data_T02 # _chem_comp.id T02 _chem_comp.name "1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-25 _chem_comp.pdbx_modified_date 2020-05-15 _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 329.781 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T02 _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 6KXX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 T02 C01 C1 C 0 1 Y N N 11.343 -11.915 -29.249 -1.295 2.784 0.054 C01 T02 1 T02 C02 C2 C 0 1 Y N N 11.869 -11.747 -27.882 -2.602 2.321 0.043 C02 T02 2 T02 C03 C3 C 0 1 Y N N 13.320 -11.855 -27.635 -2.839 0.947 0.017 C03 T02 3 T02 C04 C4 C 0 1 Y N N 14.291 -12.129 -28.771 -1.720 0.085 0.004 C04 T02 4 T02 C06 C5 C 0 1 Y N N 13.763 -12.278 -30.041 -0.427 0.645 0.017 C06 T02 5 T02 C07 C6 C 0 1 Y N N 15.668 -12.282 -28.857 -1.566 -1.317 -0.022 C07 T02 6 T02 C09 C7 C 0 1 N N N 9.855 -11.809 -29.566 -1.043 4.269 0.083 C09 T02 7 T02 C10 C8 C 0 1 N N N 13.860 -11.664 -26.243 -4.216 0.411 0.005 C10 T02 8 T02 C11 C9 C 0 1 N N N 16.746 -12.212 -27.779 -2.686 -2.325 -0.043 C11 T02 9 T02 C13 C10 C 0 1 N N N 18.023 -12.878 -28.319 -2.721 -3.020 -1.405 C13 T02 10 T02 C14 C11 C 0 1 N N N 17.025 -10.739 -27.466 -2.457 -3.366 1.055 C14 T02 11 T02 C17 C12 C 0 1 Y N N 13.528 -13.364 -32.905 2.607 -1.267 0.677 C17 T02 12 T02 C18 C13 C 0 1 Y N N 13.563 -13.562 -34.392 3.985 -1.176 0.675 C18 T02 13 T02 C19 C14 C 0 1 Y N N 14.795 -13.095 -35.157 4.611 -0.140 0.004 C19 T02 14 T02 C21 C15 C 0 1 Y N N 15.999 -12.437 -34.499 3.858 0.807 -0.668 C21 T02 15 T02 C22 C16 C 0 1 Y N N 15.956 -12.249 -33.003 2.479 0.721 -0.670 C22 T02 16 T02 C23 C17 C 0 1 Y N N 14.727 -12.718 -32.250 1.849 -0.318 0.004 C23 T02 17 T02 N05 N1 N 0 1 Y N N 12.284 -12.179 -30.328 -0.270 1.960 0.046 N05 T02 18 T02 N08 N2 N 0 1 Y N N 15.965 -12.519 -30.137 -0.293 -1.596 -0.024 N08 T02 19 T02 N12 N3 N 0 1 Y N N 14.782 -12.512 -30.854 0.451 -0.411 -0.001 N12 T02 20 T02 O15 O1 O 0 1 N N N 14.497 -12.581 -25.669 -5.100 0.804 0.942 O15 T02 21 T02 O16 O2 O 0 1 N N N 13.644 -10.554 -25.688 -4.551 -0.383 -0.850 O16 T02 22 T02 CL CL1 CL 0 0 N N N 14.822 -13.335 -36.900 6.343 -0.028 0.005 CL T02 23 T02 H1 H1 H 0 1 N N N 11.194 -11.545 -27.063 -3.427 3.017 0.055 H1 T02 24 T02 H2 H2 H 0 1 N N N 9.698 -11.959 -30.644 -0.984 4.608 1.117 H2 T02 25 T02 H3 H3 H 0 1 N N N 9.305 -12.579 -29.005 -0.104 4.489 -0.425 H3 T02 26 T02 H4 H4 H 0 1 N N N 9.489 -10.813 -29.277 -1.859 4.786 -0.423 H4 T02 27 T02 H5 H5 H 0 1 N N N 16.407 -12.732 -26.871 -3.635 -1.817 0.130 H5 T02 28 T02 H6 H6 H 0 1 N N N 18.811 -12.836 -27.553 -1.773 -3.528 -1.579 H6 T02 29 T02 H7 H7 H 0 1 N N N 17.811 -13.928 -28.569 -3.532 -3.749 -1.421 H7 T02 30 T02 H8 H8 H 0 1 N N N 18.360 -12.347 -29.221 -2.885 -2.279 -2.188 H8 T02 31 T02 H9 H9 H 0 1 N N N 17.801 -10.669 -26.690 -1.508 -3.874 0.882 H9 T02 32 T02 H10 H10 H 0 1 N N N 17.372 -10.230 -28.377 -2.432 -2.870 2.026 H10 T02 33 T02 H11 H11 H 0 1 N N N 16.103 -10.260 -27.106 -3.267 -4.094 1.040 H11 T02 34 T02 H12 H12 H 0 1 N N N 12.673 -13.673 -32.322 2.119 -2.078 1.197 H12 T02 35 T02 H13 H13 H 0 1 N N N 12.734 -14.025 -34.908 4.575 -1.914 1.198 H13 T02 36 T02 H14 H14 H 0 1 N N N 16.851 -12.117 -35.080 4.348 1.615 -1.191 H14 T02 37 T02 H15 H15 H 0 1 N N N 16.782 -11.791 -32.480 1.892 1.460 -1.193 H15 T02 38 T02 H16 H16 H 0 1 N N N 14.760 -12.291 -24.804 -5.989 0.426 0.893 H16 T02 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 T02 CL C19 SING N N 1 T02 C19 C21 DOUB Y N 2 T02 C19 C18 SING Y N 3 T02 C21 C22 SING Y N 4 T02 C18 C17 DOUB Y N 5 T02 C22 C23 DOUB Y N 6 T02 C17 C23 SING Y N 7 T02 C23 N12 SING N N 8 T02 N12 N08 SING Y N 9 T02 N12 C06 SING Y N 10 T02 N05 C06 DOUB Y N 11 T02 N05 C01 SING Y N 12 T02 N08 C07 DOUB Y N 13 T02 C06 C04 SING Y N 14 T02 C09 C01 SING N N 15 T02 C01 C02 DOUB Y N 16 T02 C07 C04 SING Y N 17 T02 C07 C11 SING N N 18 T02 C04 C03 DOUB Y N 19 T02 C13 C11 SING N N 20 T02 C02 C03 SING Y N 21 T02 C11 C14 SING N N 22 T02 C03 C10 SING N N 23 T02 C10 O16 DOUB N N 24 T02 C10 O15 SING N N 25 T02 C02 H1 SING N N 26 T02 C09 H2 SING N N 27 T02 C09 H3 SING N N 28 T02 C09 H4 SING N N 29 T02 C11 H5 SING N N 30 T02 C13 H6 SING N N 31 T02 C13 H7 SING N N 32 T02 C13 H8 SING N N 33 T02 C14 H9 SING N N 34 T02 C14 H10 SING N N 35 T02 C14 H11 SING N N 36 T02 C17 H12 SING N N 37 T02 C18 H13 SING N N 38 T02 C21 H14 SING N N 39 T02 C22 H15 SING N N 40 T02 O15 H16 SING N N 41 # # 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 T02 InChI InChI 1.03 "InChI=1S/C17H16ClN3O2/c1-9(2)15-14-13(17(22)23)8-10(3)19-16(14)21(20-15)12-6-4-11(18)5-7-12/h4-9H,1-3H3,(H,22,23)" T02 InChIKey InChI 1.03 LRMOBVZLNQXLBI-UHFFFAOYSA-N T02 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1nn(c2ccc(Cl)cc2)c3nc(C)cc(C(O)=O)c13" T02 SMILES CACTVS 3.385 "CC(C)c1nn(c2ccc(Cl)cc2)c3nc(C)cc(C(O)=O)c13" T02 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2c(nn(c2n1)c3ccc(cc3)Cl)C(C)C)C(=O)O" T02 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2c(nn(c2n1)c3ccc(cc3)Cl)C(C)C)C(=O)O" # _pdbx_chem_comp_identifier.comp_id T02 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T02 "Create component" 2019-09-25 PDBJ T02 "Initial release" 2020-05-20 RCSB ##