data_1O5 # _chem_comp.id 1O5 _chem_comp.name "5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-21 _chem_comp.pdbx_modified_date 2013-06-21 _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 411.477 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1O5 _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 3W1F _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 1O5 O3 O3 O 0 1 N N N -0.238 -36.067 -4.477 5.565 -1.733 1.175 O3 1O5 1 1O5 S S S 0 1 N N N -1.154 -35.186 -5.157 5.795 -0.436 0.643 S 1O5 2 1O5 O2 O2 O 0 1 N N N -0.842 -33.790 -4.889 6.287 0.647 1.421 O2 1O5 3 1O5 N3 N3 N 0 1 N N N -2.660 -35.395 -4.632 6.853 -0.627 -0.615 N3 1O5 4 1O5 C12 C12 C 0 1 Y N N -1.042 -35.598 -6.709 4.262 0.100 -0.041 C12 1O5 5 1O5 C11 C11 C 0 1 Y N N -0.602 -34.624 -7.593 3.148 -0.709 0.048 C11 1O5 6 1O5 C13 C13 C 0 1 Y N N -1.367 -36.970 -7.239 4.176 1.333 -0.662 C13 1O5 7 1O5 C14 C14 C 0 1 N N N -1.850 -38.101 -6.382 5.395 2.215 -0.751 C14 1O5 8 1O5 C15 C15 C 0 1 Y N N -1.222 -37.214 -8.598 2.977 1.760 -1.202 C15 1O5 9 1O5 C16 C16 C 0 1 Y N N -0.779 -36.181 -9.426 1.857 0.957 -1.123 C16 1O5 10 1O5 C10 C10 C 0 1 Y N N -0.474 -34.908 -8.936 1.936 -0.284 -0.494 C10 1O5 11 1O5 C7 C7 C 0 1 Y N N 0.011 -33.812 -9.821 0.737 -1.151 -0.407 C7 1O5 12 1O5 N2 N2 N 0 1 Y N N -0.188 -32.477 -9.651 0.722 -2.461 -0.466 N2 1O5 13 1O5 N1 N1 N 0 1 Y N N 0.439 -31.753 -10.678 -0.590 -2.930 -0.348 N1 1O5 14 1O5 C8 C8 C 0 1 Y N N 0.829 -33.951 -11.036 -0.648 -0.700 -0.231 C8 1O5 15 1O5 C9 C9 C 0 1 Y N N 1.327 -35.065 -11.688 -1.245 0.558 -0.105 C9 1O5 16 1O5 C3 C3 C 0 1 Y N N 2.064 -34.872 -12.852 -2.599 0.658 0.050 C3 1O5 17 1O5 O1 O1 O 0 1 N N N 2.572 -35.942 -13.535 -3.177 1.883 0.172 O1 1O5 18 1O5 C2 C2 C 0 1 N N N 2.334 -37.280 -13.113 -2.309 3.017 0.129 C2 1O5 19 1O5 C1 C1 C 0 1 N N N 3.408 -38.129 -13.753 -3.134 4.297 0.281 C1 1O5 20 1O5 C6 C6 C 0 1 Y N N 1.052 -32.581 -11.533 -1.441 -1.862 -0.207 C6 1O5 21 1O5 C5 C5 C 0 1 Y N N 1.787 -32.390 -12.694 -2.819 -1.750 -0.050 C5 1O5 22 1O5 C4 C4 C 0 1 Y N N 2.315 -33.488 -13.357 -3.396 -0.497 0.085 C4 1O5 23 1O5 C17 C17 C 0 1 Y N N 3.091 -33.287 -14.613 -4.866 -0.375 0.254 C17 1O5 24 1O5 C20 C20 C 0 1 Y N N 4.129 -34.086 -15.082 -5.530 0.381 1.240 C20 1O5 25 1O5 N5 N5 N 0 1 Y N N 4.544 -33.584 -16.260 -6.817 0.238 1.062 N5 1O5 26 1O5 N4 N4 N 0 1 Y N N 3.727 -32.477 -16.516 -7.024 -0.607 -0.035 N4 1O5 27 1O5 C19 C19 C 0 1 N N N 4.010 -31.759 -17.781 -8.325 -1.022 -0.566 C19 1O5 28 1O5 C18 C18 C 0 1 Y N N 2.850 -32.284 -15.543 -5.819 -0.969 -0.521 C18 1O5 29 1O5 H1 H1 H 0 1 N N N -2.716 -35.136 -3.668 6.921 -1.483 -1.067 H1 1O5 30 1O5 H2 H2 H 0 1 N N N -3.282 -34.824 -5.167 7.406 0.117 -0.902 H2 1O5 31 1O5 H3 H3 H 0 1 N N N -0.358 -33.638 -7.227 3.215 -1.670 0.536 H3 1O5 32 1O5 H4 H4 H 0 1 N N N -0.988 -38.675 -6.012 5.938 1.993 -1.669 H4 1O5 33 1O5 H5 H5 H 0 1 N N N -2.416 -37.699 -5.529 5.088 3.261 -0.754 H5 1O5 34 1O5 H6 H6 H 0 1 N N N -2.501 -38.759 -6.976 6.042 2.029 0.107 H6 1O5 35 1O5 H7 H7 H 0 1 N N N -1.448 -38.187 -9.008 2.916 2.724 -1.686 H7 1O5 36 1O5 H8 H8 H 0 1 N N N -0.668 -36.372 -10.483 0.921 1.292 -1.545 H8 1O5 37 1O5 H10 H10 H 0 1 N N N 1.148 -36.058 -11.303 -0.637 1.451 -0.131 H10 1O5 38 1O5 H11 H11 H 0 1 N N N 1.339 -37.612 -13.445 -1.586 2.953 0.942 H11 1O5 39 1O5 H12 H12 H 0 1 N N N 2.397 -37.350 -12.017 -1.783 3.035 -0.826 H12 1O5 40 1O5 H13 H13 H 0 1 N N N 3.270 -39.180 -13.458 -3.858 4.361 -0.532 H13 1O5 41 1O5 H14 H14 H 0 1 N N N 3.339 -38.044 -14.848 -3.661 4.278 1.235 H14 1O5 42 1O5 H15 H15 H 0 1 N N N 4.397 -37.782 -13.420 -2.472 5.162 0.248 H15 1O5 43 1O5 H16 H16 H 0 1 N N N 1.947 -31.394 -13.079 -3.437 -2.636 -0.031 H16 1O5 44 1O5 H17 H17 H 0 1 N N N 4.532 -34.957 -14.587 -5.058 0.974 2.009 H17 1O5 45 1O5 H18 H18 H 0 1 N N N 4.844 -32.251 -18.304 -8.651 -0.310 -1.324 H18 1O5 46 1O5 H19 H19 H 0 1 N N N 3.115 -31.776 -18.420 -8.236 -2.012 -1.012 H19 1O5 47 1O5 H20 H20 H 0 1 N N N 4.281 -30.717 -17.558 -9.055 -1.051 0.242 H20 1O5 48 1O5 H21 H21 H 0 1 N N N 2.102 -31.507 -15.485 -5.641 -1.617 -1.366 H21 1O5 49 1O5 H9 H9 H 0 1 N N N 0.429 -30.756 -10.759 -0.857 -3.863 -0.364 H9 1O5 50 # 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 1O5 C19 N4 SING N N 1 1O5 N4 N5 SING Y N 2 1O5 N4 C18 SING Y N 3 1O5 N5 C20 DOUB Y N 4 1O5 C18 C17 DOUB Y N 5 1O5 C20 C17 SING Y N 6 1O5 C17 C4 SING N N 7 1O5 C1 C2 SING N N 8 1O5 O1 C2 SING N N 9 1O5 O1 C3 SING N N 10 1O5 C4 C3 SING Y N 11 1O5 C4 C5 DOUB Y N 12 1O5 C3 C9 DOUB Y N 13 1O5 C5 C6 SING Y N 14 1O5 C9 C8 SING Y N 15 1O5 C6 C8 DOUB Y N 16 1O5 C6 N1 SING Y N 17 1O5 C8 C7 SING Y N 18 1O5 N1 N2 SING Y N 19 1O5 C7 N2 DOUB Y N 20 1O5 C7 C10 SING N N 21 1O5 C16 C10 DOUB Y N 22 1O5 C16 C15 SING Y N 23 1O5 C10 C11 SING Y N 24 1O5 C15 C13 DOUB Y N 25 1O5 C11 C12 DOUB Y N 26 1O5 C13 C12 SING Y N 27 1O5 C13 C14 SING N N 28 1O5 C12 S SING N N 29 1O5 S O2 DOUB N N 30 1O5 S N3 SING N N 31 1O5 S O3 DOUB N N 32 1O5 N3 H1 SING N N 33 1O5 N3 H2 SING N N 34 1O5 C11 H3 SING N N 35 1O5 C14 H4 SING N N 36 1O5 C14 H5 SING N N 37 1O5 C14 H6 SING N N 38 1O5 C15 H7 SING N N 39 1O5 C16 H8 SING N N 40 1O5 C9 H10 SING N N 41 1O5 C2 H11 SING N N 42 1O5 C2 H12 SING N N 43 1O5 C1 H13 SING N N 44 1O5 C1 H14 SING N N 45 1O5 C1 H15 SING N N 46 1O5 C5 H16 SING N N 47 1O5 C20 H17 SING N N 48 1O5 C19 H18 SING N N 49 1O5 C19 H19 SING N N 50 1O5 C19 H20 SING N N 51 1O5 C18 H21 SING N N 52 1O5 N1 H9 SING N N 53 # 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 1O5 SMILES ACDLabs 12.01 "O=S(=O)(N)c4c(ccc(c2nnc1cc(c(OCC)cc12)c3cn(nc3)C)c4)C" 1O5 InChI InChI 1.03 "InChI=1S/C20H21N5O3S/c1-4-28-18-9-16-17(8-15(18)14-10-22-25(3)11-14)23-24-20(16)13-6-5-12(2)19(7-13)29(21,26)27/h5-11H,4H2,1-3H3,(H,23,24)(H2,21,26,27)" 1O5 InChIKey InChI 1.03 CITPEYUXGCJVRV-UHFFFAOYSA-N 1O5 SMILES_CANONICAL CACTVS 3.370 "CCOc1cc2c([nH]nc2c3ccc(C)c(c3)[S](N)(=O)=O)cc1c4cnn(C)c4" 1O5 SMILES CACTVS 3.370 "CCOc1cc2c([nH]nc2c3ccc(C)c(c3)[S](N)(=O)=O)cc1c4cnn(C)c4" 1O5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOc1cc2c(cc1c3cnn(c3)C)[nH]nc2c4ccc(c(c4)S(=O)(=O)N)C" 1O5 SMILES "OpenEye OEToolkits" 1.7.6 "CCOc1cc2c(cc1c3cnn(c3)C)[nH]nc2c4ccc(c(c4)S(=O)(=O)N)C" # 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 1O5 "SYSTEMATIC NAME" ACDLabs 12.01 "5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide" 1O5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[5-ethoxy-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-methyl-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1O5 "Create component" 2012-11-21 PDBJ 1O5 "Initial release" 2013-06-26 RCSB #