data_A27 # _chem_comp.id A27 _chem_comp.name "N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 371.432 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A27 _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 3LFN _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 A27 C1 C1 C 0 1 Y N N 38.476 -6.967 27.665 -2.249 -3.834 -0.692 C1 A27 1 A27 C2 C2 C 0 1 Y N N 38.767 -7.859 26.615 -1.439 -2.719 -0.762 C2 A27 2 A27 C3 C3 C 0 1 Y N N 39.074 -7.382 25.328 -1.667 -1.641 0.091 C3 A27 3 A27 C4 C4 C 0 1 Y N N 39.128 -5.994 25.115 -2.713 -1.696 1.011 C4 A27 4 A27 C5 C5 C 0 1 Y N N 38.847 -5.104 26.155 -3.516 -2.816 1.072 C5 A27 5 A27 C6 C6 C 0 1 Y N N 38.516 -5.589 27.429 -3.288 -3.881 0.219 C6 A27 6 A27 C12 C12 C 0 1 Y N N 39.385 -8.255 24.270 -0.800 -0.440 0.021 C12 A27 7 A27 C13 C13 C 0 1 Y N N 38.643 -8.333 23.063 -1.380 0.843 -0.062 C13 A27 8 A27 C14 C14 C 0 1 Y N N 39.084 -9.183 22.043 -0.575 1.970 -0.127 C14 A27 9 A27 C15 C15 C 0 1 Y N N 40.234 -9.955 22.196 0.809 1.836 -0.112 C15 A27 10 A27 C16 C16 C 0 1 Y N N 40.974 -9.877 23.369 1.390 0.554 -0.029 C16 A27 11 A27 C17 C17 C 0 1 Y N N 40.543 -9.036 24.400 0.577 -0.580 0.043 C17 A27 12 A27 C20 C20 C 0 1 Y N N 37.479 -7.612 22.805 -2.854 0.987 -0.079 C20 A27 13 A27 C21 C21 C 0 1 Y N N 37.327 -7.071 21.526 -3.621 0.223 -0.958 C21 A27 14 A27 C22 C22 C 0 1 Y N N 36.210 -6.309 21.213 -4.993 0.359 -0.971 C22 A27 15 A27 C23 C23 C 0 1 Y N N 35.215 -6.126 22.167 -5.611 1.255 -0.110 C23 A27 16 A27 C24 C24 C 0 1 Y N N 35.347 -6.684 23.439 -4.851 2.018 0.766 C24 A27 17 A27 C25 C25 C 0 1 Y N N 36.461 -7.466 23.754 -3.479 1.883 0.789 C25 A27 18 A27 O30 O30 O 0 1 N N N 34.113 -5.406 21.838 -6.964 1.387 -0.125 O30 A27 19 A27 N31 N31 N 0 1 Y N N 40.856 -10.801 21.377 1.843 2.737 -0.162 N31 A27 20 A27 N32 N32 N 0 1 Y N N 41.872 -11.257 21.912 3.058 2.045 -0.112 N32 A27 21 A27 C33 C33 C 0 1 Y N N 42.035 -10.748 23.130 2.839 0.760 -0.034 C33 A27 22 A27 N34 N34 N 0 1 N N N 43.107 -11.076 23.870 3.815 -0.241 0.034 N34 A27 23 A27 C35 C35 C 0 1 N N N 43.529 -10.628 25.059 5.122 0.090 0.020 C35 A27 24 A27 C36 C36 C 0 1 N N N 44.849 -11.256 25.511 6.173 -0.988 0.093 C36 A27 25 A27 C37 C37 C 0 1 N N N 44.637 -12.700 25.965 7.562 -0.348 0.061 C37 A27 26 A27 C40 C40 C 0 1 N N N 45.812 -13.194 26.807 8.629 -1.442 0.134 C40 A27 27 A27 O46 O46 O 0 1 N N N 42.962 -9.804 25.777 5.452 1.255 -0.050 O46 A27 28 A27 H1 H1 H 0 1 N N N 38.224 -7.344 28.645 -2.073 -4.670 -1.354 H1 A27 29 A27 H2 H2 H 0 1 N N N 38.754 -8.923 26.800 -0.630 -2.682 -1.477 H2 A27 30 A27 H4 H4 H 0 1 N N N 39.389 -5.612 24.139 -2.894 -0.864 1.675 H4 A27 31 A27 H5 H5 H 0 1 N N N 38.885 -4.039 25.977 -4.326 -2.860 1.784 H5 A27 32 A27 H6 H6 H 0 1 N N N 38.292 -4.898 28.228 -3.920 -4.756 0.270 H6 A27 33 A27 H14 H14 H 0 1 N N N 38.524 -9.242 21.122 -1.023 2.951 -0.191 H14 A27 34 A27 H17 H17 H 0 1 N N N 41.114 -8.987 25.316 1.022 -1.561 0.111 H17 A27 35 A27 H21 H21 H 0 1 N N N 38.084 -7.247 20.776 -3.140 -0.474 -1.629 H21 A27 36 A27 H22 H22 H 0 1 N N N 36.114 -5.861 20.235 -5.587 -0.232 -1.652 H22 A27 37 A27 H24 H24 H 0 1 N N N 34.584 -6.511 24.184 -5.335 2.715 1.435 H24 A27 38 A27 H25 H25 H 0 1 N N N 36.535 -7.951 24.716 -2.889 2.473 1.474 H25 A27 39 A27 HO30 HO30 H 0 0 N N N 33.526 -5.366 22.584 -7.424 0.791 0.481 HO30 A27 40 A27 HN34 HN34 H 0 0 N N N 43.692 -11.777 23.462 3.552 -1.173 0.090 HN34 A27 41 A27 H36 H36 H 0 1 N N N 45.558 -11.245 24.670 6.053 -1.550 1.019 H36 A27 42 A27 H36A H36A H 0 0 N N N 45.255 -10.672 26.350 6.063 -1.660 -0.757 H36A A27 43 A27 H37 H37 H 0 1 N N N 43.719 -12.752 26.569 7.682 0.215 -0.865 H37 A27 44 A27 H37A H37A H 0 0 N N N 44.541 -13.342 25.077 7.672 0.325 0.911 H37A A27 45 A27 H40 H40 H 0 1 N N N 45.630 -14.233 27.118 9.619 -0.986 0.112 H40 A27 46 A27 H40A H40A H 0 0 N N N 46.736 -13.146 26.211 8.510 -2.004 1.061 H40A A27 47 A27 H40B H40B H 0 0 N N N 45.917 -12.558 27.698 8.519 -2.115 -0.716 H40B A27 48 A27 HN31 HN31 H 0 0 N N N 40.544 -11.035 20.456 1.747 3.700 -0.222 HN31 A27 49 # 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 A27 C2 C1 DOUB Y N 1 A27 C6 C1 SING Y N 2 A27 C1 H1 SING N N 3 A27 C3 C2 SING Y N 4 A27 C2 H2 SING N N 5 A27 C12 C3 SING Y N 6 A27 C4 C3 DOUB Y N 7 A27 C4 C5 SING Y N 8 A27 C4 H4 SING N N 9 A27 C5 C6 DOUB Y N 10 A27 C5 H5 SING N N 11 A27 C6 H6 SING N N 12 A27 C13 C12 DOUB Y N 13 A27 C12 C17 SING Y N 14 A27 C14 C13 SING Y N 15 A27 C20 C13 SING Y N 16 A27 C14 C15 DOUB Y N 17 A27 C14 H14 SING N N 18 A27 N31 C15 SING Y N 19 A27 C15 C16 SING Y N 20 A27 C33 C16 SING Y N 21 A27 C16 C17 DOUB Y N 22 A27 C17 H17 SING N N 23 A27 C21 C20 DOUB Y N 24 A27 C20 C25 SING Y N 25 A27 C22 C21 SING Y N 26 A27 C21 H21 SING N N 27 A27 C22 C23 DOUB Y N 28 A27 C22 H22 SING N N 29 A27 O30 C23 SING N N 30 A27 C23 C24 SING Y N 31 A27 C24 C25 DOUB Y N 32 A27 C24 H24 SING N N 33 A27 C25 H25 SING N N 34 A27 O30 HO30 SING N N 35 A27 N31 N32 SING Y N 36 A27 N32 C33 DOUB Y N 37 A27 C33 N34 SING N N 38 A27 N34 C35 SING N N 39 A27 N34 HN34 SING N N 40 A27 C35 C36 SING N N 41 A27 C35 O46 DOUB N N 42 A27 C36 C37 SING N N 43 A27 C36 H36 SING N N 44 A27 C36 H36A SING N N 45 A27 C37 C40 SING N N 46 A27 C37 H37 SING N N 47 A27 C37 H37A SING N N 48 A27 C40 H40 SING N N 49 A27 C40 H40A SING N N 50 A27 C40 H40B SING N N 51 A27 N31 HN31 SING N N 52 # 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 A27 SMILES_CANONICAL CACTVS 3.352 "CCCC(=O)Nc1n[nH]c2cc(c3ccc(O)cc3)c(cc12)c4ccccc4" A27 SMILES CACTVS 3.352 "CCCC(=O)Nc1n[nH]c2cc(c3ccc(O)cc3)c(cc12)c4ccccc4" A27 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC(=O)Nc1c2cc(c(cc2[nH]n1)c3ccc(cc3)O)c4ccccc4" A27 SMILES "OpenEye OEToolkits" 1.7.0 "CCCC(=O)Nc1c2cc(c(cc2[nH]n1)c3ccc(cc3)O)c4ccccc4" A27 InChI InChI 1.03 "InChI=1S/C23H21N3O2/c1-2-6-22(28)24-23-20-13-18(15-7-4-3-5-8-15)19(14-21(20)25-26-23)16-9-11-17(27)12-10-16/h3-5,7-14,27H,2,6H2,1H3,(H2,24,25,26,28)" A27 InChIKey InChI 1.03 KYYOHACAJWYNOT-UHFFFAOYSA-N # 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 A27 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A27 "Create component" 2010-01-22 RCSB A27 "Modify aromatic_flag" 2011-06-04 RCSB A27 "Modify descriptor" 2011-06-04 RCSB #