data_1GM
# 
_chem_comp.id                                    1GM 
_chem_comp.name                                  "4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 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                        322.282 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1GM 
_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        4IU7 
_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 
1GM C01 C01 C 0 1 N N N 22.479 14.785 4.829 -1.056 3.416  -0.866 C01 1GM 1  
1GM C02 C02 C 0 1 N N N 21.019 15.148 5.089 -0.834 2.695  0.465  C02 1GM 2  
1GM N01 N01 N 0 1 Y N N 20.204 13.974 5.514 -0.111 1.443  0.227  N01 1GM 3  
1GM N02 N02 N 0 1 Y N N 20.389 13.444 6.508 1.282  1.306  0.230  N02 1GM 4  
1GM C03 C03 C 0 1 Y N N 19.574 12.410 6.741 1.598  0.047  -0.018 C03 1GM 5  
1GM C04 C04 C 0 1 Y N N 19.458 11.524 7.783 2.812  -0.663 -0.135 C04 1GM 6  
1GM C05 C05 C 0 1 N N N 20.313 11.598 8.914 4.128  0.050  0.038  C05 1GM 7  
1GM F01 F01 F 0 1 N N N 21.536 11.170 8.577 4.190  0.611  1.319  F01 1GM 8  
1GM F02 F02 F 0 1 N N N 20.421 12.847 9.388 5.177  -0.861 -0.123 F02 1GM 9  
1GM F03 F03 F 0 1 N N N 19.918 10.854 9.967 4.239  1.064  -0.920 F03 1GM 10 
1GM C06 C06 C 0 1 Y N N 18.452 10.524 7.689 2.787  -1.993 -0.404 C06 1GM 11 
1GM C07 C07 C 0 1 Y N N 17.619 10.468 6.560 1.587  -2.686 -0.571 C07 1GM 12 
1GM C08 C08 C 0 1 Y N N 17.804 11.414 5.534 0.384  -2.063 -0.471 C08 1GM 13 
1GM C09 C09 C 0 1 Y N N 18.775 12.354 5.656 0.336  -0.686 -0.193 C09 1GM 14 
1GM C10 C10 C 0 1 Y N N 19.192 13.359 4.880 -0.688 0.249  -0.021 C10 1GM 15 
1GM C11 C11 C 0 1 Y N N 18.672 13.693 3.680 -2.136 -0.020 -0.099 C11 1GM 16 
1GM C12 C12 C 0 1 Y N N 17.284 13.962 3.602 -2.804 0.088  -1.321 C12 1GM 17 
1GM C13 C13 C 0 1 Y N N 16.729 14.309 2.353 -4.157 -0.164 -1.390 C13 1GM 18 
1GM C14 C14 C 0 1 Y N N 17.541 14.391 1.202 -4.860 -0.526 -0.247 C14 1GM 19 
1GM O01 O01 O 0 1 N N N 16.989 14.728 0.013 -6.195 -0.769 -0.321 O01 1GM 20 
1GM C15 C15 C 0 1 Y N N 18.924 14.123 1.281 -4.205 -0.637 0.971  C15 1GM 21 
1GM C16 C16 C 0 1 Y N N 19.480 13.774 2.520 -2.846 -0.391 1.052  C16 1GM 22 
1GM O02 O02 O 0 1 N N N 20.807 13.513 2.615 -2.203 -0.498 2.244  O02 1GM 23 
1GM H1  H1  H 0 1 N N N 23.032 15.684 4.520 -0.092 3.635  -1.326 H1  1GM 24 
1GM H2  H2  H 0 1 N N N 22.925 14.379 5.749 -1.639 2.780  -1.531 H2  1GM 25 
1GM H3  H3  H 0 1 N N N 22.532 14.030 4.031 -1.594 4.347  -0.689 H3  1GM 26 
1GM H4  H4  H 0 1 N N N 20.981 15.909 5.882 -0.250 3.331  1.130  H4  1GM 27 
1GM H5  H5  H 0 1 N N N 20.588 15.560 4.164 -1.798 2.476  0.924  H5  1GM 28 
1GM H6  H6  H 0 1 N N N 18.328 9.807  8.487 3.720  -2.529 -0.492 H6  1GM 29 
1GM H7  H7  H 0 1 N N N 16.851 9.713  6.480 1.615  -3.744 -0.784 H7  1GM 30 
1GM H8  H8  H 0 1 N N N 17.177 11.392 4.655 -0.531 -2.623 -0.604 H8  1GM 31 
1GM H9  H9  H 0 1 N N N 16.662 13.903 4.483 -2.261 0.370  -2.211 H9  1GM 32 
1GM H10 H10 H 0 1 N N N 15.671 14.514 2.277 -4.673 -0.080 -2.335 H10 1GM 33 
1GM H11 H11 H 0 1 N N N 16.057 14.875 0.126 -6.745 0.013  -0.178 H11 1GM 34 
1GM H12 H12 H 0 1 N N N 19.545 14.186 0.400 -4.756 -0.918 1.857  H12 1GM 35 
1GM H13 H13 H 0 1 N N N 21.024 13.294 3.514 -1.853 -1.382 2.424  H13 1GM 36 
# 
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 
1GM O01 C14 SING N N 1  
1GM C14 C15 DOUB Y N 2  
1GM C14 C13 SING Y N 3  
1GM C15 C16 SING Y N 4  
1GM C13 C12 DOUB Y N 5  
1GM C16 O02 SING N N 6  
1GM C16 C11 DOUB Y N 7  
1GM C12 C11 SING Y N 8  
1GM C11 C10 SING N N 9  
1GM C01 C02 SING N N 10 
1GM C10 N01 SING Y N 11 
1GM C10 C09 DOUB Y N 12 
1GM C02 N01 SING N N 13 
1GM N01 N02 SING Y N 14 
1GM C08 C09 SING Y N 15 
1GM C08 C07 DOUB Y N 16 
1GM C09 C03 SING Y N 17 
1GM N02 C03 DOUB Y N 18 
1GM C07 C06 SING Y N 19 
1GM C03 C04 SING Y N 20 
1GM C06 C04 DOUB Y N 21 
1GM C04 C05 SING N N 22 
1GM F01 C05 SING N N 23 
1GM C05 F02 SING N N 24 
1GM C05 F03 SING N N 25 
1GM C01 H1  SING N N 26 
1GM C01 H2  SING N N 27 
1GM C01 H3  SING N N 28 
1GM C02 H4  SING N N 29 
1GM C02 H5  SING N N 30 
1GM C06 H6  SING N N 31 
1GM C07 H7  SING N N 32 
1GM C08 H8  SING N N 33 
1GM C12 H9  SING N N 34 
1GM C13 H10 SING N N 35 
1GM O01 H11 SING N N 36 
1GM C15 H12 SING N N 37 
1GM O02 H13 SING N N 38 
# 
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 
1GM SMILES           ACDLabs              12.01 "FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC"                                                                         
1GM InChI            InChI                1.03  "InChI=1S/C16H13F3N2O2/c1-2-21-15(10-7-6-9(22)8-13(10)23)11-4-3-5-12(14(11)20-21)16(17,18)19/h3-8,22-23H,2H2,1H3" 
1GM InChIKey         InChI                1.03  KBGLTSFNAOPVIO-UHFFFAOYSA-N                                                                                       
1GM SMILES_CANONICAL CACTVS               3.370 "CCn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O"                                                                           
1GM SMILES           CACTVS               3.370 "CCn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O"                                                                           
1GM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O"                                                                         
1GM SMILES           "OpenEye OEToolkits" 1.7.6 "CCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)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 
1GM "SYSTEMATIC NAME" ACDLabs              12.01 "4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol" 
1GM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-ethyl-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 
1GM "Create component" 2013-01-25 RCSB 
1GM "Initial release"  2013-03-27 RCSB 
# 
