data_HTJ # _chem_comp.id HTJ _chem_comp.name "6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 330.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HTJ _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 3O84 _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 HTJ C1 C1 C 0 1 Y N N -26.013 -6.711 15.770 5.254 -0.707 -0.991 C1 HTJ 1 HTJ C2 C2 C 0 1 Y N N -26.526 -6.618 14.470 4.571 -0.141 0.069 C2 HTJ 2 HTJ C3 C3 C 0 1 Y N N -25.657 -6.487 13.384 3.362 -0.694 0.466 C3 HTJ 3 HTJ C4 C4 C 0 1 Y N N -24.282 -6.454 13.665 2.885 -1.800 -0.222 C4 HTJ 4 HTJ C5 C5 C 0 1 Y N N -23.810 -6.547 14.980 3.625 -2.310 -1.272 C5 HTJ 5 HTJ N6 N6 N 0 1 Y N N -24.687 -6.663 15.997 4.770 -1.759 -1.622 N6 HTJ 6 HTJ C7 C7 C 0 1 N N N -26.186 -6.384 11.939 2.587 -0.108 1.617 C7 HTJ 7 HTJ N8 N8 N 0 1 Y N N -25.066 -5.858 11.155 1.667 0.916 1.115 N8 HTJ 8 HTJ C9 C9 C 0 1 Y N N -24.036 -6.494 10.596 0.376 0.705 0.703 C9 HTJ 9 HTJ C10 C10 C 0 1 Y N N -23.242 -5.484 10.076 -0.124 1.962 0.306 C10 HTJ 10 HTJ C11 C11 C 0 1 Y N N -23.816 -4.191 10.352 0.910 2.900 0.499 C11 HTJ 11 HTJ N12 N12 N 0 1 Y N N -24.956 -4.456 11.039 1.951 2.280 0.977 N12 HTJ 12 HTJ N13 N13 N 0 1 Y N N -23.734 -7.790 10.482 -0.389 -0.374 0.628 N13 HTJ 13 HTJ C14 C14 C 0 1 Y N N -22.623 -8.192 9.848 -1.634 -0.318 0.186 C14 HTJ 14 HTJ C15 C15 C 0 1 Y N N -21.767 -7.237 9.281 -2.208 0.888 -0.228 C15 HTJ 15 HTJ C16 C16 C 0 1 Y N N -22.076 -5.872 9.391 -1.453 2.054 -0.172 C16 HTJ 16 HTJ C18 C18 C 0 1 N N N -21.161 -4.839 8.788 -2.020 3.350 -0.599 C18 HTJ 17 HTJ O19 O19 O 0 1 N N N -20.333 -5.193 7.931 -1.344 4.358 -0.543 O19 HTJ 18 HTJ O20 O20 O 0 1 N N N -21.220 -3.642 9.153 -3.287 3.414 -1.051 O20 HTJ 19 HTJ C21 C21 C 0 1 Y N N -22.366 -9.656 9.773 -2.439 -1.562 0.126 C21 HTJ 20 HTJ C22 C22 C 0 1 Y N N -23.151 -10.525 10.545 -1.884 -2.774 0.534 C22 HTJ 21 HTJ C23 C23 C 0 1 Y N N -22.935 -11.905 10.488 -2.638 -3.929 0.477 C23 HTJ 22 HTJ C24 C24 C 0 1 Y N N -21.941 -12.424 9.656 -3.941 -3.885 0.015 C24 HTJ 23 HTJ C25 C25 C 0 1 Y N N -21.148 -11.567 8.888 -4.497 -2.685 -0.390 C25 HTJ 24 HTJ C26 C26 C 0 1 Y N N -21.368 -10.179 8.939 -3.755 -1.523 -0.332 C26 HTJ 25 HTJ H1 H1 H 0 1 N N N -26.691 -6.823 16.603 6.194 -0.279 -1.309 H1 HTJ 26 HTJ H2 H2 H 0 1 N N N -27.593 -6.648 14.307 4.972 0.720 0.582 H2 HTJ 27 HTJ H4 H4 H 0 1 N N N -23.576 -6.355 12.853 1.948 -2.256 0.060 H4 HTJ 28 HTJ H5 H5 H 0 1 N N N -22.749 -6.526 15.178 3.260 -3.172 -1.812 H5 HTJ 29 HTJ H7 H7 H 0 1 N N N -26.499 -7.370 11.564 2.019 -0.896 2.111 H7 HTJ 30 HTJ H7A H7A H 0 1 N N N -27.053 -5.709 11.886 3.278 0.343 2.329 H7A HTJ 31 HTJ H11 H11 H 0 1 N N N -23.425 -3.224 10.073 0.849 3.958 0.290 H11 HTJ 32 HTJ H15 H15 H 0 1 N N N -20.873 -7.550 8.762 -3.226 0.913 -0.586 H15 HTJ 33 HTJ HO20 HO20 H 0 0 N N N -20.569 -3.135 8.683 -3.614 4.284 -1.319 HO20 HTJ 34 HTJ H22 H22 H 0 1 N N N -23.924 -10.127 11.185 -0.867 -2.810 0.894 H22 HTJ 35 HTJ H23 H23 H 0 1 N N N -23.538 -12.570 11.088 -2.209 -4.869 0.792 H23 HTJ 36 HTJ H24 H24 H 0 1 N N N -21.784 -13.491 9.606 -4.528 -4.791 -0.028 H24 HTJ 37 HTJ H25 H25 H 0 1 N N N -20.369 -11.969 8.257 -5.515 -2.657 -0.749 H25 HTJ 38 HTJ H26 H26 H 0 1 N N N -20.767 -9.515 8.335 -4.190 -0.587 -0.649 H26 HTJ 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 HTJ C2 C1 DOUB Y N 1 HTJ C1 N6 SING Y N 2 HTJ C1 H1 SING N N 3 HTJ C3 C2 SING Y N 4 HTJ C2 H2 SING N N 5 HTJ C7 C3 SING N N 6 HTJ C3 C4 DOUB Y N 7 HTJ C4 C5 SING Y N 8 HTJ C4 H4 SING N N 9 HTJ C5 N6 DOUB Y N 10 HTJ C5 H5 SING N N 11 HTJ N8 C7 SING N N 12 HTJ C7 H7 SING N N 13 HTJ C7 H7A SING N N 14 HTJ C9 N8 SING Y N 15 HTJ N12 N8 SING Y N 16 HTJ C10 C9 DOUB Y N 17 HTJ N13 C9 SING Y N 18 HTJ C16 C10 SING Y N 19 HTJ C10 C11 SING Y N 20 HTJ C11 N12 DOUB Y N 21 HTJ C11 H11 SING N N 22 HTJ C14 N13 DOUB Y N 23 HTJ C15 C14 SING Y N 24 HTJ C21 C14 SING Y N 25 HTJ C15 C16 DOUB Y N 26 HTJ C15 H15 SING N N 27 HTJ C18 C16 SING N N 28 HTJ O19 C18 DOUB N N 29 HTJ C18 O20 SING N N 30 HTJ O20 HO20 SING N N 31 HTJ C26 C21 DOUB Y N 32 HTJ C21 C22 SING Y N 33 HTJ C23 C22 DOUB Y N 34 HTJ C22 H22 SING N N 35 HTJ C24 C23 SING Y N 36 HTJ C23 H23 SING N N 37 HTJ C25 C24 DOUB Y N 38 HTJ C24 H24 SING N N 39 HTJ C25 C26 SING Y N 40 HTJ C25 H25 SING N N 41 HTJ C26 H26 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 HTJ SMILES ACDLabs 12.01 "O=C(O)c1cc(nc2c1cnn2Cc3ccncc3)c4ccccc4" HTJ SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccccc4" HTJ SMILES CACTVS 3.370 "OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccccc4" HTJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2cc(c3cnn(c3n2)Cc4ccncc4)C(=O)O" HTJ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2cc(c3cnn(c3n2)Cc4ccncc4)C(=O)O" HTJ InChI InChI 1.03 "InChI=1S/C19H14N4O2/c24-19(25)15-10-17(14-4-2-1-3-5-14)22-18-16(15)11-21-23(18)12-13-6-8-20-9-7-13/h1-11H,12H2,(H,24,25)" HTJ InChIKey InChI 1.03 KCTGBSZXRNRGOD-UHFFFAOYSA-N # 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 HTJ "SYSTEMATIC NAME" ACDLabs 12.01 "6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid" HTJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-phenyl-1-(pyridin-4-ylmethyl)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 HTJ "Create component" 2010-08-03 RCSB HTJ "Modify aromatic_flag" 2011-06-04 RCSB HTJ "Modify descriptor" 2011-06-04 RCSB #