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 
# 
