data_7GY # _chem_comp.id 7GY _chem_comp.name "6-(2-ethyl-4-hydroxyphenyl)-1H-indazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 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 2016-10-24 _chem_comp.pdbx_modified_date 2017-01-06 _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 281.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7GY _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 5TQ4 _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 7GY C4 C1 C 0 1 Y N N 16.494 -11.306 30.383 -4.183 -0.794 0.143 C4 7GY 1 7GY C7 C2 C 0 1 Y N N 14.675 -11.588 28.318 -2.700 1.394 -0.705 C7 7GY 2 7GY C6 C3 C 0 1 Y N N 14.474 -10.617 29.285 -4.077 1.445 -0.732 C6 7GY 3 7GY C9 C4 C 0 1 Y N N 15.983 -13.391 27.237 -0.573 0.185 -0.225 C9 7GY 4 7GY C13 C5 C 0 1 Y N N 15.204 -15.263 25.932 1.526 1.078 0.521 C13 7GY 5 7GY C8 C6 C 0 1 Y N N 15.794 -12.424 28.357 -2.055 0.243 -0.256 C8 7GY 6 7GY C18 C7 C 0 1 N N N 16.899 -16.357 22.753 4.752 -0.483 -0.446 C18 7GY 7 7GY C1 C8 C 0 1 N N N 17.672 -14.455 30.317 -1.650 -1.896 2.098 C1 7GY 8 7GY C2 C9 C 0 1 N N N 17.922 -13.179 29.544 -2.113 -2.099 0.654 C2 7GY 9 7GY C3 C10 C 0 1 Y N N 16.708 -12.287 29.415 -2.806 -0.853 0.168 C3 7GY 10 7GY C5 C11 C 0 1 Y N N 15.391 -10.469 30.314 -4.822 0.353 -0.309 C5 7GY 11 7GY C10 C12 C 0 1 Y N N 17.028 -13.233 26.320 0.098 -0.827 -0.921 C10 7GY 12 7GY C11 C13 C 0 1 Y N N 17.161 -14.064 25.218 1.461 -0.892 -0.902 C11 7GY 13 7GY C12 C14 C 0 1 Y N N 16.244 -15.090 25.001 2.189 0.054 -0.185 C12 7GY 14 7GY C14 C15 C 0 1 Y N N 15.071 -14.433 27.041 0.139 1.139 0.491 C14 7GY 15 7GY N15 N1 N 0 1 Y N N 14.460 -16.306 25.485 2.510 1.831 1.109 N15 7GY 16 7GY N16 N2 N 0 1 Y N N 14.949 -16.816 24.317 3.676 1.369 0.835 N16 7GY 17 7GY C17 C16 C 0 1 Y N N 16.040 -16.113 23.971 3.615 0.304 0.065 C17 7GY 18 7GY O19 O1 O 0 1 N N N 17.919 -15.683 22.560 4.553 -1.452 -1.153 O19 7GY 19 7GY N20 N3 N 0 1 N N N 16.527 -17.329 21.929 6.013 -0.128 -0.129 N20 7GY 20 7GY O21 O2 O 0 1 N N N 15.229 -9.479 31.243 -6.180 0.405 -0.338 O21 7GY 21 7GY H1 H1 H 0 1 N N N 17.196 -11.197 31.196 -4.765 -1.642 0.471 H1 7GY 22 7GY H2 H2 H 0 1 N N N 13.955 -11.701 27.521 -2.121 2.246 -1.030 H2 7GY 23 7GY H3 H3 H 0 1 N N N 13.605 -9.977 29.237 -4.578 2.337 -1.079 H3 7GY 24 7GY H4 H4 H 0 1 N N N 18.600 -15.043 30.364 -1.202 -2.817 2.470 H4 7GY 25 7GY H5 H5 H 0 1 N N N 17.343 -14.207 31.337 -0.913 -1.093 2.134 H5 7GY 26 7GY H6 H6 H 0 1 N N N 16.891 -15.042 29.812 -2.505 -1.631 2.720 H6 7GY 27 7GY H7 H7 H 0 1 N N N 18.262 -13.449 28.533 -1.249 -2.305 0.022 H7 7GY 28 7GY H8 H8 H 0 1 N N N 18.713 -12.613 30.058 -2.804 -2.941 0.610 H8 7GY 29 7GY H9 H9 H 0 1 N N N 17.749 -12.444 26.474 -0.467 -1.561 -1.477 H9 7GY 30 7GY H10 H10 H 0 1 N N N 17.977 -13.916 24.526 1.973 -1.675 -1.441 H10 7GY 31 7GY H11 H11 H 0 1 N N N 14.269 -14.593 27.746 -0.383 1.918 1.026 H11 7GY 32 7GY H12 H12 H 0 1 N N N 13.651 -16.659 25.955 2.346 2.615 1.657 H12 7GY 33 7GY H13 H13 H 0 1 N N N 17.077 -17.537 21.121 6.173 0.645 0.435 H13 7GY 34 7GY H14 H14 H 0 1 N N N 15.696 -17.853 22.117 6.762 -0.646 -0.465 H14 7GY 35 7GY H15 H15 H 0 1 N N N 15.939 -9.516 31.873 -6.568 0.099 -1.169 H15 7GY 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 7GY N20 C18 SING N N 1 7GY O19 C18 DOUB N N 2 7GY C18 C17 SING N N 3 7GY C17 N16 DOUB Y N 4 7GY C17 C12 SING Y N 5 7GY N16 N15 SING Y N 6 7GY C12 C11 DOUB Y N 7 7GY C12 C13 SING Y N 8 7GY C11 C10 SING Y N 9 7GY N15 C13 SING Y N 10 7GY C13 C14 DOUB Y N 11 7GY C10 C9 DOUB Y N 12 7GY C14 C9 SING Y N 13 7GY C9 C8 SING N N 14 7GY C7 C8 DOUB Y N 15 7GY C7 C6 SING Y N 16 7GY C8 C3 SING Y N 17 7GY C6 C5 DOUB Y N 18 7GY C3 C2 SING N N 19 7GY C3 C4 DOUB Y N 20 7GY C2 C1 SING N N 21 7GY C5 C4 SING Y N 22 7GY C5 O21 SING N N 23 7GY C4 H1 SING N N 24 7GY C7 H2 SING N N 25 7GY C6 H3 SING N N 26 7GY C1 H4 SING N N 27 7GY C1 H5 SING N N 28 7GY C1 H6 SING N N 29 7GY C2 H7 SING N N 30 7GY C2 H8 SING N N 31 7GY C10 H9 SING N N 32 7GY C11 H10 SING N N 33 7GY C14 H11 SING N N 34 7GY N15 H12 SING N N 35 7GY N20 H13 SING N N 36 7GY N20 H14 SING N N 37 7GY O21 H15 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 7GY SMILES ACDLabs 12.01 "c1c(c(ccc1O)c2ccc3c(c2)nnc3C(=O)N)CC" 7GY InChI InChI 1.03 "InChI=1S/C16H15N3O2/c1-2-9-7-11(20)4-6-12(9)10-3-5-13-14(8-10)18-19-15(13)16(17)21/h3-8,20H,2H2,1H3,(H2,17,21)(H,18,19)" 7GY InChIKey InChI 1.03 MSKMVINDTCVTEK-UHFFFAOYSA-N 7GY SMILES_CANONICAL CACTVS 3.385 "CCc1cc(O)ccc1c2ccc3c([nH]nc3C(N)=O)c2" 7GY SMILES CACTVS 3.385 "CCc1cc(O)ccc1c2ccc3c([nH]nc3C(N)=O)c2" 7GY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1cc(ccc1c2ccc3c(c2)[nH]nc3C(=O)N)O" 7GY SMILES "OpenEye OEToolkits" 2.0.6 "CCc1cc(ccc1c2ccc3c(c2)[nH]nc3C(=O)N)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 7GY "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2-ethyl-4-hydroxyphenyl)-1H-indazole-3-carboxamide" 7GY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(2-ethyl-4-oxidanyl-phenyl)-1~{H}-indazole-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7GY "Create component" 2016-10-24 RCSB 7GY "Initial release" 2017-01-11 RCSB #