data_3T9 # _chem_comp.id 3T9 _chem_comp.name "2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-11 _chem_comp.pdbx_modified_date 2011-10-07 _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 317.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3T9 _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 3T9I _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 3T9 N1 N1 N 0 1 Y N N -22.753 38.329 -0.627 2.807 2.142 -0.074 N1 3T9 1 3T9 C2 C2 C 0 1 Y N N -22.059 36.365 0.143 1.750 0.199 -0.004 C2 3T9 2 3T9 C3 C3 C 0 1 Y N N -22.229 36.271 -1.219 0.759 1.285 -0.016 C3 3T9 3 3T9 C4 C4 C 0 1 Y N N -22.376 37.682 0.507 3.005 0.808 -0.037 C4 3T9 4 3T9 N5 N5 N 0 1 Y N N -22.657 37.448 -1.717 1.436 2.419 -0.061 N5 3T9 5 3T9 N6 N6 N 0 1 Y N N -21.992 35.135 -1.914 -0.546 0.976 0.011 N6 3T9 6 3T9 C7 C7 C 0 1 Y N N -21.552 34.035 -1.262 -0.949 -0.277 0.047 C7 3T9 7 3T9 C8 C8 C 0 1 Y N N -21.614 35.245 0.848 1.295 -1.133 0.041 C8 3T9 8 3T9 C9 C9 C 0 1 Y N N -21.329 32.794 -2.064 -2.404 -0.561 0.075 C9 3T9 9 3T9 C10 C10 C 0 1 Y N N -22.197 32.554 -3.125 -3.321 0.483 -0.049 C10 3T9 10 3T9 C11 C11 C 0 1 Y N N -22.070 31.413 -3.907 -4.677 0.214 -0.023 C11 3T9 11 3T9 C12 C12 C 0 1 Y N N -21.071 30.501 -3.624 -5.124 -1.097 0.126 C12 3T9 12 3T9 C13 C13 C 0 1 Y N N -22.397 38.308 1.865 4.311 0.120 -0.032 C13 3T9 13 3T9 C14 C14 C 0 1 Y N N -21.369 34.069 0.128 -0.049 -1.355 0.060 C14 3T9 14 3T9 C15 C15 C 0 1 Y N N -20.333 31.869 -1.771 -2.857 -1.872 0.218 C15 3T9 15 3T9 C16 C16 C 0 1 Y N N -20.202 30.723 -2.553 -4.211 -2.134 0.249 C16 3T9 16 3T9 O17 O17 O 0 1 N N N -22.922 31.175 -4.958 -5.574 1.229 -0.143 O17 3T9 17 3T9 O18 O18 O 0 1 N N N -20.962 29.387 -4.405 -6.457 -1.360 0.151 O18 3T9 18 3T9 C19 C19 C 0 1 Y N N -22.366 39.696 1.993 5.340 0.572 0.797 C19 3T9 19 3T9 C20 C20 C 0 1 Y N N -22.487 37.521 3.009 4.521 -0.991 -0.852 C20 3T9 20 3T9 C21 C21 C 0 1 N N N -24.021 32.045 -5.227 -5.045 2.548 -0.293 C21 3T9 21 3T9 C22 C22 C 0 1 Y N N -22.526 38.117 4.271 5.744 -1.630 -0.842 C22 3T9 22 3T9 C23 C23 C 0 1 Y N N -22.403 40.293 3.256 6.557 -0.076 0.797 C23 3T9 23 3T9 C24 C24 C 0 1 Y N N -22.483 39.505 4.398 6.760 -1.172 -0.022 C24 3T9 24 3T9 H8 H8 H 0 1 N N N -21.463 35.284 1.917 1.993 -1.957 0.058 H8 3T9 25 3T9 H10 H10 H 0 1 N N N -22.980 33.265 -3.343 -2.973 1.498 -0.164 H10 3T9 26 3T9 H14 H14 H 0 1 N N N -21.037 33.182 0.647 -0.424 -2.367 0.091 H14 3T9 27 3T9 H15 H15 H 0 1 N N N -19.664 32.038 -0.941 -2.148 -2.681 0.310 H15 3T9 28 3T9 H16 H16 H 0 1 N N N -19.427 30.005 -2.331 -4.561 -3.149 0.364 H16 3T9 29 3T9 HO18 HO18 H 0 0 N N N -20.238 28.854 -4.098 -6.840 -1.537 -0.719 HO18 3T9 30 3T9 H19 H19 H 0 1 N N N -22.313 40.315 1.109 5.182 1.428 1.437 H19 3T9 31 3T9 H20 H20 H 0 1 N N N -22.527 36.445 2.920 3.728 -1.350 -1.492 H20 3T9 32 3T9 H21 H21 H 0 1 N N N -24.573 31.678 -6.105 -4.430 2.593 -1.191 H21 3T9 33 3T9 H21A H21A H 0 0 N N N -24.692 32.069 -4.355 -5.865 3.261 -0.377 H21A 3T9 34 3T9 H21B H21B H 0 0 N N N -23.645 33.059 -5.428 -4.436 2.796 0.577 H21B 3T9 35 3T9 H22 H22 H 0 1 N N N -22.590 37.499 5.154 5.908 -2.489 -1.475 H22 3T9 36 3T9 H23 H23 H 0 1 N N N -22.369 41.369 3.345 7.353 0.273 1.438 H23 3T9 37 3T9 H24 H24 H 0 1 N N N -22.512 39.964 5.375 7.715 -1.676 -0.019 H24 3T9 38 3T9 HN1 HN1 H 0 1 N N N -23.052 39.282 -0.678 3.510 2.809 -0.102 HN1 3T9 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 3T9 N5 N1 SING Y N 1 3T9 N1 C4 SING Y N 2 3T9 C3 C2 SING Y N 3 3T9 C2 C4 DOUB Y N 4 3T9 C2 C8 SING Y N 5 3T9 N6 C3 SING Y N 6 3T9 N5 C3 DOUB Y N 7 3T9 C4 C13 SING N N 8 3T9 N6 C7 DOUB Y N 9 3T9 C9 C7 SING N N 10 3T9 C7 C14 SING Y N 11 3T9 C14 C8 DOUB Y N 12 3T9 C8 H8 SING N N 13 3T9 C10 C9 DOUB Y N 14 3T9 C9 C15 SING Y N 15 3T9 C11 C10 SING Y N 16 3T9 C10 H10 SING N N 17 3T9 O17 C11 SING N N 18 3T9 C11 C12 DOUB Y N 19 3T9 O18 C12 SING N N 20 3T9 C12 C16 SING Y N 21 3T9 C13 C19 DOUB Y N 22 3T9 C13 C20 SING Y N 23 3T9 C14 H14 SING N N 24 3T9 C16 C15 DOUB Y N 25 3T9 C15 H15 SING N N 26 3T9 C16 H16 SING N N 27 3T9 C21 O17 SING N N 28 3T9 O18 HO18 SING N N 29 3T9 C19 C23 SING Y N 30 3T9 C19 H19 SING N N 31 3T9 C20 C22 DOUB Y N 32 3T9 C20 H20 SING N N 33 3T9 C21 H21 SING N N 34 3T9 C21 H21A SING N N 35 3T9 C21 H21B SING N N 36 3T9 C22 C24 SING Y N 37 3T9 C22 H22 SING N N 38 3T9 C23 C24 DOUB Y N 39 3T9 C23 H23 SING N N 40 3T9 C24 H24 SING N N 41 3T9 N1 HN1 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 3T9 SMILES ACDLabs 12.01 "n2c(ccc3c(c1ccccc1)nnc23)c4ccc(O)c(OC)c4" 3T9 InChI InChI 1.03 "InChI=1S/C19H15N3O2/c1-24-17-11-13(7-10-16(17)23)15-9-8-14-18(21-22-19(14)20-15)12-5-3-2-4-6-12/h2-11,23H,1H3,(H,20,21,22)" 3T9 InChIKey InChI 1.03 CCYHSISZPCXEEF-UHFFFAOYSA-N 3T9 SMILES_CANONICAL CACTVS 3.370 "COc1cc(ccc1O)c2ccc3c([nH]nc3n2)c4ccccc4" 3T9 SMILES CACTVS 3.370 "COc1cc(ccc1O)c2ccc3c([nH]nc3n2)c4ccccc4" 3T9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "COc1cc(ccc1O)c2ccc3c([nH]nc3n2)c4ccccc4" 3T9 SMILES "OpenEye OEToolkits" 1.7.2 "COc1cc(ccc1O)c2ccc3c([nH]nc3n2)c4ccccc4" # 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 3T9 "SYSTEMATIC NAME" ACDLabs 12.01 "2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenol" 3T9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3T9 "Create component" 2011-08-11 RCSB #