data_8V7 # _chem_comp.id 8V7 _chem_comp.name "2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N6 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-06 _chem_comp.pdbx_modified_date 2017-03-24 _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 314.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8V7 _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 5V24 _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 8V7 C5 C1 C 0 1 Y N N 9.442 52.554 -7.863 4.503 1.528 0.049 C5 8V7 1 8V7 C8 C2 C 0 1 Y N N 8.720 54.581 -7.681 3.154 -0.176 0.035 C8 8V7 2 8V7 C17 C3 C 0 1 Y N N 11.568 59.134 -4.152 -3.403 0.433 0.072 C17 8V7 3 8V7 C20 C4 C 0 1 Y N N 13.445 60.352 -2.547 -6.055 1.029 -0.071 C20 8V7 4 8V7 C21 C5 C 0 1 Y N N 13.639 59.089 -3.097 -5.597 -0.273 -0.038 C21 8V7 5 8V7 C1 C6 C 0 1 N N N 10.266 53.306 -4.808 2.126 3.094 1.121 C1 8V7 6 8V7 C2 C7 C 0 1 N N N 10.685 53.945 -6.138 2.048 2.107 -0.046 C2 8V7 7 8V7 C3 C8 C 0 1 N N N 12.067 53.411 -6.530 2.075 2.877 -1.368 C3 8V7 8 8V7 N4 N1 N 0 1 Y N N 9.661 53.708 -7.180 3.192 1.193 0.010 N4 8V7 9 8V7 N6 N2 N 0 1 Y N N 8.454 52.737 -8.692 5.194 0.420 0.088 N6 8V7 10 8V7 N7 N3 N 0 1 Y N N 8.022 53.938 -8.591 4.402 -0.593 0.077 N7 8V7 11 8V7 C9 C9 C 0 1 Y N N 8.478 55.984 -7.328 1.947 -1.022 0.010 C9 8V7 12 8V7 N10 N4 N 0 1 Y N N 9.222 56.738 -6.584 0.724 -0.584 0.054 N10 8V7 13 8V7 C11 C10 C 0 1 Y N N 8.800 57.982 -6.410 -0.223 -1.509 0.021 C11 8V7 14 8V7 C12 C11 C 0 1 Y N N 7.633 58.288 -7.045 0.230 -2.793 -0.055 C12 8V7 15 8V7 S13 S1 S 0 1 Y N N 7.096 56.900 -7.892 1.939 -2.779 -0.091 S13 8V7 16 8V7 C14 C12 C 0 1 N N N 9.557 58.928 -5.582 -1.658 -1.176 0.063 C14 8V7 17 8V7 O15 O1 O 0 1 N N N 9.162 60.076 -5.457 -2.489 -2.064 0.031 O15 8V7 18 8V7 N16 N5 N 0 1 N N N 10.676 58.451 -4.979 -2.049 0.111 0.138 N16 8V7 19 8V7 C18 C13 C 0 1 Y N N 11.309 60.412 -3.631 -3.793 1.767 0.043 C18 8V7 20 8V7 C19 C14 C 0 1 Y N N 12.254 61.030 -2.819 -5.141 2.073 -0.029 C19 8V7 21 8V7 N22 N6 N 0 1 Y N N 12.715 58.524 -3.868 -4.305 -0.534 0.031 N22 8V7 22 8V7 H1 H1 H 0 1 N N N 9.996 51.635 -7.739 4.906 2.531 0.043 H1 8V7 23 8V7 H2 H2 H 0 1 N N N 14.202 60.801 -1.921 -7.114 1.233 -0.127 H2 8V7 24 8V7 H3 H3 H 0 1 N N N 14.557 58.558 -2.894 -6.305 -1.088 -0.070 H3 8V7 25 8V7 H4 H4 H 0 1 N N N 11.040 53.495 -4.050 3.052 3.665 1.052 H4 8V7 26 8V7 H5 H5 H 0 1 N N N 9.313 53.744 -4.475 1.275 3.773 1.079 H5 8V7 27 8V7 H6 H6 H 0 1 N N N 10.143 52.221 -4.945 2.107 2.545 2.062 H6 8V7 28 8V7 H7 H7 H 0 1 N N N 10.775 55.029 -5.977 1.122 1.535 0.023 H7 8V7 29 8V7 H8 H8 H 0 1 N N N 12.783 53.615 -5.720 3.000 3.448 -1.437 H8 8V7 30 8V7 H9 H9 H 0 1 N N N 12.006 52.326 -6.700 2.019 2.174 -2.199 H9 8V7 31 8V7 H10 H10 H 0 1 N N N 12.404 53.908 -7.451 1.224 3.556 -1.410 H10 8V7 32 8V7 H11 H11 H 0 1 N N N 7.132 59.244 -7.018 -0.391 -3.676 -0.091 H11 8V7 33 8V7 H12 H12 H 0 1 N N N 10.887 57.489 -5.149 -1.388 0.814 0.239 H12 8V7 34 8V7 H13 H13 H 0 1 N N N 10.380 60.913 -3.860 -3.055 2.555 0.077 H13 8V7 35 8V7 H14 H14 H 0 1 N N N 12.071 62.012 -2.408 -5.473 3.100 -0.053 H14 8V7 36 # 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 8V7 N6 N7 SING Y N 1 8V7 N6 C5 DOUB Y N 2 8V7 N7 C8 DOUB Y N 3 8V7 S13 C9 SING Y N 4 8V7 S13 C12 SING Y N 5 8V7 C5 N4 SING Y N 6 8V7 C8 C9 SING N N 7 8V7 C8 N4 SING Y N 8 8V7 C9 N10 DOUB Y N 9 8V7 N4 C2 SING N N 10 8V7 C12 C11 DOUB Y N 11 8V7 N10 C11 SING Y N 12 8V7 C3 C2 SING N N 13 8V7 C11 C14 SING N N 14 8V7 C2 C1 SING N N 15 8V7 C14 O15 DOUB N N 16 8V7 C14 N16 SING N N 17 8V7 N16 C17 SING N N 18 8V7 C17 N22 DOUB Y N 19 8V7 C17 C18 SING Y N 20 8V7 N22 C21 SING Y N 21 8V7 C18 C19 DOUB Y N 22 8V7 C21 C20 DOUB Y N 23 8V7 C19 C20 SING Y N 24 8V7 C5 H1 SING N N 25 8V7 C20 H2 SING N N 26 8V7 C21 H3 SING N N 27 8V7 C1 H4 SING N N 28 8V7 C1 H5 SING N N 29 8V7 C1 H6 SING N N 30 8V7 C2 H7 SING N N 31 8V7 C3 H8 SING N N 32 8V7 C3 H9 SING N N 33 8V7 C3 H10 SING N N 34 8V7 C12 H11 SING N N 35 8V7 N16 H12 SING N N 36 8V7 C18 H13 SING N N 37 8V7 C19 H14 SING N N 38 # 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 8V7 SMILES ACDLabs 12.01 "c3n(c(c2nc(C(=O)Nc1ncccc1)cs2)nn3)C(C)C" 8V7 InChI InChI 1.03 "InChI=1S/C14H14N6OS/c1-9(2)20-8-16-19-12(20)14-17-10(7-22-14)13(21)18-11-5-3-4-6-15-11/h3-9H,1-2H3,(H,15,18,21)" 8V7 InChIKey InChI 1.03 ZHXCEXPJHPAARV-UHFFFAOYSA-N 8V7 SMILES_CANONICAL CACTVS 3.385 "CC(C)n1cnnc1c2scc(n2)C(=O)Nc3ccccn3" 8V7 SMILES CACTVS 3.385 "CC(C)n1cnnc1c2scc(n2)C(=O)Nc3ccccn3" 8V7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1cnnc1c2nc(cs2)C(=O)Nc3ccccn3" 8V7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1cnnc1c2nc(cs2)C(=O)Nc3ccccn3" # 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 8V7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide" 8V7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-propan-2-yl-1,2,4-triazol-3-yl)-~{N}-pyridin-2-yl-1,3-thiazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8V7 "Create component" 2017-03-06 RCSB 8V7 "Initial release" 2017-03-29 RCSB #