data_WTI # _chem_comp.id WTI _chem_comp.name "4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)PYRIDIN-3-YL]BENZAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-16 _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 353.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WTI _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 2WTI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 WTI N01 N01 N 0 1 N N N -45.148 14.320 -13.652 6.886 1.890 -0.726 N01 WTI 1 WTI C02 C02 C 0 1 N N N -46.106 13.479 -12.948 6.476 0.890 0.080 C02 WTI 2 WTI O03 O03 O 0 1 N N N -46.517 12.483 -13.447 7.263 0.359 0.839 O03 WTI 3 WTI C04 C04 C 0 1 Y N N -46.549 13.889 -11.536 5.070 0.439 0.040 C04 WTI 4 WTI C05 C05 C 0 1 Y N N -45.880 15.024 -10.891 4.644 -0.598 0.875 C05 WTI 5 WTI C06 C06 C 0 1 Y N N -46.270 15.425 -9.564 3.334 -1.017 0.837 C06 WTI 6 WTI C07 C07 C 0 1 Y N N -47.337 14.716 -8.881 2.431 -0.407 -0.035 C07 WTI 7 WTI C08 C08 C 0 1 Y N N -47.738 15.187 -7.619 1.021 -0.860 -0.075 C08 WTI 8 WTI C09 C09 C 0 1 Y N N -47.244 16.457 -7.192 -0.021 0.062 0.013 C09 WTI 9 WTI C10 C10 C 0 1 Y N N -47.629 16.976 -5.909 -1.335 -0.417 -0.030 C10 WTI 10 WTI C11 C11 C 0 1 Y N N -47.120 18.210 -5.466 -2.475 0.519 0.059 C11 WTI 11 WTI S12 S12 S 0 1 Y N N -46.026 19.125 -6.259 -2.338 2.262 0.220 S12 WTI 12 WTI C13 C13 C 0 1 Y N N -45.723 20.372 -5.361 -4.085 2.434 0.237 C13 WTI 13 WTI C14 C14 C 0 1 Y N N -46.568 20.254 -4.068 -4.672 1.235 0.126 C14 WTI 14 WTI O15 O15 O 0 1 N N N -46.678 21.080 -2.901 -6.040 1.038 0.106 O15 WTI 15 WTI C16 C16 C 0 1 N N N -47.817 20.753 -2.064 -6.448 -0.245 -0.388 C16 WTI 16 WTI C17 C17 C 0 1 N N N -48.026 19.228 -1.863 -5.598 -1.333 0.275 C17 WTI 17 WTI O18 O18 O 0 1 N N N -48.324 18.531 -3.095 -4.223 -1.143 -0.087 O18 WTI 18 WTI C19 C19 C 0 1 Y N N -47.442 18.879 -4.160 -3.777 0.159 0.022 C19 WTI 19 WTI C20 C20 C 0 1 Y N N -48.537 16.238 -5.050 -1.555 -1.789 -0.157 C20 WTI 20 WTI N21 N21 N 0 1 Y N N -49.042 14.969 -5.486 -0.545 -2.632 -0.238 N21 WTI 21 WTI C22 C22 C 0 1 Y N N -48.663 14.441 -6.753 0.713 -2.223 -0.207 C22 WTI 22 WTI N23 N23 N 0 1 N N N -49.233 13.165 -7.167 1.740 -3.152 -0.302 N23 WTI 23 WTI C24 C24 C 0 1 Y N N -48.006 13.586 -9.531 2.855 0.628 -0.869 C24 WTI 24 WTI C25 C25 C 0 1 Y N N -47.610 13.179 -10.863 4.163 1.053 -0.828 C25 WTI 25 WTI H011 H011 H 0 0 N N N -44.922 13.939 -14.548 7.809 2.186 -0.699 H011 WTI 26 WTI H012 H012 H 0 0 N N N -44.765 15.169 -13.286 6.259 2.310 -1.334 H012 WTI 27 WTI H05 H05 H 0 1 N N N -45.097 15.557 -11.410 5.344 -1.070 1.549 H05 WTI 28 WTI H25 H25 H 0 1 N N N -48.105 12.351 -11.349 4.490 1.857 -1.471 H25 WTI 29 WTI H06 H06 H 0 1 N N N -45.770 16.250 -9.079 3.005 -1.819 1.482 H06 WTI 30 WTI H24 H24 H 0 1 N N N -48.794 13.057 -9.017 2.155 1.100 -1.543 H24 WTI 31 WTI H09 H09 H 0 1 N N N -46.584 17.025 -7.831 0.181 1.118 0.112 H09 WTI 32 WTI H20 H20 H 0 1 N N N -48.829 16.641 -4.092 -2.566 -2.165 -0.190 H20 WTI 33 WTI H13 H13 H 0 1 N N N -45.042 21.175 -5.602 -4.612 3.372 0.325 H13 WTI 34 WTI H161 H161 H 0 0 N N N -47.657 21.209 -1.076 -7.499 -0.409 -0.151 H161 WTI 35 WTI H162 H162 H 0 0 N N N -48.713 21.139 -2.572 -6.307 -0.280 -1.468 H162 WTI 36 WTI H171 H171 H 0 0 N N N -47.102 18.805 -1.442 -5.702 -1.268 1.358 H171 WTI 37 WTI H172 H172 H 0 0 N N N -48.888 19.098 -1.192 -5.931 -2.314 -0.065 H172 WTI 38 WTI H231 H231 H 0 0 N N N -49.364 13.164 -8.158 2.664 -2.858 -0.277 H231 WTI 39 WTI H232 H232 H 0 0 N N N -48.612 12.424 -6.912 1.533 -4.095 -0.394 H232 WTI 40 # 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 WTI N01 C02 SING N N 1 WTI C02 O03 DOUB N N 2 WTI C02 C04 SING N N 3 WTI C04 C05 SING Y N 4 WTI C04 C25 DOUB Y N 5 WTI C05 C06 DOUB Y N 6 WTI C06 C07 SING Y N 7 WTI C07 C08 SING Y N 8 WTI C07 C24 DOUB Y N 9 WTI C08 C09 DOUB Y N 10 WTI C08 C22 SING Y N 11 WTI C09 C10 SING Y N 12 WTI C10 C11 SING Y N 13 WTI C10 C20 DOUB Y N 14 WTI C11 S12 SING Y N 15 WTI C11 C19 DOUB Y N 16 WTI S12 C13 SING Y N 17 WTI C13 C14 DOUB Y N 18 WTI C14 O15 SING N N 19 WTI C14 C19 SING Y N 20 WTI O15 C16 SING N N 21 WTI C16 C17 SING N N 22 WTI C17 O18 SING N N 23 WTI O18 C19 SING N N 24 WTI C20 N21 SING Y N 25 WTI N21 C22 DOUB Y N 26 WTI C22 N23 SING N N 27 WTI C24 C25 SING Y N 28 WTI N01 H011 SING N N 29 WTI N01 H012 SING N N 30 WTI C05 H05 SING N N 31 WTI C25 H25 SING N N 32 WTI C06 H06 SING N N 33 WTI C24 H24 SING N N 34 WTI C09 H09 SING N N 35 WTI C20 H20 SING N N 36 WTI C13 H13 SING N N 37 WTI C16 H161 SING N N 38 WTI C16 H162 SING N N 39 WTI C17 H171 SING N N 40 WTI C17 H172 SING N N 41 WTI N23 H231 SING N N 42 WTI N23 H232 SING N N 43 # 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 WTI SMILES ACDLabs 10.04 "O=C(N)c1ccc(cc1)c4cc(c2scc3OCCOc23)cnc4N" WTI SMILES_CANONICAL CACTVS 3.352 "NC(=O)c1ccc(cc1)c2cc(cnc2N)c3scc4OCCOc34" WTI SMILES CACTVS 3.352 "NC(=O)c1ccc(cc1)c2cc(cnc2N)c3scc4OCCOc34" WTI SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(ccc1c2cc(cnc2N)c3c4c(cs3)OCCO4)C(=O)N" WTI SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(ccc1c2cc(cnc2N)c3c4c(cs3)OCCO4)C(=O)N" WTI InChI InChI 1.03 "InChI=1S/C18H15N3O3S/c19-17-13(10-1-3-11(4-2-10)18(20)22)7-12(8-21-17)16-15-14(9-25-16)23-5-6-24-15/h1-4,7-9H,5-6H2,(H2,19,21)(H2,20,22)" WTI InChIKey InChI 1.03 AWUXFIAHZKNRJF-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 WTI "SYSTEMATIC NAME" ACDLabs 10.04 "4-[2-amino-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridin-3-yl]benzamide" WTI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[2-amino-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridin-3-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WTI "Create component" 2009-09-16 EBI WTI "Modify aromatic_flag" 2011-06-04 RCSB WTI "Modify descriptor" 2011-06-04 RCSB #