data_KI3 # _chem_comp.id KI3 _chem_comp.name "3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-27 _chem_comp.pdbx_modified_date 2016-02-19 _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 284.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KI3 _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 5HS3 _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 KI3 O01 O1 O 0 1 N N N 37.426 45.119 29.978 -4.879 -2.259 -0.145 O01 KI3 1 KI3 C02 C1 C 0 1 Y N N 37.901 44.392 28.873 -3.892 -1.330 -0.094 C02 KI3 2 KI3 C03 C2 C 0 1 Y N N 37.590 44.794 27.583 -4.223 0.017 0.045 C03 KI3 3 KI3 C04 C3 C 0 1 Y N N 38.059 44.081 26.499 -3.231 0.951 0.101 C04 KI3 4 KI3 C05 C4 C 0 1 N N N 37.663 44.596 25.130 -3.563 2.413 0.252 C05 KI3 5 KI3 C06 C5 C 0 1 Y N N 38.872 42.926 26.741 -1.883 0.525 0.016 C06 KI3 6 KI3 C07 C6 C 0 1 Y N N 39.144 42.582 28.044 -1.623 -0.843 -0.123 C07 KI3 7 KI3 N08 N1 N 0 1 Y N N 38.661 43.306 29.083 -2.635 -1.715 -0.172 N08 KI3 8 KI3 S09 S1 S 0 1 Y N N 40.124 41.159 27.979 0.112 -1.124 -0.207 S09 KI3 9 KI3 C10 C7 C 0 1 Y N N 40.189 41.011 26.274 0.475 0.584 -0.056 C10 KI3 10 KI3 C11 C8 C 0 1 Y N N 39.452 42.054 25.770 -0.668 1.317 0.051 C11 KI3 11 KI3 N12 N2 N 0 1 N N N 39.323 42.199 24.370 -0.669 2.696 0.182 N12 KI3 12 KI3 C13 C9 C 0 1 N N N 40.917 39.948 25.495 1.779 1.128 -0.047 C13 KI3 13 KI3 O14 O2 O 0 1 N N N 40.961 39.997 24.291 1.936 2.335 -0.093 O14 KI3 14 KI3 C15 C10 C 0 1 Y N N 41.591 38.812 26.213 2.954 0.231 0.019 C15 KI3 15 KI3 C16 C11 C 0 1 Y N N 42.260 39.002 27.414 4.188 0.656 -0.474 C16 KI3 16 KI3 C17 C12 C 0 1 Y N N 42.862 37.939 28.047 5.280 -0.185 -0.409 C17 KI3 17 KI3 C18 C13 C 0 1 Y N N 42.800 36.685 27.479 5.153 -1.447 0.142 C18 KI3 18 KI3 C19 C14 C 0 1 Y N N 42.133 36.492 26.281 3.931 -1.875 0.632 C19 KI3 19 KI3 C20 C15 C 0 1 Y N N 41.526 37.557 25.648 2.833 -1.042 0.579 C20 KI3 20 KI3 H011 H1 H 0 0 N N N 37.731 44.712 30.780 -5.135 -2.608 0.720 H011 KI3 21 KI3 H031 H2 H 0 0 N N N 36.978 45.670 27.426 -5.258 0.319 0.107 H031 KI3 22 KI3 H052 H3 H 0 0 N N N 36.717 44.127 24.821 -3.548 2.892 -0.728 H052 KI3 23 KI3 H053 H4 H 0 0 N N N 37.535 45.688 25.172 -4.556 2.516 0.691 H053 KI3 24 KI3 H051 H5 H 0 0 N N N 38.450 44.347 24.403 -2.827 2.888 0.900 H051 KI3 25 KI3 H122 H6 H 0 0 N N N 38.760 43.001 24.168 0.165 3.171 0.321 H122 KI3 26 KI3 H121 H7 H 0 0 N N N 40.229 42.316 23.962 -1.505 3.187 0.135 H121 KI3 27 KI3 H161 H8 H 0 0 N N N 42.308 39.987 27.853 4.289 1.641 -0.905 H161 KI3 28 KI3 H171 H9 H 0 0 N N N 43.380 38.086 28.983 6.236 0.143 -0.790 H171 KI3 29 KI3 H181 H10 H 0 0 N N N 43.274 35.848 27.971 6.010 -2.102 0.191 H181 KI3 30 KI3 H191 H11 H 0 0 N N N 42.088 35.506 25.842 3.839 -2.862 1.061 H191 KI3 31 KI3 H201 H12 H 0 0 N N N 41.003 37.408 24.715 1.882 -1.375 0.966 H201 KI3 32 # 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 KI3 O14 C13 DOUB N N 1 KI3 N12 C11 SING N N 2 KI3 C05 C04 SING N N 3 KI3 C13 C15 SING N N 4 KI3 C13 C10 SING N N 5 KI3 C20 C15 DOUB Y N 6 KI3 C20 C19 SING Y N 7 KI3 C11 C10 DOUB Y N 8 KI3 C11 C06 SING Y N 9 KI3 C15 C16 SING Y N 10 KI3 C10 S09 SING Y N 11 KI3 C19 C18 DOUB Y N 12 KI3 C04 C06 DOUB Y N 13 KI3 C04 C03 SING Y N 14 KI3 C06 C07 SING Y N 15 KI3 C16 C17 DOUB Y N 16 KI3 C18 C17 SING Y N 17 KI3 C03 C02 DOUB Y N 18 KI3 S09 C07 SING Y N 19 KI3 C07 N08 DOUB Y N 20 KI3 C02 N08 SING Y N 21 KI3 C02 O01 SING N N 22 KI3 O01 H011 SING N N 23 KI3 C03 H031 SING N N 24 KI3 C05 H052 SING N N 25 KI3 C05 H053 SING N N 26 KI3 C05 H051 SING N N 27 KI3 N12 H122 SING N N 28 KI3 N12 H121 SING N N 29 KI3 C16 H161 SING N N 30 KI3 C17 H171 SING N N 31 KI3 C18 H181 SING N N 32 KI3 C19 H191 SING N N 33 KI3 C20 H201 SING N N 34 # 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 KI3 SMILES ACDLabs 12.01 "Oc1nc2c(c(c1)C)c(c(s2)C(c3ccccc3)=O)N" KI3 InChI InChI 1.03 "InChI=1S/C15H12N2O2S/c1-8-7-10(18)17-15-11(8)12(16)14(20-15)13(19)9-5-3-2-4-6-9/h2-7H,16H2,1H3,(H,17,18)" KI3 InChIKey InChI 1.03 PNCPOBGZUHFDDF-UHFFFAOYSA-N KI3 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(O)nc2sc(c(N)c12)C(=O)c3ccccc3" KI3 SMILES CACTVS 3.385 "Cc1cc(O)nc2sc(c(N)c12)C(=O)c3ccccc3" KI3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(nc2c1c(c(s2)C(=O)c3ccccc3)N)O" KI3 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(nc2c1c(c(s2)C(=O)c3ccccc3)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 KI3 "SYSTEMATIC NAME" ACDLabs 12.01 "(3-amino-6-hydroxy-4-methylthieno[2,3-b]pyridin-2-yl)(phenyl)methanone" KI3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3-azanyl-4-methyl-6-oxidanyl-thieno[2,3-b]pyridin-2-yl)-phenyl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KI3 "Create component" 2016-01-27 PDBJ KI3 "Initial release" 2016-02-24 RCSB #