data_JJU
# 
_chem_comp.id                                    JJU 
_chem_comp.name                                  "2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H12 F3 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-29 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        359.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JJU 
_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        7ZJP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
JJU C1  C1  C 0 1 Y N N 17.105 35.942 -4.714  -3.795 -1.639 -0.042 C1  JJU 1  
JJU C2  C2  C 0 1 Y N N 16.841 36.467 -5.976  -2.593 -2.358 -0.055 C2  JJU 2  
JJU C3  C3  C 0 1 Y N N 16.507 37.801 -6.137  -1.395 -1.706 -0.038 C3  JJU 3  
JJU C7  C4  C 0 1 N N N 17.527 34.520 -4.570  -5.084 -2.353 -0.059 C7  JJU 4  
JJU C11 C5  C 0 1 Y N N 16.479 39.194 -2.813  -2.174 1.848  0.034  C11 JJU 5  
JJU C12 C6  C 0 1 Y N N 16.038 40.304 -3.586  -0.759 1.886  0.038  C12 JJU 6  
JJU C15 C7  C 0 1 Y N N 16.417 39.642 -1.520  -2.625 3.133  0.059  C15 JJU 7  
JJU C16 C8  C 0 1 N N N 15.882 41.851 -0.458  -1.580 5.408  0.108  C16 JJU 8  
JJU C19 C9  C 0 1 Y N N 13.812 42.169 -6.927  2.929  -0.844 1.074  C19 JJU 9  
JJU C20 C10 C 0 1 Y N N 14.442 42.202 -8.168  3.730  -0.512 -0.004 C20 JJU 10 
JJU C21 C11 C 0 1 Y N N 15.651 41.526 -8.318  3.199  0.181  -1.076 C21 JJU 11 
JJU C22 C12 C 0 1 Y N N 16.206 40.817 -7.265  1.866  0.543  -1.074 C22 JJU 12 
JJU C4  C13 C 0 1 Y N N 16.367 38.607 -5.010  -1.350 -0.313 -0.009 C4  JJU 13 
JJU C5  C14 C 0 1 Y N N 16.629 38.102 -3.729  -2.550 0.418  0.003  C5  JJU 14 
JJU C6  C15 C 0 1 Y N N 16.985 36.759 -3.588  -3.769 -0.244 -0.007 C6  JJU 15 
JJU O8  O1  O 0 1 N N N 18.115 34.240 -3.438  -5.107 -3.700 -0.092 O8  JJU 16 
JJU O9  O2  O 0 1 N N N 17.333 33.689 -5.450  -6.126 -1.728 -0.043 O9  JJU 17 
JJU N10 N1  N 0 1 Y N N 16.103 39.998 -4.950  -0.291 0.577  0.012  N10 JJU 18 
JJU N13 N2  N 0 1 Y N N 15.818 41.367 -2.841  -0.397 3.149  0.065  N13 JJU 19 
JJU N14 N3  N 0 1 Y N N 16.028 40.923 -1.571  -1.549 3.944  0.079  N14 JJU 20 
JJU C17 C16 C 0 1 Y N N 15.564 40.784 -6.028  1.059  0.212  0.007  C17 JJU 21 
JJU C18 C17 C 0 1 Y N N 14.352 41.448 -5.872  1.596  -0.484 1.083  C18 JJU 22 
JJU C23 C18 C 0 1 N N N 13.845 42.957 -9.313  5.184  -0.906 -0.009 C23 JJU 23 
JJU F24 F1  F 0 1 N N N 12.958 43.895 -8.936  5.323  -2.170 -0.594 F24 JJU 24 
JJU F25 F2  F 0 1 N N N 14.773 43.573 -10.017 5.919  0.031  -0.744 F25 JJU 25 
JJU F26 F3  F 0 1 N N N 13.130 42.169 -10.161 5.662  -0.945 1.305  F26 JJU 26 
JJU H1  H1  H 0 1 N N N 16.898 35.824 -6.842  -2.615 -3.438 -0.077 H1  JJU 27 
JJU H2  H2  H 0 1 N N N 16.357 38.211 -7.125  -0.475 -2.272 -0.048 H2  JJU 28 
JJU H3  H3  H 0 1 N N N 16.639 39.072 -0.630  -3.659 3.446  0.063  H3  JJU 29 
JJU H4  H4  H 0 1 N N N 15.603 42.844 -0.842  -1.586 5.792  -0.912 H4  JJU 30 
JJU H5  H5  H 0 1 N N N 15.097 41.487 0.222   -2.479 5.742  0.627  H5  JJU 31 
JJU H6  H6  H 0 1 N N N 16.835 41.923 0.087   -0.699 5.780  0.632  H6  JJU 32 
JJU H7  H7  H 0 1 N N N 12.890 42.712 -6.784  3.346  -1.388 1.908  H7  JJU 33 
JJU H8  H8  H 0 1 N N N 16.163 41.555 -9.269  3.827  0.439  -1.916 H8  JJU 34 
JJU H9  H9  H 0 1 N N N 17.138 40.289 -7.403  1.452  1.085  -1.912 H9  JJU 35 
JJU H10 H10 H 0 1 N N N 17.168 36.351 -2.605  -4.692 0.317  0.007  H10 JJU 36 
JJU H11 H11 H 0 1 N N N 18.353 33.320 -3.423  -5.976 -4.124 -0.102 H11 JJU 37 
JJU H12 H12 H 0 1 N N N 13.830 41.402 -4.928  0.970  -0.747 1.923  H12 JJU 38 
# 
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 
JJU F26 C23 SING N N 1  
JJU F25 C23 SING N N 2  
JJU C23 F24 SING N N 3  
JJU C23 C20 SING N N 4  
JJU C21 C20 DOUB Y N 5  
JJU C21 C22 SING Y N 6  
JJU C20 C19 SING Y N 7  
JJU C22 C17 DOUB Y N 8  
JJU C19 C18 DOUB Y N 9  
JJU C3  C2  DOUB Y N 10 
JJU C3  C4  SING Y N 11 
JJU C17 C18 SING Y N 12 
JJU C17 N10 SING N N 13 
JJU C2  C1  SING Y N 14 
JJU O9  C7  DOUB N N 15 
JJU C4  N10 SING Y N 16 
JJU C4  C5  DOUB Y N 17 
JJU N10 C12 SING Y N 18 
JJU C1  C7  SING N N 19 
JJU C1  C6  DOUB Y N 20 
JJU C7  O8  SING N N 21 
JJU C5  C6  SING Y N 22 
JJU C5  C11 SING Y N 23 
JJU C12 N13 DOUB Y N 24 
JJU C12 C11 SING Y N 25 
JJU N13 N14 SING Y N 26 
JJU C11 C15 DOUB Y N 27 
JJU N14 C15 SING Y N 28 
JJU N14 C16 SING N N 29 
JJU C2  H1  SING N N 30 
JJU C3  H2  SING N N 31 
JJU C15 H3  SING N N 32 
JJU C16 H4  SING N N 33 
JJU C16 H5  SING N N 34 
JJU C16 H6  SING N N 35 
JJU C19 H7  SING N N 36 
JJU C21 H8  SING N N 37 
JJU C22 H9  SING N N 38 
JJU C6  H10 SING N N 39 
JJU O8  H11 SING N N 40 
JJU C18 H12 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 
JJU InChI            InChI                1.06  "InChI=1S/C18H12F3N3O2/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22-23)12-5-3-11(4-6-12)18(19,20)21/h2-9H,1H3,(H,25,26)" 
JJU InChIKey         InChI                1.06  HUSMWXZHQVTDRU-UHFFFAOYSA-N                                                                                                   
JJU SMILES_CANONICAL CACTVS               3.385 "Cn1cc2c3cc(ccc3n(c4ccc(cc4)C(F)(F)F)c2n1)C(O)=O"                                                                             
JJU SMILES           CACTVS               3.385 "Cn1cc2c3cc(ccc3n(c4ccc(cc4)C(F)(F)F)c2n1)C(O)=O"                                                                             
JJU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc2c3cc(ccc3n(c2n1)c4ccc(cc4)C(F)(F)F)C(=O)O"                                                                             
JJU SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc2c3cc(ccc3n(c2n1)c4ccc(cc4)C(F)(F)F)C(=O)O"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           JJU 
_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        "2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-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 
JJU "Create component"  2022-04-29 PDBE 
JJU "Initial release"   2022-07-13 RCSB 
JJU "Modify descriptor" 2022-08-22 RCSB 
# 
