data_K0S # _chem_comp.id K0S _chem_comp.name "N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 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 2018-10-25 _chem_comp.pdbx_modified_date 2018-12-14 _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 248.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K0S _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 5QJF _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 K0S N1 N1 N 0 1 Y N N -21.057 29.309 -59.779 -1.123 -1.069 -0.247 N1 K0S 1 K0S N3 N2 N 0 1 Y N N -21.874 34.234 -56.362 3.440 1.134 0.080 N3 K0S 2 K0S C4 C1 C 0 1 Y N N -21.140 30.006 -58.610 -0.632 0.136 -0.218 C4 K0S 3 K0S C5 C2 C 0 1 N N N -21.062 32.015 -57.059 1.645 -0.500 -0.043 C5 K0S 4 K0S C6 C3 C 0 1 Y N N -20.864 33.508 -56.979 3.079 -0.143 0.062 C6 K0S 5 K0S C7 C4 C 0 1 Y N N -19.668 34.080 -57.460 4.038 -1.151 0.139 C7 K0S 6 K0S C8 C5 C 0 1 Y N N -19.502 35.471 -57.280 5.375 -0.801 0.237 C8 K0S 7 K0S C10 C6 C 0 1 Y N N -21.680 35.563 -56.200 4.701 1.494 0.173 C10 K0S 8 K0S N N3 N 0 1 Y N N -21.368 27.970 -59.636 -2.375 -1.189 -0.340 N K0S 9 K0S C C7 C 0 1 N N N -22.743 24.095 -57.955 -6.725 0.067 0.775 C K0S 10 K0S O O1 O 0 1 N N N -21.290 31.407 -56.012 1.309 -1.668 -0.061 O K0S 11 K0S C1 C8 C 0 1 N N N -22.609 25.395 -58.706 -5.201 -0.005 0.889 C1 K0S 12 K0S C2 C9 C 0 1 N N N -21.988 26.360 -57.782 -4.586 -0.037 -0.512 C2 K0S 13 K0S C3 C10 C 0 1 Y N N -21.671 27.640 -58.386 -3.085 -0.108 -0.399 C3 K0S 14 K0S C9 C11 C 0 1 Y N N -20.512 36.224 -56.643 5.707 0.545 0.254 C9 K0S 15 K0S N2 N4 N 0 1 N N N -20.947 31.390 -58.364 0.713 0.471 -0.119 N2 K0S 16 K0S S S1 S 0 1 Y N N -21.621 28.938 -57.282 -1.982 1.268 -0.325 S K0S 17 K0S H1 H1 H 0 1 N N N -18.912 33.480 -57.945 3.743 -2.190 0.124 H1 K0S 18 K0S H2 H2 H 0 1 N N N -18.604 35.958 -57.629 6.141 -1.560 0.299 H2 K0S 19 K0S H3 H3 H 0 1 N N N -22.449 36.143 -55.712 4.957 2.543 0.185 H3 K0S 20 K0S H4 H4 H 0 1 N N N -23.204 23.340 -58.608 -7.164 0.090 1.772 H4 K0S 21 K0S H5 H5 H 0 1 N N N -21.747 23.749 -57.641 -7.007 0.970 0.233 H5 K0S 22 K0S H6 H6 H 0 1 N N N -23.375 24.248 -57.068 -7.091 -0.808 0.237 H6 K0S 23 K0S H7 H7 H 0 1 N N N -21.972 25.256 -59.592 -4.835 0.870 1.427 H7 K0S 24 K0S H8 H8 H 0 1 N N N -23.600 25.755 -59.019 -4.920 -0.908 1.430 H8 K0S 25 K0S H9 H9 H 0 1 N N N -22.683 26.535 -56.947 -4.952 -0.912 -1.049 H9 K0S 26 K0S H10 H10 H 0 1 N N N -21.056 25.919 -57.398 -4.867 0.866 -1.053 H10 K0S 27 K0S H11 H11 H 0 1 N N N -20.394 37.288 -56.497 6.741 0.850 0.329 H11 K0S 28 K0S H12 H12 H 0 1 N N N -20.716 31.974 -59.142 0.981 1.403 -0.105 H12 K0S 29 # 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 K0S N1 N SING Y N 1 K0S N1 C4 DOUB Y N 2 K0S N C3 DOUB Y N 3 K0S C1 C SING N N 4 K0S C1 C2 SING N N 5 K0S C4 N2 SING N N 6 K0S C4 S SING Y N 7 K0S C3 C2 SING N N 8 K0S C3 S SING Y N 9 K0S N2 C5 SING N N 10 K0S C7 C8 DOUB Y N 11 K0S C7 C6 SING Y N 12 K0S C8 C9 SING Y N 13 K0S C5 C6 SING N N 14 K0S C5 O DOUB N N 15 K0S C6 N3 DOUB Y N 16 K0S C9 C10 DOUB Y N 17 K0S N3 C10 SING Y N 18 K0S C7 H1 SING N N 19 K0S C8 H2 SING N N 20 K0S C10 H3 SING N N 21 K0S C H4 SING N N 22 K0S C H5 SING N N 23 K0S C H6 SING N N 24 K0S C1 H7 SING N N 25 K0S C1 H8 SING N N 26 K0S C2 H9 SING N N 27 K0S C2 H10 SING N N 28 K0S C9 H11 SING N N 29 K0S N2 H12 SING N N 30 # 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 K0S SMILES ACDLabs 12.01 "n1nc(CCC)sc1NC(c2ncccc2)=O" K0S InChI InChI 1.03 "InChI=1S/C11H12N4OS/c1-2-5-9-14-15-11(17-9)13-10(16)8-6-3-4-7-12-8/h3-4,6-7H,2,5H2,1H3,(H,13,15,16)" K0S InChIKey InChI 1.03 YLIXOWXKFVUKRS-UHFFFAOYSA-N K0S SMILES_CANONICAL CACTVS 3.385 "CCCc1sc(NC(=O)c2ccccn2)nn1" K0S SMILES CACTVS 3.385 "CCCc1sc(NC(=O)c2ccccn2)nn1" K0S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCc1nnc(s1)NC(=O)c2ccccn2" K0S SMILES "OpenEye OEToolkits" 2.0.6 "CCCc1nnc(s1)NC(=O)c2ccccn2" # 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 K0S "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide" K0S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-2-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 K0S "Create component" 2018-10-25 RCSB K0S "Initial release" 2018-12-19 RCSB #