data_1GJ
# 
_chem_comp.id                                    1GJ 
_chem_comp.name                                  "4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H15 F3 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-01-25 
_chem_comp.pdbx_modified_date                    2013-03-22 
_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                        384.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1GJ 
_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        4IVW 
_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 
1GJ O01 O01 O 0 1 N N N 17.167 -0.658 -0.249 5.589  -2.621 0.098  O01 1GJ 1  
1GJ C02 C02 C 0 1 Y N N 17.633 -1.033 1.056  4.314  -2.158 0.166  C02 1GJ 2  
1GJ C03 C03 C 0 1 Y N N 16.699 -1.142 2.133  3.499  -2.528 1.229  C03 1GJ 3  
1GJ C04 C04 C 0 1 Y N N 17.189 -1.531 3.468  2.204  -2.063 1.304  C04 1GJ 4  
1GJ C05 C05 C 0 1 Y N N 18.621 -1.803 3.658  1.708  -1.215 0.310  C05 1GJ 5  
1GJ C06 C06 C 0 1 Y N N 19.114 -2.185 5.029  0.323  -0.715 0.388  C06 1GJ 6  
1GJ C07 C07 C 0 1 Y N N 18.632 -3.318 5.881  -0.809 -1.332 -0.149 C07 1GJ 7  
1GJ C08 C08 C 0 1 Y N N 17.571 -4.405 5.710  -1.043 -2.512 -0.876 C08 1GJ 8  
1GJ C09 C09 C 0 1 Y N N 17.361 -5.387 6.786  -2.309 -2.826 -1.257 C09 1GJ 9  
1GJ C10 C10 C 0 1 Y N N 18.160 -5.305 8.034  -3.393 -2.003 -0.945 C10 1GJ 10 
1GJ C11 C11 C 0 1 Y N N 19.208 -4.220 8.177  -3.237 -0.850 -0.246 C11 1GJ 11 
1GJ C12 C12 C 0 1 N N N 20.133 -4.019 9.477  -4.432 0.011  0.072  C12 1GJ 12 
1GJ F13 F13 F 0 1 N N N 19.989 -2.696 9.903  -5.586 -0.580 -0.453 F13 1GJ 13 
1GJ F14 F14 F 0 1 N N N 21.475 -4.219 9.123  -4.561 0.135  1.460  F14 1GJ 14 
1GJ F15 F15 F 0 1 N N N 19.740 -4.883 10.433 -4.258 1.278  -0.495 F15 1GJ 15 
1GJ C16 C16 C 0 1 Y N N 19.426 -3.242 7.118  -1.948 -0.463 0.181  C16 1GJ 16 
1GJ N17 N17 N 0 1 Y N N 20.346 -2.134 7.043  -1.467 0.565  0.857  N17 1GJ 17 
1GJ N18 N18 N 0 1 Y N N 20.135 -1.487 5.745  -0.082 0.420  0.995  N18 1GJ 18 
1GJ C19 C19 C 0 1 N N N 20.882 -0.295 5.253  0.797  1.362  1.692  C19 1GJ 19 
1GJ C20 C20 C 0 1 Y N N 22.445 -0.662 5.313  1.291  2.402  0.720  C20 1GJ 20 
1GJ C21 C21 C 0 1 Y N N 23.416 0.375  5.632  0.574  3.569  0.532  C21 1GJ 21 
1GJ C22 C22 C 0 1 Y N N 24.846 0.023  5.684  1.026  4.523  -0.360 C22 1GJ 22 
1GJ C23 C23 C 0 1 Y N N 25.276 -1.355 5.421  2.197  4.310  -1.065 C23 1GJ 23 
1GJ C24 C24 C 0 1 Y N N 24.296 -2.394 5.108  2.914  3.143  -0.877 C24 1GJ 24 
1GJ C25 C25 C 0 1 Y N N 22.870 -2.048 5.056  2.464  2.192  0.019  C25 1GJ 25 
1GJ C26 C26 C 0 1 Y N N 19.553 -1.692 2.597  2.533  -0.842 -0.761 C26 1GJ 26 
1GJ O27 O27 O 0 1 N N N 20.944 -1.962 2.818  2.058  -0.019 -1.731 O27 1GJ 27 
1GJ C28 C28 C 0 1 Y N N 19.064 -1.298 1.260  3.833  -1.312 -0.823 C28 1GJ 28 
1GJ H1  H1  H 0 1 N N N 16.227 -0.521 -0.223 6.237  -2.056 0.541  H1  1GJ 29 
1GJ H2  H2  H 0 1 N N N 15.650 -0.942 1.971  3.881  -3.183 1.998  H2  1GJ 30 
1GJ H3  H3  H 0 1 N N N 16.503 -1.615 4.298  1.573  -2.353 2.131  H3  1GJ 31 
1GJ H4  H4  H 0 1 N N N 16.980 -4.452 4.807  -0.222 -3.165 -1.131 H4  1GJ 32 
1GJ H5  H5  H 0 1 N N N 16.625 -6.168 6.667  -2.481 -3.734 -1.816 H5  1GJ 33 
1GJ H6  H6  H 0 1 N N N 17.996 -6.013 8.833  -4.382 -2.292 -1.268 H6  1GJ 34 
1GJ H7  H7  H 0 1 N N N 20.673 0.573  5.895  0.244  1.849  2.495  H7  1GJ 35 
1GJ H8  H8  H 0 1 N N N 20.587 -0.065 4.218  1.648  0.824  2.111  H8  1GJ 36 
1GJ H9  H9  H 0 1 N N N 23.093 1.387  5.828  -0.341 3.735  1.082  H9  1GJ 37 
1GJ H10 H10 H 0 1 N N N 25.579 0.781  5.916  0.466  5.434  -0.507 H10 1GJ 38 
1GJ H11 H11 H 0 1 N N N 26.326 -1.604 5.459  2.550  5.055  -1.762 H11 1GJ 39 
1GJ H12 H12 H 0 1 N N N 24.618 -3.407 4.917  3.828  2.977  -1.428 H12 1GJ 40 
1GJ H13 H13 H 0 1 N N N 22.136 -2.807 4.830  3.024  1.281  0.166  H13 1GJ 41 
1GJ H14 H14 H 0 1 N N N 21.080 -2.199 3.728  2.200  0.921  -1.553 H14 1GJ 42 
1GJ H15 H15 H 0 1 N N N 19.755 -1.205 0.436  4.472  -1.024 -1.645 H15 1GJ 43 
# 
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 
1GJ O01 C02 SING N N 1  
1GJ C02 C28 DOUB Y N 2  
1GJ C02 C03 SING Y N 3  
1GJ C28 C26 SING Y N 4  
1GJ C03 C04 DOUB Y N 5  
1GJ C26 O27 SING N N 6  
1GJ C26 C05 DOUB Y N 7  
1GJ C04 C05 SING Y N 8  
1GJ C05 C06 SING N N 9  
1GJ C06 N18 SING Y N 10 
1GJ C06 C07 DOUB Y N 11 
1GJ C25 C24 DOUB Y N 12 
1GJ C25 C20 SING Y N 13 
1GJ C24 C23 SING Y N 14 
1GJ C19 C20 SING N N 15 
1GJ C19 N18 SING N N 16 
1GJ C20 C21 DOUB Y N 17 
1GJ C23 C22 DOUB Y N 18 
1GJ C21 C22 SING Y N 19 
1GJ C08 C07 SING Y N 20 
1GJ C08 C09 DOUB Y N 21 
1GJ N18 N17 SING Y N 22 
1GJ C07 C16 SING Y N 23 
1GJ C09 C10 SING Y N 24 
1GJ N17 C16 DOUB Y N 25 
1GJ C16 C11 SING Y N 26 
1GJ C10 C11 DOUB Y N 27 
1GJ C11 C12 SING N N 28 
1GJ F14 C12 SING N N 29 
1GJ C12 F13 SING N N 30 
1GJ C12 F15 SING N N 31 
1GJ O01 H1  SING N N 32 
1GJ C03 H2  SING N N 33 
1GJ C04 H3  SING N N 34 
1GJ C08 H4  SING N N 35 
1GJ C09 H5  SING N N 36 
1GJ C10 H6  SING N N 37 
1GJ C19 H7  SING N N 38 
1GJ C19 H8  SING N N 39 
1GJ C21 H9  SING N N 40 
1GJ C22 H10 SING N N 41 
1GJ C23 H11 SING N N 42 
1GJ C24 H12 SING N N 43 
1GJ C25 H13 SING N N 44 
1GJ O27 H14 SING N N 45 
1GJ C28 H15 SING N N 46 
# 
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 
1GJ SMILES           ACDLabs              12.01 "FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)Cc4ccccc4"                                                                                  
1GJ InChI            InChI                1.03  "InChI=1S/C21H15F3N2O2/c22-21(23,24)17-8-4-7-16-19(17)25-26(12-13-5-2-1-3-6-13)20(16)15-10-9-14(27)11-18(15)28/h1-11,27-28H,12H2" 
1GJ InChIKey         InChI                1.03  HVRNTWAUEFENJE-UHFFFAOYSA-N                                                                                                       
1GJ SMILES_CANONICAL CACTVS               3.370 "Oc1ccc(c(O)c1)c2n(Cc3ccccc3)nc4c2cccc4C(F)(F)F"                                                                                  
1GJ SMILES           CACTVS               3.370 "Oc1ccc(c(O)c1)c2n(Cc3ccccc3)nc4c2cccc4C(F)(F)F"                                                                                  
1GJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cn2c(c3cccc(c3n2)C(F)(F)F)c4ccc(cc4O)O"                                                                                
1GJ SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cn2c(c3cccc(c3n2)C(F)(F)F)c4ccc(cc4O)O"                                                                                
# 
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 
1GJ "SYSTEMATIC NAME" ACDLabs              12.01 "4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol"     
1GJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-(phenylmethyl)-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1GJ "Create component" 2013-01-25 RCSB 
1GJ "Initial release"  2013-03-27 RCSB 
# 
