CACTVS 3.385 "CC(C)n1ncc2cc(cnc12)C(=O)NCc3coc(n3)c4sccc4" 5C2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)n1c2c(cc(cn2)C(=O)NCc3coc(n3)c4cccs4)cn1" 5C2 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)n1c2c(cc(cn2)C(=O)NCc3coc(n3)c4cccs4)cn1" # 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 5C2 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide" 5C2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-propan-2-yl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5C2 "Other modification" 2015-09-04 EBI 5C2 "Initial release" 2015-11-25 RCSB #