data_1SX # _chem_comp.id 1SX _chem_comp.name "4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-24 _chem_comp.pdbx_modified_date 2013-08-23 _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 302.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1SX _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 4KRS _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 1SX C2 C2 C 0 1 N N N -25.867 -10.835 6.684 5.062 -2.191 0.001 C2 LI1 1 1SX C12 C12 C 0 1 Y N N -23.245 -8.745 7.916 2.276 0.483 0.000 C12 LI1 2 1SX C15 C15 C 0 1 N N N -24.316 -6.561 7.895 -0.033 1.024 0.000 C15 LI1 3 1SX C17 C17 C 0 1 Y N N -24.196 -5.078 7.618 -1.452 0.609 0.001 C17 LI1 4 1SX C18 C18 C 0 1 Y N N -22.971 -4.450 7.803 -2.464 1.571 0.001 C18 LI1 5 1SX C20 C20 C 0 1 Y N N -22.814 -3.083 7.564 -3.786 1.177 0.001 C20 LI1 6 1SX C22 C22 C 0 1 Y N N -23.874 -2.282 7.136 -4.110 -0.169 0.000 C22 LI1 7 1SX C23 C23 C 0 1 Y N N -25.105 -2.928 6.944 -3.112 -1.127 0.001 C23 LI1 8 1SX C25 C25 C 0 1 Y N N -25.272 -4.298 7.186 -1.786 -0.746 -0.005 C25 LI1 9 1SX C27 C27 C 0 1 N N N -23.708 -0.754 6.857 -5.556 -0.592 0.000 C27 LI1 10 1SX C28 C28 C 0 1 N N N -23.055 -0.606 5.457 -5.641 -2.119 0.000 C28 LI1 11 1SX S1 S1 S 0 1 N N N -25.023 -11.939 7.891 5.931 -0.594 0.000 S1 LI1 12 1SX C5 C5 C 0 1 N N N -25.587 -9.388 7.184 3.581 -1.815 0.000 C5 LI1 13 1SX N8 N8 N 0 1 Y N N -24.239 -9.557 7.714 3.370 -0.369 -0.000 N8 LI1 14 1SX C9 C9 C 0 1 Y N N -23.830 -10.710 8.080 4.476 0.412 -0.000 C9 LI1 15 1SX N10 N10 N 0 1 Y N N -22.630 -10.732 8.499 4.109 1.677 -0.001 N10 LI1 16 1SX N11 N11 N 0 1 Y N N -22.226 -9.358 8.391 2.711 1.714 -0.001 N11 LI1 17 1SX N13 N13 N 0 1 N N N -23.256 -7.399 7.691 0.941 0.093 0.000 N13 LI1 18 1SX O16 O16 O 0 1 N N N -25.419 -6.916 8.326 0.255 2.205 0.000 O16 LI1 19 1SX C32 C32 C 0 1 N N N -22.796 -0.001 7.876 -6.248 -0.043 1.249 C32 LI1 20 1SX C36 C36 C 0 1 N N N -25.095 -0.032 6.867 -6.248 -0.042 -1.249 C36 LI1 21 1SX H1 H1 H 0 1 N N N -26.949 -11.035 6.670 5.311 -2.760 -0.895 H1 LI1 22 1SX H2 H2 H 0 1 N N N -25.454 -10.980 5.675 5.311 -2.760 0.897 H2 LI1 23 1SX H3 H3 H 0 1 N N N -22.124 -5.030 8.138 -2.212 2.621 0.001 H3 LI1 24 1SX H4 H4 H 0 1 N N N -21.844 -2.632 7.715 -4.569 1.920 0.001 H4 LI1 25 1SX H5 H5 H 0 1 N N N -25.950 -2.351 6.599 -3.372 -2.175 0.001 H5 LI1 26 1SX H6 H6 H 0 1 N N N -26.239 -4.755 7.038 -1.008 -1.495 -0.005 H6 LI1 27 1SX H7 H7 H 0 1 N N N -22.079 -1.114 5.451 -5.148 -2.510 -0.890 H7 LI1 28 1SX H8 H8 H 0 1 N N N -23.709 -1.059 4.698 -5.148 -2.510 0.890 H8 LI1 29 1SX H9 H9 H 0 1 N N N -22.914 0.461 5.229 -6.687 -2.425 -0.000 H9 LI1 30 1SX H10 H10 H 0 1 N N N -25.613 -8.660 6.360 3.110 -2.240 -0.885 H10 LI1 31 1SX H11 H11 H 0 1 N N N -26.297 -9.082 7.966 3.109 -2.240 0.886 H11 LI1 32 1SX H12 H12 H 0 1 N N N -22.412 -6.989 7.346 0.712 -0.850 0.001 H12 LI1 33 1SX H13 H13 H 0 1 N N N -23.227 -0.083 8.885 -7.294 -0.349 1.249 H13 LI1 34 1SX H14 H14 H 0 1 N N N -21.791 -0.449 7.869 -5.755 -0.434 2.139 H14 LI1 35 1SX H15 H15 H 0 1 N N N -22.727 1.059 7.592 -6.188 1.046 1.250 H15 LI1 36 1SX H16 H16 H 0 1 N N N -25.557 -0.138 7.860 -5.755 -0.433 -2.139 H16 LI1 37 1SX H17 H17 H 0 1 N N N -24.954 1.035 6.640 -7.294 -0.348 -1.249 H17 LI1 38 1SX H18 H18 H 0 1 N N N -25.750 -0.485 6.108 -6.188 1.046 -1.249 H18 LI1 39 # 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 1SX C28 C27 SING N N 1 1SX C2 C5 SING N N 2 1SX C2 S1 SING N N 3 1SX C27 C36 SING N N 4 1SX C27 C22 SING N N 5 1SX C27 C32 SING N N 6 1SX C23 C22 DOUB Y N 7 1SX C23 C25 SING Y N 8 1SX C22 C20 SING Y N 9 1SX C5 N8 SING N N 10 1SX C25 C17 DOUB Y N 11 1SX C20 C18 DOUB Y N 12 1SX C17 C18 SING Y N 13 1SX C17 C15 SING N N 14 1SX N13 C15 SING N N 15 1SX N13 C12 SING N N 16 1SX N8 C12 SING Y N 17 1SX N8 C9 SING Y N 18 1SX S1 C9 SING N N 19 1SX C15 O16 DOUB N N 20 1SX C12 N11 DOUB Y N 21 1SX C9 N10 DOUB Y N 22 1SX N11 N10 SING Y N 23 1SX C2 H1 SING N N 24 1SX C2 H2 SING N N 25 1SX C18 H3 SING N N 26 1SX C20 H4 SING N N 27 1SX C23 H5 SING N N 28 1SX C25 H6 SING N N 29 1SX C28 H7 SING N N 30 1SX C28 H8 SING N N 31 1SX C28 H9 SING N N 32 1SX C5 H10 SING N N 33 1SX C5 H11 SING N N 34 1SX N13 H12 SING N N 35 1SX C32 H13 SING N N 36 1SX C32 H14 SING N N 37 1SX C32 H15 SING N N 38 1SX C36 H16 SING N N 39 1SX C36 H17 SING N N 40 1SX C36 H18 SING N N 41 # 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 1SX SMILES ACDLabs 12.01 "O=C(Nc1nnc2SCCn12)c3ccc(cc3)C(C)(C)C" 1SX InChI InChI 1.03 "InChI=1S/C15H18N4OS/c1-15(2,3)11-6-4-10(5-7-11)12(20)16-13-17-18-14-19(13)8-9-21-14/h4-7H,8-9H2,1-3H3,(H,16,17,20)" 1SX InChIKey InChI 1.03 VNFVQSRTHCEODA-UHFFFAOYSA-N 1SX SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)c1ccc(cc1)C(=O)Nc2nnc3SCCn23" 1SX SMILES CACTVS 3.370 "CC(C)(C)c1ccc(cc1)C(=O)Nc2nnc3SCCn23" 1SX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)C(=O)Nc2nnc3n2CCS3" 1SX SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)C(=O)Nc2nnc3n2CCS3" # 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 1SX "SYSTEMATIC NAME" ACDLabs 12.01 "4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)benzamide" 1SX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-tert-butyl-N-(5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-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 1SX "Create component" 2013-05-24 RCSB 1SX "Initial release" 2013-08-28 RCSB #