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 #